untitled.cdx
csChFnd80/10232009592D

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   12.1033    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2329    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8406    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1)
5

>  <Formula> (1)
C27H32ClN5O5

>  <MolWeight> (1)
542.02648

>  <Cat> (1)
S1006

>  <Name> (1)
Saracatinib (AZD0530)

>  <Synonyms> (1)
N/A 

>  <Target> (1)
Src, Bcr-Abl

>  <Form> (1)
Free Base

>  <CAS> (1)
379231-04-6

>  <URL> (1)
http://www.selleckchem.com/products/AZD0530.html

$$$$
Dimesna.cdx
csChFnd80/10232009592D

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    2.4249    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4913    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    1.4024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4904    1.7512    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2)
24

>  <Formula> (2)
C4H8Na2O6S4

>  <MolWeight> (2)
326.34226

>  <Cat> (2)
S1201

>  <Name> (2)
Dimesna

>  <Synonyms> (2)
BNP7787, Tavocept, BioNumerik

>  <Target> (2)
Others

>  <Form> (2)
Disodium salt

>  <CAS> (2)
16208-51-8

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

$$$$
RAPAMYCIN.cdx
csChFnd80/10232009592D

 65 68  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3)
27

>  <Formula> (3)
C51H79NO13

>  <MolWeight> (3)
914.17186

>  <Cat> (3)
S1039

>  <Name> (3)
Rapamycin (Sirolimus)

>  <Synonyms> (3)
N/A 

>  <Target> (3)
mTOR 

>  <Form> (3)
Free Base

>  <CAS> (3)
53123-88-9

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

$$$$
untitled.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (4)
40

>  <Formula> (4)
C28H30N6OS

>  <MolWeight> (4)
498.6424

>  <Cat> (4)
S1064

>  <Name> (4)
Masitinib (AB1010)

>  <Synonyms> (4)
N/A 

>  <Target> (4)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (4)
Free Base

>  <CAS> (4)
790299-79-5

>  <URL> (4)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

$$$$
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csChFnd80/10232009592D

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>  <Mol_ID> (5)
45

>  <Formula> (5)
C19H12Cl2N2O2

>  <MolWeight> (5)
371.21678

>  <Cat> (5)
S1075

>  <Name> (5)
SB 216763

>  <Synonyms> (5)
N/A

>  <Target> (5)
GSK-3 

>  <Form> (5)
Free Base

>  <CAS> (5)
280744-09-4

>  <URL> (5)
http://www.selleckchem.com/products/SB-216763.html

$$$$
untitled.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (6)
69

>  <Formula> (6)
C26H30N6O3

>  <MolWeight> (6)
474.5548

>  <Cat> (6)
S1107

>  <Name> (6)
Danusertib (PHA-739358)

>  <Synonyms> (6)
N/A 

>  <Target> (6)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (6)
Free Base

>  <CAS> (6)
827318-97-8

>  <URL> (6)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
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M  END
>  <Mol_ID> (7)
74

>  <Formula> (7)
C53H83NO14

>  <MolWeight> (7)
958.22442

>  <Cat> (7)
S1120

>  <Name> (7)
Everolimus (RAD001)

>  <Synonyms> (7)
Certican, Zortress, Afinitor

>  <Target> (7)
mTOR

>  <Form> (7)
Free Base

>  <CAS> (7)
159351-69-6

>  <URL> (7)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
SRT1720.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (8)
77

>  <Formula> (8)
C25H24ClN7OS

>  <MolWeight> (8)
506.02236

>  <Cat> (8)
S1129

>  <Name> (8)
SRT1720 HCl

>  <Synonyms> (8)
N/A

>  <Target> (8)
Sirtuin

>  <Form> (8)
Hydrochloride

>  <CAS> (8)
1001645-58-4

>  <URL> (8)
http://www.selleckchem.com/products/SRT1720.html

$$$$
untitled.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (9)
93

>  <Formula> (9)
C17H14ClF2N3O3S

>  <MolWeight> (9)
413.8261664

>  <Cat> (9)
S1152

>  <Name> (9)
PLX-4720

>  <Synonyms> (9)
N/A

>  <Target> (9)
Raf 

>  <Form> (9)
Free Base

>  <CAS> (9)
918505-84-7

>  <URL> (9)
http://www.selleckchem.com/products/PLX-4720.html

$$$$
Aprepitant.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (10)
116

>  <Formula> (10)
C23H21F7N4O3

>  <MolWeight> (10)
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>  <Cat> (10)
S1189

>  <Name> (10)
Aprepitant (MK-0869)

>  <Synonyms> (10)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (10)
Substance P

>  <Form> (10)
Free Base

>  <CAS> (10)
170729-80-3

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

$$$$
Agomelatine.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (11)
143

>  <Formula> (11)
C15H17NO2

>  <MolWeight> (11)
243.30098

>  <Cat> (11)
S1243

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Agomelatine

>  <Synonyms> (11)
Valdoxan, Melitor, Thymanax

>  <Target> (11)
5-HT Receptor

>  <Form> (11)
Free Base

>  <CAS> (11)
138112-76-2

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

$$$$
nepafenac.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (12)
149

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C15H14N2O2

>  <MolWeight> (12)
254.28386

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S1255

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Nepafenac

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Nevanac

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COX

>  <Form> (12)
Free Base

>  <CAS> (12)
78281-72-8

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

$$$$
prasugrel.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (13)
151

>  <Formula> (13)
C20H20FNO3S

>  <MolWeight> (13)
373.4411032

>  <Cat> (13)
S1258

>  <Name> (13)
Prasugrel (Effient)

>  <Synonyms> (13)
Effient, Efient, Prasita

>  <Target> (13)
P2 Receptor

>  <Form> (13)
Free Base

>  <CAS> (13)
150322-43-3

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

$$$$
Ramelteon.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (14)
152

>  <Formula> (14)
C16H21NO2

>  <MolWeight> (14)
259.34344

>  <Cat> (14)
S1259

>  <Name> (14)
Ramelteon

>  <Synonyms> (14)
TAK-375

>  <Target> (14)
MT Receptor

>  <Form> (14)
Free Base

>  <CAS> (14)
196597-26-9

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

$$$$
s4261.cdx
csChFnd80/10232009592D

 26 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (15)
153

>  <Formula> (15)
C18H18ClMnN2O4

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>  <Cat> (15)
S4261

>  <Name> (15)
EUK 134

>  <Synonyms> (15)
N/A

>  <Target> (15)
Beta Amyloid

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Complex

>  <CAS> (15)
81065-76-1

>  <URL> (15)
http://www.selleckchem.com/products/euk-134.html

$$$$
Celecoxib.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (16)
155

>  <Formula> (16)
C17H14F3N3O2S

>  <MolWeight> (16)
381.3721696

>  <Cat> (16)
S1261

>  <Name> (16)
Celecoxib

>  <Synonyms> (16)
Celebrex, Celebra 

>  <Target> (16)
COX

>  <Form> (16)
Free Base

>  <CAS> (16)
169590-42-5

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

$$$$
BMS-708163.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (17)
156

>  <Formula> (17)
C20H17ClF4N4O4S

>  <MolWeight> (17)
520.8849928

>  <Cat> (17)
S1262

>  <Name> (17)
BMS-708163 (Avagacestat)

>  <Synonyms> (17)
N/A 

>  <Target> (17)
Gamma-secretase

>  <Form> (17)
Free Base

>  <CAS> (17)
1146699-66-2

>  <URL> (17)
http://www.selleckchem.com/products/BMS-708163.html

$$$$
Amisulpride.cdx
csChFnd80/10232009592D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (18)
162

>  <Formula> (18)
C17H27N3O4S

>  <MolWeight> (18)
369.47898

>  <Cat> (18)
S1280

>  <Name> (18)
Amisulpride

>  <Synonyms> (18)
Solian

>  <Target> (18)
Dopamine Receptor

>  <Form> (18)
Free Base

>  <CAS> (18)
71675-85-9

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

$$$$
Aniracetam.cdx
csChFnd80/10232009592D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (19)
163

>  <Formula> (19)
C12H13NO3

>  <MolWeight> (19)
219.23652

>  <Cat> (19)
S1281

>  <Name> (19)
Aniracetam

>  <Synonyms> (19)
Draganon, Sarpul, Ampamet

>  <Target> (19)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (19)
Free Base

>  <CAS> (19)
72432-10-1

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

$$$$
Asenapine maleate.cdx
csChFnd80/10232009592D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (20)
164

>  <Formula> (20)
C21H20ClNO5

>  <MolWeight> (20)
401.8402

>  <Cat> (20)
S1283

>  <Name> (20)
Asenapine maleate

>  <Synonyms> (20)
Saphris

>  <Target> (20)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (20)
Maleate

>  <CAS> (20)
65576-45-6, 135883-08-8 (Maleic acid)

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

$$$$
Celastrol.cdx
csChFnd80/10232009592D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  1  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
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3928    9.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7928    9.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    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  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  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 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (21)
169

>  <Formula> (21)
C29H38O4

>  <MolWeight> (21)
450.60962

>  <Cat> (21)
S1290

>  <Name> (21)
Celastrol

>  <Synonyms> (21)
N/A

>  <Target> (21)
Proteasome

>  <Form> (21)
Free Base

>  <CAS> (21)
34157-83-0

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

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/10232009592D

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.6727    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    7.2520    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   14.5182    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7265    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 18 19  1  0  0  0  0
 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> (22)
170

>  <Formula> (22)
C21H27Cl3N2O3

>  <MolWeight> (22)
461.80968

>  <Cat> (22)
S1291

>  <Name> (22)
Cetirizine Dihydrochloride

>  <Synonyms> (22)
Zyrtec, Reactine

>  <Target> (22)
Histamine Receptor

>  <Form> (22)
Dihydrochloride

>  <CAS> (22)
83881-52-1

>  <URL> (22)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

$$$$
Cilnidipine.cdx
csChFnd80/10232009592D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2494    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8825    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    7.6927    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
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (23)
171

>  <Formula> (23)
C27H28N2O7

>  <MolWeight> (23)
492.52042

>  <Cat> (23)
S1293

>  <Name> (23)
Cilnidipine

>  <Synonyms> (23)
FRC 8653 

>  <Target> (23)
Calcium Channel

>  <Form> (23)
Free Base

>  <CAS> (23)
132203-70-4

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

$$$$
Diltiazem HCl.cdx
csChFnd80/10232009592D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0318    7.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    7.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    5.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    4.7367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9591    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7477    5.9981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351    7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    3.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7566    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1542    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737    3.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    4.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    1.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    5.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    7.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    7.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    8.1138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    9.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4296    8.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210    9.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177   10.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232    9.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2666    5.8932    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  1  2  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  1  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
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  2  0  0  0  0
  2 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
  7 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  1  1  0  0  0  0
M  END
>  <Mol_ID> (24)
173

>  <Formula> (24)
C22H27ClN2O4S

>  <MolWeight> (24)
450.97878

>  <Cat> (24)
S1865

>  <Name> (24)
Diltiazem HCl

>  <Synonyms> (24)
RG 83606 HCl

>  <Target> (24)
Calcium Channel 

>  <Form> (24)
Hydrochloride

>  <CAS> (24)
33286-22-5 

>  <URL> (24)
http://www.selleckchem.com/products/Diltiazem-HCl(Tiazac).html

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/10232009592D

 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
    4.8287    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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M  END
>  <Mol_ID> (25)
174

>  <Formula> (25)
C17H22ClNO

>  <MolWeight> (25)
291.81568

>  <Cat> (25)
S1866

>  <Name> (25)
Diphenhydramine HCl (Benadryl)

>  <Synonyms> (25)
Dimedrol

>  <Target> (25)
Histamine Receptor

>  <Form> (25)
Hydrochloride

>  <CAS> (25)
147-24-0 

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

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/10232009592D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (26)
175

>  <Formula> (26)
C21H24ClNO

>  <MolWeight> (26)
341.87436

>  <Cat> (26)
S1869

>  <Name> (26)
Dapoxetine hydrochloride (Priligy)

>  <Synonyms> (26)
Priligy, LY-210448 hydrochloride

>  <Target> (26)
5-HT Receptor

>  <Form> (26)
Hydrochloride

>  <CAS> (26)
129938-20-1

>  <URL> (26)
http://www.selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

$$$$
Antipyrine.cdx
csChFnd80/10232009592D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (27)
177

>  <Formula> (27)
C11H12N2O

>  <MolWeight> (27)
188.22578

>  <Cat> (27)
S3173

>  <Name> (27)
Antipyrine

>  <Synonyms> (27)
N/A 

>  <Target> (27)
COX

>  <Form> (27)
Free Base

>  <CAS> (27)
60-80-0

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

$$$$
Felodipine.cdx
csChFnd80/10232009592D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (28)
178

>  <Formula> (28)
C18H19Cl2NO4

>  <MolWeight> (28)
384.25376

>  <Cat> (28)
S1885

>  <Name> (28)
Felodipine (Plendil)

>  <Synonyms> (28)
Renedil, Feloday 

>  <Target> (28)
NULL

>  <Form> (28)
Free Base

>  <CAS> (28)
72509-76-3

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

$$$$
Nizatidine.cdx
csChFnd80/10232009592D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (29)
180

>  <Formula> (29)
C12H21N5O2S2

>  <MolWeight> (29)
331.45744

>  <Cat> (29)
S1890

>  <Name> (29)
Nizatidine

>  <Synonyms> (29)
Axid

>  <Target> (29)
Histamine Receptor

>  <Form> (29)
Free Base

>  <CAS> (29)
76963-41-2

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

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/10232009592D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (30)
181

>  <Formula> (30)
C18H28ClNO2

>  <MolWeight> (30)
325.87342

>  <Cat> (30)
S2041

>  <Name> (30)
Dyclonine hydrochloride

>  <Synonyms> (30)
N/A

>  <Target> (30)
Sodium Channel

>  <Form> (30)
Hydrochloride

>  <CAS> (30)
536-43-6

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

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/10232009592D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.5647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  6  0  0  0
 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (31)
182

>  <Formula> (31)
C10H14N2O4

>  <MolWeight> (31)
226.22916

>  <Cat> (31)
S1891

>  <Name> (31)
Carbidopa

>  <Synonyms> (31)
Lodosyn

>  <Target> (31)
Decarboxylase

>  <Form> (31)
Free Base

>  <CAS> (31)
28860-95-9

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

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/10232009592D

 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
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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
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  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
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 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> (32)
187

>  <Formula> (32)
C17H21ClN2O2

>  <MolWeight> (32)
320.81384

>  <Cat> (32)
S1898

>  <Name> (32)
Tropisetron HCl

>  <Synonyms> (32)
Navoban

>  <Target> (32)
5-HT Receptor

>  <Form> (32)
Hydrochloride

>  <CAS> (32)
105826-92-4 

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

$$$$
Nicotinamide.cdx
csChFnd80/10232009592D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (33)
188

>  <Formula> (33)
C6H6N2O

>  <MolWeight> (33)
122.12464

>  <Cat> (33)
S1899

>  <Name> (33)
Nicotinamide (Vitamin B3)

>  <Synonyms> (33)
Niacinamide

>  <Target> (33)
Sirtuin

>  <Form> (33)
Free Base

>  <CAS> (33)
98-92-0

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

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/10232009592D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    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
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  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
    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  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  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
M  END
>  <Mol_ID> (34)
190

>  <Formula> (34)
C14H10Cl2NNaO2

>  <MolWeight> (34)
318.13047

>  <Cat> (34)
S1903

>  <Name> (34)
Diclofenac Sodium

>  <Synonyms> (34)
GP 45840

>  <Target> (34)
COX

>  <Form> (34)
Sodium Salt 

>  <CAS> (34)
15307-79-6

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

$$$$
HALDOL (haloperidol).cdx
csChFnd80/10232009592D

 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
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   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
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (35)
197

>  <Formula> (35)
C21H23ClFNO2

>  <MolWeight> (35)
375.8642232

>  <Cat> (35)
S1920

>  <Name> (35)
Haloperidol (Haldol)

>  <Synonyms> (35)
Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol, Einalon S

>  <Target> (35)
Dopamine Receptor

>  <Form> (35)
Free Base

>  <CAS> (35)
52-86-8

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

$$$$
Medetomidine hcl.cdx
csChFnd80/10232009592D

 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
    2.5346    4.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    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> (36)
201

>  <Formula> (36)
C13H17ClN2

>  <MolWeight> (36)
236.74048

>  <Cat> (36)
S3060

>  <Name> (36)
Medetomidine HCl

>  <Synonyms> (36)
N/A

>  <Target> (36)
Adrenergic Receptor

>  <Form> (36)
HCl

>  <CAS> (36)
86347-15-1

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

$$$$
Prucalopride.cdx
csChFnd80/10232009592D

 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
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179474-81-8

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

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BACE

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Free Base

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1262036-50-9

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http://www.selleckchem.com/products/LY-2886721.html

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LPA Receptor

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Free Base

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355025-24-0 

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C24H29N5O8S

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Doxazosin mesylate

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Cardura, Carduran 

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Adrenergic Receptor

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Mesylate

>  <CAS> (40)
77883-43-3

>  <URL> (40)
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    7.9737    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874    3.4653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850    5.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  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
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 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (41)
217

>  <Formula> (41)
C17H21NO3

>  <MolWeight> (41)
287.35354

>  <Cat> (41)
S1328

>  <Name> (41)
Etodolac (Lodine)

>  <Synonyms> (41)
Lodine, Lodine XL

>  <Target> (41)
COX
COX

>  <Form> (41)
Free Base

>  <CAS> (41)
41340-25-4

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

$$$$
Etomidate.cdx
csChFnd80/10232009592D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0189    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0593    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    1.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    3.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647    3.6032    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0912    4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5624    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0501    5.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    5.5162    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  1  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
  6 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (42)
218

>  <Formula> (42)
C14H16N2O2

>  <MolWeight> (42)
244.28904

>  <Cat> (42)
S1329

>  <Name> (42)
Etomidate

>  <Synonyms> (42)
Amidate

>  <Target> (42)
GABA Receptor

>  <Form> (42)
Free Base

>  <CAS> (42)
33125-97-2

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

$$$$
Flumazenil.cdx
csChFnd80/10232009592D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    1.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106    5.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    6.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    5.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    5.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3927    4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1958    3.3647    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 11  1  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  0  0  0  0
 10 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  2  0  0  0  0
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 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (43)
220

>  <Formula> (43)
C15H14FN3O3

>  <MolWeight> (43)
303.2883632

>  <Cat> (43)
S1332

>  <Name> (43)
Flumazenil

>  <Synonyms> (43)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (43)
GABA Receptor

>  <Form> (43)
Free Base

>  <CAS> (43)
78755-81-4

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/10232009592D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232    2.7708    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
  8 10  1  0  0  0  0
  1 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
 10 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 10  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (44)
221

>  <Formula> (44)
C17H19ClF3NO

>  <MolWeight> (44)
345.7870696

>  <Cat> (44)
S1333

>  <Name> (44)
Fluoxetine  HCl

>  <Synonyms> (44)
Prozac, Sarafem

>  <Target> (44)
5-HT Receptor

>  <Form> (44)
Hydrochloride

>  <CAS> (44)
56296-78-7

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

$$$$
Flupirtine maleate.cdx
csChFnd80/10232009592D

 30 30  0  0  0  0  0  0  0  0999 V2000
    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
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    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3537    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2359    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5781    2.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
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  1 22  1  0  0  0  0
 23 24  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (45)
222

>  <Formula> (45)
C19H21FN4O6

>  <MolWeight> (45)
420.3916432

>  <Cat> (45)
S1334

>  <Name> (45)
Flupirtine maleate

>  <Synonyms> (45)
Katadolon

>  <Target> (45)
Antimetabolites

>  <Form> (45)
Maleate

>  <CAS> (45)
75507-68-5

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

$$$$
Ginkgolide B.cdx
csChFnd80/10232009592D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2152    3.8048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.1291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    1.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    4.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    5.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    4.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    3.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880    2.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3894    1.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    6.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    7.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6133    7.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6233    8.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379    5.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1393    4.7574    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
  7  8  1  0  0  0  0
  8  4  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  1  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  1  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 11  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  6  0  0  0
  4 20  1  6  0  0  0
  3 21  1  6  0  0  0
  2 22  1  1  0  0  0
 14 23  1  6  0  0  0
 23 24  1  0  0  0  0
  5 24  1  6  0  0  0
 24 25  2  0  0  0  0
 10 26  1  6  0  0  0
 12 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 31  1  1  0  0  0
 16 32  2  0  0  0  0
M  END
>  <Mol_ID> (46)
225

>  <Formula> (46)
C20H24O10

>  <MolWeight> (46)
424.39856

>  <Cat> (46)
S1343

>  <Name> (46)
Ginkgolide B

>  <Synonyms> (46)
BN 52021 

>  <Target> (46)
PAFR

>  <Form> (46)
Free Base

>  <CAS> (46)
15291-77-7

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

$$$$
Levetiracetam.cdx
csChFnd80/10232009592D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.5536    4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    2.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079    3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    4.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 N   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
    1.2124    2.7976    0.0000 C   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
    2.4249    5.1377    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
  1 12  2  0  0  0  0
M  END
>  <Mol_ID> (47)
229

>  <Formula> (47)
C8H14N2O2

>  <MolWeight> (47)
170.20896

>  <Cat> (47)
S1356

>  <Name> (47)
Levetiracetam

>  <Synonyms> (47)
UCB-L059, SIB-S1

>  <Target> (47)
Calcium Channel

>  <Form> (47)
Free Base

>  <CAS> (47)
102767-28-2

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

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/10232009592D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    8.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    9.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808   10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    9.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    8.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6866    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
  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  1  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
 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
 12 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 13  1  0  0  0  0
 19 22  1  0  0  0  0
  3 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
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (48)
230

>  <Formula> (48)
C22H23ClN2O2

>  <MolWeight> (48)
382.88322

>  <Cat> (48)
S1358

>  <Name> (48)
Loratadine

>  <Synonyms> (48)
Alavert, Claritin

>  <Target> (48)
Histamine Receptor

>  <Form> (48)
Free Base

>  <CAS> (48)
79794-75-5

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

$$$$
Mianserin hydrochloride.cdx
csChFnd80/10232009592D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7824    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    1.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    2.7824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3135    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    5.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    4.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    3.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    2.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484    6.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    6.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    2.8043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  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
  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  3  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (49)
243

>  <Formula> (49)
C18H21ClN2

>  <MolWeight> (49)
300.82574

>  <Cat> (49)
S1382

>  <Name> (49)
Mianserin HCl

>  <Synonyms> (49)
ORG GB-94 HCl

>  <Target> (49)
Histamine Receptor(HT receptor)

>  <Form> (49)
Hydrochloride

>  <CAS> (49)
21535-47-7

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

$$$$
Mosapride citrate.cdx
csChFnd80/10232009592D

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413   10.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7488    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    4.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    3.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.9537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3416    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5499    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7581    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5499    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252    3.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3416    3.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4958    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
  7 11  2  0  0  0  0
  1 12  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
 15 16  1  0  0  0  0
 10 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 10  1  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
 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
 26 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
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 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> (50)
244

>  <Formula> (50)
C27H33ClFN3O10

>  <MolWeight> (50)
614.0164232

>  <Cat> (50)
S1385

>  <Name> (50)
Mosapride citrate

>  <Synonyms> (50)
TAK-370, AS-4370, Gasmot

>  <Target> (50)
5-HT Receptor

>  <Form> (50)
Citrate

>  <CAS> (50)
112885-42-4

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

$$$$
Naftopidil.cdx
csChFnd80/10232009592D

 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
    3.7470    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9324    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3275    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0275    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4275    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4275    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0275    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5227    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6227    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3227    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6227    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5251    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8893    3.0269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4893    3.0269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (51)
246

>  <Formula> (51)
C24H30Cl2N2O3

>  <MolWeight> (51)
465.4126

>  <Cat> (51)
S1387

>  <Name> (51)
Naftopidil Dihydrochloride

>  <Synonyms> (51)
Flivas, KT-611, Avishot 

>  <Target> (51)
Adrenergic Receptor

>  <Form> (51)
Dihydrochloride

>  <CAS> (51)
57149-08-3

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

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/10232009592D

 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
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    4.1875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (52)
248

>  <Formula> (52)
C18H20ClN3O

>  <MolWeight> (52)
329.8239

>  <Cat> (52)
S1390

>  <Name> (52)
Ondansetron hydrochloride (Zofran)

>  <Synonyms> (52)
Ondemet, Emeset, Emetron

>  <Target> (52)
5-HT Receptor

>  <Form> (52)
Hydrochloride

>  <CAS> (52)
99614-01-4

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

$$$$
Pizotifen malate.cdx
csChFnd80/10232009592D

 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
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    2.9805    3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    1.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    2.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177    4.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    4.6484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6466    3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (53)
250

>  <Formula> (53)
C23H27NO5S

>  <MolWeight> (53)
429.52918

>  <Cat> (53)
S1394

>  <Name> (53)
Pizotifen malate

>  <Synonyms> (53)
BC-105

>  <Target> (53)
5-HT Receptor

>  <Form> (53)
Malate

>  <CAS> (53)
1201595

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

$$$$
resveratrol.cdx
csChFnd80/10232009592D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    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
  1  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 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
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (54)
251

>  <Formula> (54)
C14H12O3

>  <MolWeight> (54)
228.24328

>  <Cat> (54)
S1396

>  <Name> (54)
Resveratrol

>  <Synonyms> (54)
N/A

>  <Target> (54)
Sirtuin

>  <Form> (54)
Free Base

>  <CAS> (54)
501-36-0

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

$$$$
Rocuronium bromide.cdx
csChFnd80/10232009592D

 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
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    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2448    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    7.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555    9.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    7.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6114    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  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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 17 12  1  0  0  0  0
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 17 19  1  1  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
  5 22  1  1  0  0  0
  1 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 18  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (55)
252

>  <Formula> (55)
C32H53BrN2O4

>  <MolWeight> (55)
609.67822

>  <Cat> (55)
S1397

>  <Name> (55)
Rocuronium bromide

>  <Synonyms> (55)
Zemuron, Esmeron

>  <Target> (55)
AChR

>  <Form> (55)
Bromide

>  <CAS> (55)
119302-91-9

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

$$$$
Trilostane.cdx
csChFnd80/10232009592D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.4138    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8387    1.6899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6262    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    3.0899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0511    3.7899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4760    3.7899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4760    5.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0511    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6303    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2056    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2386    6.9494    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  3  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  1  0  0  0
  3 22  1  0  0  0  0
  4 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 11 27  1  6  0  0  0
 10 28  1  6  0  0  0
M  END
>  <Mol_ID> (56)
257

>  <Formula> (56)
C20H27NO3

>  <MolWeight> (56)
329.43328

>  <Cat> (56)
S1404

>  <Name> (56)
Trilostane

>  <Synonyms> (56)
Vetoryl

>  <Target> (56)
Dehydrogenase

>  <Form> (56)
Free Base

>  <CAS> (56)
13647-35-3

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

$$$$
Vecuronium Bromide.cdx
csChFnd80/10232009592D

 45 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    6.7229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3891    8.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4026    9.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637   10.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550    8.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    5.5903    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.9448    4.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    4.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0448    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8755    2.2942    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
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
  7  4  1  1  0  0  0
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 16 11  1  0  0  0  0
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 20 16  1  0  0  0  0
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 23 18  1  0  0  0  0
  8 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 11 28  1  1  0  0  0
 10 29  1  6  0  0  0
 16 30  1  6  0  0  0
 15 31  1  1  0  0  0
 18 32  1  1  0  0  0
 17 33  1  6  0  0  0
 23 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 22 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 38 44  1  0  0  0  0
M  END
>  <Mol_ID> (57)
258

>  <Formula> (57)
C34H57BrN2O4

>  <MolWeight> (57)
637.73138

>  <Cat> (57)
S1405

>  <Name> (57)
Vecuronium Bromide

>  <Synonyms> (57)
Norcuron, Org NC 45

>  <Target> (57)
AChR

>  <Form> (57)
Bromide

>  <CAS> (57)
50700-72-6

>  <URL> (57)
http://www.selleckchem.com/products/Vecuronium-Bromide.html#

$$$$
Alfuzosin HCl.cdx
csChFnd80/10232009592D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4207    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.4472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5198    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.2545    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   14.5198    5.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0903    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4884    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9901    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9021    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (58)
261

>  <Formula> (58)
C19H28ClN5O4

>  <MolWeight> (58)
425.90972

>  <Cat> (58)
S1409

>  <Name> (58)
Alfuzosin hydrochloride (Uroxatral)

>  <Synonyms> (58)
Uroxatral

>  <Target> (58)
Adrenergic Receptor

>  <Form> (58)
Hydrochloride

>  <CAS> (58)
81403-68-1

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

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/10232009592D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    4.1665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    5.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    2.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  7 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (59)
262

>  <Formula> (59)
C16H18ClNO6S2

>  <MolWeight> (59)
419.90022

>  <Cat> (59)
S1415

>  <Name> (59)
Clopidogrel (Plavix)

>  <Synonyms> (59)
Iscover 

>  <Target> (59)
P2 Receptor

>  <Form> (59)
Sulfate

>  <CAS> (59)
120202-66-6

>  <URL> (59)
http://www.selleckchem.com/products/Clopidogrel-bisulfate.html

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/10232009592D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  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
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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 13  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
 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
 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (60)
265

>  <Formula> (60)
C24H35Cl2N3O4

>  <MolWeight> (60)
500.4584

>  <Cat> (60)
S1425

>  <Name> (60)
Ranolazine dihydrochloride

>  <Synonyms> (60)
RS 43285-193, RS-43285, Ranexa, renolazine 

>  <Target> (60)
Calcium Channel

>  <Form> (60)
Dihydrochloride

>  <CAS> (60)
95635-56-6

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

$$$$

csChFnd80/10232009592D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.6498   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -6.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -9.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450   -7.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -5.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2213   -5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6539   -3.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0233   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7171   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374   -6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -7.2287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -6.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -8.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -5.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479   -7.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9770   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1894   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6143   -7.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -9.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645   -5.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (61)
270

>  <Formula> (61)
C18H27N3O6S

>  <MolWeight> (61)
413.48848

>  <Cat> (61)
S1432

>  <Name> (61)
Sumatriptan succinate

>  <Synonyms> (61)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (61)
5-HT Receptor

>  <Form> (61)
Succinate

>  <CAS> (61)
103628-48-4

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

$$$$
Tianeptine sodium salt.cdx
csChFnd80/10232009592D

 30 31  0  0  0  0  0  0  0  0999 V2000
    7.8404   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    8.4457    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2998    8.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073   10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   11.2799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   11.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0885    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920    8.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034   10.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245   12.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   12.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6521   11.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   11.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279    8.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    7.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913    6.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    4.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    3.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    2.3091    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8964    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.4832    9.0707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  2  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <Mol_ID> (62)
271

>  <Formula> (62)
C21H24ClN2NaO4S

>  <MolWeight> (62)
458.93403

>  <Cat> (62)
S1436

>  <Name> (62)
Tianeptine sodium

>  <Synonyms> (62)
Stablon, Coaxil, Tatinol

>  <Target> (62)
5-HT Receptor

>  <Form> (62)
Sodium Salt

>  <CAS> (62)
30123-17-2

>  <URL> (62)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

$$$$
Topiramate.cdx
csChFnd80/10232009592D

 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
    6.5139    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.3920    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    4.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    6.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    3.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  6  0  0  0
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  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (63)
272

>  <Formula> (63)
C12H21NO8S

>  <MolWeight> (63)
339.36204

>  <Cat> (63)
S1438

>  <Name> (63)
Topiramate

>  <Synonyms> (63)
Topamax

>  <Target> (63)
Carbonic Anhydrase

>  <Form> (63)
Free Base

>  <CAS> (63)
97240-79-4

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

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/10232009592D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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> (64)
274

>  <Formula> (64)
C17H28ClNO2

>  <MolWeight> (64)
313.86272

>  <Cat> (64)
S1441

>  <Name> (64)
Venlafaxine HCl

>  <Synonyms> (64)
Effexor, Efexor 

>  <Target> (64)
5-HT Receptor

>  <Form> (64)
Hydrochloride

>  <CAS> (64)
99300-78-4

>  <URL> (64)
http://www.selleckchem.com/products/Venlafaxine-hydrochloride.html

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/10232009592D

 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
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   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
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   11.2530    3.2522    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
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  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (65)
277

>  <Formula> (65)
C21H22Cl2N4OS

>  <MolWeight> (65)
449.39658

>  <Cat> (65)
S1444

>  <Name> (65)
Ziprasidone hydrochloride

>  <Synonyms> (65)
Geodon, Zeldox

>  <Target> (65)
5-HT Receptor,Dopamine Receptor

>  <Form> (65)
Hydrochloride

>  <CAS> (65)
122883-93-6

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

$$$$
Zonisamide.cdx
csChFnd80/10232009592D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.7698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (66)
278

>  <Formula> (66)
C8H8N2O3S

>  <MolWeight> (66)
212.22572

>  <Cat> (66)
S1445

>  <Name> (66)
Zonisamide

>  <Synonyms> (66)
Zonegran

>  <Target> (66)
Sodium Channel

>  <Form> (66)
Free Base

>  <CAS> (66)
68291-97-4

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

$$$$
SB207499.cdx
csChFnd80/10232009592D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.6322    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (67)
283

>  <Formula> (67)
C20H25NO4

>  <MolWeight> (67)
343.4168

>  <Cat> (67)
S1455

>  <Name> (67)
Cilomilast (SB-207499)

>  <Synonyms> (67)
N/A 

>  <Target> (67)
PDE

>  <Form> (67)
Free Base

>  <CAS> (67)
153259-65-5

>  <URL> (67)
http://www.selleckchem.com/products/Cilomilast(SB-207499).html

$$$$
sp600125.cdx
csChFnd80/10232009592D

 17 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (68)
286

>  <Formula> (68)
C14H8N2O

>  <MolWeight> (68)
220.22612

>  <Cat> (68)
S1460

>  <Name> (68)
SP600125

>  <Synonyms> (68)
N/A

>  <Target> (68)
JNK

>  <Form> (68)
Free Base

>  <CAS> (68)
129-56-6

>  <URL> (68)
http://www.selleckchem.com/products/SP600125.html

$$$$
FCE28073.cdx
csChFnd80/10232009592D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7164    5.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    6.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    7.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5661    6.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    7.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    5.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6096    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    2.8000    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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 23 24  1  0  0  0  0
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 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (69)
294

>  <Formula> (69)
C18H23FN2O5S

>  <MolWeight> (69)
398.4490232

>  <Cat> (69)
S1472

>  <Name> (69)
Safinamide Mesylate (FCE28073)

>  <Synonyms> (69)
FCE-28073(R-isomer), PNU-151774E, NW-1015 

>  <Target> (69)
MAO

>  <Form> (69)
Mesylate

>  <CAS> (69)
202825-46-5

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

$$$$
LY-335979.cdx
csChFnd80/10232009592D

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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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    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
    6.0622    4.2000    0.0000 C   0  0  1  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
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    9.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 10  2  1  0  0  0  0
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 13  6  1  0  0  0  0
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 20 15  1  0  0  0  0
 11 21  1  1  0  0  0
 22 23  1  0  0  0  0
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 25 24  1  6  0  0  0
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 28 22  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 24  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 28  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 22 18  1  1  0  0  0
 26 37  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (70)
299

>  <Formula> (70)
C32H34Cl3F2N3O2

>  <MolWeight> (70)
636.9870664

>  <Cat> (70)
S1481

>  <Name> (70)
LY335979 (Zosuquidar trihydrochloride)

>  <Synonyms> (70)
RS-33295-198

>  <Target> (70)
P-gp

>  <Form> (70)
Trihydrochlorid

>  <CAS> (70)
167465-36-3

>  <URL> (70)
http://www.selleckchem.com/products/LY335979.html

$$$$
Iloperidone.cdx
csChFnd80/10232009592D

 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
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    0.2674    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
  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
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 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> (71)
301

>  <Formula> (71)
C24H27FN2O4

>  <MolWeight> (71)
426.4805832

>  <Cat> (71)
S1483

>  <Name> (71)
Iloperidone (Fanapt)

>  <Synonyms> (71)
Fanapta, Zomaril 

>  <Target> (71)
5-HT Receptor

>  <Form> (71)
Free Base

>  <CAS> (71)
133454-47-4

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

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/10232009592D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   11.1023    8.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3002    6.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (72)
306

>  <Formula> (72)
C17H26ClN3O2S

>  <MolWeight> (72)
371.92524

>  <Cat> (72)
S1488

>  <Name> (72)
Naratriptan HCl

>  <Synonyms> (72)
Amerge, Naramig

>  <Target> (72)
5-HT Receptor

>  <Form> (72)
Hydrochloride

>  <CAS> (72)
143388-64-1

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

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/10232009592D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (73)
312

>  <Formula> (73)
C10H14N4O4

>  <MolWeight> (73)
254.24256

>  <Cat> (73)
S1504

>  <Name> (73)
Dyphylline (Dilor)

>  <Synonyms> (73)
Neothylline, Lufyllin, diprophylline

>  <Target> (73)
PDE

>  <Form> (73)
Free Base

>  <CAS> (73)
479-18-5

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

$$$$
CIALIS (tadalafil).cdx
csChFnd80/10232009592D

 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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    4.8497    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1783    8.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    9.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    9.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    1.2790    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  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
  3 20  2  0  0  0  0
  5 21  1  6  0  0  0
  7 22  1  1  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
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (74)
314

>  <Formula> (74)
C22H19N3O4

>  <MolWeight> (74)
389.40396

>  <Cat> (74)
S1512

>  <Name> (74)
Tadalafil (Cialis)

>  <Synonyms> (74)
IC 351

>  <Target> (74)
PDE

>  <Form> (74)
Free Base

>  <CAS> (74)
171596-29-5

>  <URL> (74)
http://www.selleckchem.com/products/Tadalafil(Cialis).html

$$$$
Milnacipran hydrochloride.cdx
csChFnd80/10232009592D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8165    3.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1165    4.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    3.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    1.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    4.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    6.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    7.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    6.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    4.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    4.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2852    4.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837    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  1  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
  2 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (75)
327

>  <Formula> (75)
C15H23ClN2O

>  <MolWeight> (75)
282.80892

>  <Cat> (75)
S3140

>  <Name> (75)
Milnacipran HCl

>  <Synonyms> (75)
N/A

>  <Target> (75)
5-HT Receptor

>  <Form> (75)
HCl

>  <CAS> (75)
101152-94-7

>  <URL> (75)
http://www.selleckchem.com/products/milnacipran-hydrochloride.html

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/10232009592D

 33 36  0  0  0  0  0  0  0  0999 V2000
   11.6251    3.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6903    2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9339    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1125    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0474    3.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8037    4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627    1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2320    2.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3573    4.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3814    4.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2029    3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    3.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7482    5.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    5.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239    4.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4894    4.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    5.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0404    3.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4257    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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  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  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 31  2  0  0  0  0
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 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 19 24  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
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (76)
328

>  <Formula> (76)
C28H31BrN2O2

>  <MolWeight> (76)
507.46194

>  <Cat> (76)
S3144

>  <Name> (76)
Darifenacin HBr

>  <Synonyms> (76)
N/A 

>  <Target> (76)
AChR

>  <Form> (76)
HBr

>  <CAS> (76)
133099-07-7

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

$$$$
2-Thiouracil.cdx
csChFnd80/10232009592D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (77)
329

>  <Formula> (77)
C4H4N2OS

>  <MolWeight> (77)
128.15236

>  <Cat> (77)
S3100

>  <Name> (77)
2-Thiouracil

>  <Synonyms> (77)
N/A 

>  <Target> (77)
Others

>  <Form> (77)
Free Base

>  <CAS> (77)
141-90-2

>  <URL> (77)
http://www.selleckchem.com/products/2-thiouracil.html

$$$$
Pimobendan.cdx
csChFnd80/10232009592D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.2903    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1143    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3267    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> (78)
335

>  <Formula> (78)
C19H18N4O2

>  <MolWeight> (78)
334.37182

>  <Cat> (78)
S1550

>  <Name> (78)
Pimobendan (Vetmedin)

>  <Synonyms> (78)
Acardi, pimobendane

>  <Target> (78)
PDE

>  <Form> (78)
Free Base

>  <CAS> (78)
74150-27-9

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

$$$$
Azelastine hydrochloride.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (79)
337

>  <Formula> (79)
C22H25Cl2N3O

>  <MolWeight> (79)
418.3594

>  <Cat> (79)
S2552

>  <Name> (79)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (79)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (79)
Histamine Receptor

>  <Form> (79)
Hydrochloride

>  <CAS> (79)
79307-93-0

>  <URL> (79)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

$$$$
EX527.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (80)
340

>  <Formula> (80)
C13H13ClN2O

>  <MolWeight> (80)
248.70812

>  <Cat> (80)
S1541

>  <Name> (80)
EX 527

>  <Synonyms> (80)
SEN0014196

>  <Target> (80)
Sirtuin

>  <Form> (80)
Free Base

>  <CAS> (80)
49843-98-3

>  <URL> (80)
http://www.selleckchem.com/products/EX-527.html

$$$$
Fasudil HCl.cdx
csChFnd80/10232009592D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (81)
352

>  <Formula> (81)
C14H18ClN3O2S

>  <MolWeight> (81)
327.82962

>  <Cat> (81)
S1573

>  <Name> (81)
Fasudil HCl (HA-1077)

>  <Synonyms> (81)
AT-877 

>  <Target> (81)
ROCK

>  <Form> (81)
Hydrochloride

>  <CAS> (81)
105628-07-7

>  <URL> (81)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
Semagacestat.cdx
csChFnd80/10232009592D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (82)
358

>  <Formula> (82)
C19H27N3O4

>  <MolWeight> (82)
361.43538

>  <Cat> (82)
S1594

>  <Name> (82)
Semagacestat (LY450139)

>  <Synonyms> (82)
LY-450139, LY450139

>  <Target> (82)
Gamma-secretase

>  <Form> (82)
Free Base

>  <CAS> (82)
425386-60-3

>  <URL> (82)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$
Reserpine.cdx
csChFnd80/10232009592D

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   11.0534    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    4.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8409    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0534    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2658    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4783    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4783    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8989    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1114    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1114    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8989    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3196    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5320    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3196    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5320    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8989    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1071    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  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
  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  9  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  1  0  0  0
  8 25  1  6  0  0  0
  9 26  1  6  0  0  0
 11 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 12 31  1  6  0  0  0
 31 32  1  0  0  0  0
 13 33  1  1  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  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 36  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (83)
359

>  <Formula> (83)
C33H40N2O9

>  <MolWeight> (83)
608.6787

>  <Cat> (83)
S1601

>  <Name> (83)
Reserpine

>  <Synonyms> (83)
N/A

>  <Target> (83)
Others

>  <Form> (83)
Free Base

>  <CAS> (83)
50-55-5

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

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/10232009592D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.2471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 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> (84)
364

>  <Formula> (84)
C22H25N5O2

>  <MolWeight> (84)
391.4662

>  <Cat> (84)
S1607

>  <Name> (84)
Rizatriptan Benzoate (Maxalt)

>  <Synonyms> (84)
MK-462, Maxalt

>  <Target> (84)
NULL

>  <Form> (84)
Benzoate

>  <CAS> (84)
145202-66-0

>  <URL> (84)
http://www.selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/10232009592D

 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> (85)
365

>  <Formula> (85)
C9H13BrN2O2

>  <MolWeight> (85)
261.11572

>  <Cat> (85)
S1608

>  <Name> (85)
Pyridostigmine Bromide (Mestinon)

>  <Synonyms> (85)
N/A

>  <Target> (85)
AChR

>  <Form> (85)
Bromide

>  <CAS> (85)
101-26-8

>  <URL> (85)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/10232009592D

 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
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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> (86)
368

>  <Formula> (86)
C29H35NO2

>  <MolWeight> (86)
429.5937

>  <Cat> (86)
S2606

>  <Name> (86)
Mifepristone (Mifeprex)

>  <Synonyms> (86)
RU-486, Mifegyne 

>  <Target> (86)
Estrogen/progestogen Receptor

>  <Form> (86)
Free Base

>  <CAS> (86)
84371-65-3

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

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/10232009592D

 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> (87)
369

>  <Formula> (87)
C8H5F3N2OS

>  <MolWeight> (87)
234.1983096

>  <Cat> (87)
S1614

>  <Name> (87)
Riluzole (Rilutek)

>  <Synonyms> (87)
PK-26124, RP-54274, Rilutek

>  <Target> (87)
Sodium Channel

>  <Form> (87)
Free Base

>  <CAS> (87)
1744-22-5

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

$$$$
Prilocaine.cdx
csChFnd80/10232009592D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  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
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (88)
372

>  <Formula> (88)
C13H20N2O

>  <MolWeight> (88)
220.3107

>  <Cat> (88)
S1619

>  <Name> (88)
Prilocaine

>  <Synonyms> (88)
N/A

>  <Target> (88)
Sodium Channel

>  <Form> (88)
Free Base

>  <CAS> (88)
721-50-6

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

$$$$
FERNISONE (prednisone).cdx
csChFnd80/10232009592D

 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
    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
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   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
   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
   12.2308    5.3326    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
 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> (89)
373

>  <Formula> (89)
C21H26O5

>  <MolWeight> (89)
358.42814

>  <Cat> (89)
S1622

>  <Name> (89)
Prednisone (Adasone)

>  <Synonyms> (89)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (89)
Glucocorticoid Receptor

>  <Form> (89)
Free Base

>  <CAS> (89)
19420

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

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/10232009592D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    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
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (90)
374

>  <Formula> (90)
C5H9NO3S

>  <MolWeight> (90)
163.19486

>  <Cat> (90)
S1623

>  <Name> (90)
Acetylcysteine

>  <Synonyms> (90)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (90)
AChR

>  <Form> (90)
Free Base

>  <CAS> (90)
616-91-1

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

$$$$
Naproxen sodium.cdx
csChFnd80/10232009592D

 18 18  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  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
    1.2082    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
    8.4744    2.7976    0.0000 C   0  0  1  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
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    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
  2 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
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (91)
376

>  <Formula> (91)
C14H13NaO3

>  <MolWeight> (91)
252.24099

>  <Cat> (91)
S1626

>  <Name> (91)
Naproxen Sodium

>  <Synonyms> (91)
Anaprox, Naprelan 

>  <Target> (91)
COX

>  <Form> (91)
Sodium Salt

>  <CAS> (91)
26159-34-2

>  <URL> (91)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/10232009592D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    6.0706    0.7024    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
    4.8540    2.8098    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 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
    7.2831    2.8073    0.0000 C   0  0  3  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
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    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
  7  8  1  0  0  0  0
  8  9  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
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (92)
383

>  <Formula> (92)
C13H18O2

>  <MolWeight> (92)
206.28082

>  <Cat> (92)
S1638

>  <Name> (92)
Ibuprofen (Advil)

>  <Synonyms> (92)
Brufen, Nurofen, Motrin 

>  <Target> (92)
COX

>  <Form> (92)
Free Base

>  <CAS> (92)
15687-27-1

>  <URL> (92)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/10232009592D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    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
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    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  2  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
 13 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
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (93)
388

>  <Formula> (93)
C16H14O3

>  <MolWeight> (93)
254.28056

>  <Cat> (93)
S1645

>  <Name> (93)
Ketoprofen (Actron)

>  <Synonyms> (93)
Orudis, Oruvail 

>  <Target> (93)
COX

>  <Form> (93)
Free Base

>  <CAS> (93)
22071-15-4

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

$$$$
Adenosine.cdx
csChFnd80/10232009592D

 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> (94)
389

>  <Formula> (94)
C10H13N5O4

>  <MolWeight> (94)
267.24132

>  <Cat> (94)
S1647

>  <Name> (94)
Adenosine (Adenocard)

>  <Synonyms> (94)
Adenocard

>  <Target> (94)
Others

>  <Form> (94)
Free Base

>  <CAS> (94)
58-61-7

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

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/10232009592D

 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> (95)
393

>  <Formula> (95)
C16H21N3O2

>  <MolWeight> (95)
287.35684

>  <Cat> (95)
S1649

>  <Name> (95)
Zolmitriptan (Zomig)

>  <Synonyms> (95)
Zomig, Zomigon, AscoTopand, Zomigoro 

>  <Target> (95)
5-HT Receptor

>  <Form> (95)
Free Base

>  <CAS> (95)
139264-17-8

>  <URL> (95)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/10232009592D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    1.3188    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 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  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 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
M  END
>  <Mol_ID> (96)
397

>  <Formula> (96)
C19H20N2O2

>  <MolWeight> (96)
308.3743

>  <Cat> (96)
S1654

>  <Name> (96)
Phenylbutazone (Butazolidin, Butatron)

>  <Synonyms> (96)
Bute, Butazolidin, Butatron 

>  <Target> (96)
COX

>  <Form> (96)
Free Base

>  <CAS> (96)
50-33-9

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

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/10232009592D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    6.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    7.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  3  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
    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 N   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    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  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (97)
400

>  <Formula> (97)
C19H21N3O5

>  <MolWeight> (97)
371.38714

>  <Cat> (97)
S1662

>  <Name> (97)
Isradipine (Dynacirc)

>  <Synonyms> (97)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin 

>  <Target> (97)
Calcium Channel

>  <Form> (97)
Free Base

>  <CAS> (97)
75695-93-1

>  <URL> (97)
http://www.selleckchem.com/products/Isradipine(Dynacirc).html

$$$$
Pregnenolone.cdx
csChFnd80/10232009592D

 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> (98)
405

>  <Formula> (98)
C21H32O2

>  <MolWeight> (98)
316.47758

>  <Cat> (98)
S1914

>  <Name> (98)
Pregnenolone

>  <Synonyms> (98)
N/A

>  <Target> (98)
Estrogen/progestogen Receptor

>  <Form> (98)
Free Base

>  <CAS> (98)
145-13-1

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

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/10232009592D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (99)
406

>  <Formula> (99)
C16H24N10O4

>  <MolWeight> (99)
420.42636

>  <Cat> (99)
S1673

>  <Name> (99)
Aminophylline (Truphylline)

>  <Synonyms> (99)
Somopphyllin, Aminocadol, Phyllocontin 

>  <Target> (99)
PDE

>  <Form> (99)
Ethylenediamine

>  <CAS> (99)
317-34-0 

>  <URL> (99)
http://www.selleckchem.com/products/Aminophylline(Truphylline).html

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/10232009592D

 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> (100)
411

>  <Formula> (100)
C20H30BrNO3

>  <MolWeight> (100)
412.3611

>  <Cat> (100)
S1683

>  <Name> (100)
Ipratropium bromide

>  <Synonyms> (100)
Atrovent, Apovent, Aerovent

>  <Target> (100)
AChR

>  <Form> (100)
Bromide

>  <CAS> (100)
22254-24-6

>  <URL> (100)
http://www.selleckchem.com/products/Ipratropium-bromide.html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/10232009592D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    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
  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
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (101)
418

>  <Formula> (101)
C15H12N2O

>  <MolWeight> (101)
236.26858

>  <Cat> (101)
S1693

>  <Name> (101)
Carbamazepine (Carbatrol)

>  <Synonyms> (101)
Equetro, Tegretol, Biston 

>  <Target> (101)
Autophagy,Sodium Channel

>  <Form> (101)
Free Base

>  <CAS> (101)
298-46-4

>  <URL> (101)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/10232009592D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    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  1  1  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  8  1  0  0  0  0
  9 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 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (102)
421

>  <Formula> (102)
C10H12N4O3

>  <MolWeight> (102)
236.22728

>  <Cat> (102)
S1702

>  <Name> (102)
Didanosine (Videx)

>  <Synonyms> (102)
Videx EC 

>  <Target> (102)
NULL

>  <Form> (102)
Free Base

>  <CAS> (102)
69655-05-6

>  <URL> (102)
http://www.selleckchem.com/products/Didanosine(Videx).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/10232009592D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    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
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  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
 16 18  1  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
M  END
>  <Mol_ID> (103)
422

>  <Formula> (103)
C16H31NaO4

>  <MolWeight> (103)
310.40471

>  <Cat> (103)
S1703

>  <Name> (103)
Divalproex sodium

>  <Synonyms> (103)
Depakote, Epival

>  <Target> (103)
HDAC

>  <Form> (103)
Sodium Salt

>  <CAS> (103)
76584-70-8

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

$$$$
estradiol.cdx
csChFnd80/10232009592D

 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> (104)
425

>  <Formula> (104)
C18H24O2

>  <MolWeight> (104)
272.38196

>  <Cat> (104)
S1709

>  <Name> (104)
Estradiol

>  <Synonyms> (104)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol 

>  <Target> (104)
Estrogen/progestogen Receptor

>  <Form> (104)
Free Base

>  <CAS> (104)
50-28-2

>  <URL> (104)
http://www.selleckchem.com/products/Estradiol.html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/10232009592D

 23 25  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 N   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    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    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
  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  2  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
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (105)
428

>  <Formula> (105)
C15H13N3O4S

>  <MolWeight> (105)
331.34642

>  <Cat> (105)
S1713

>  <Name> (105)
Piroxicam (Feldene)

>  <Synonyms> (105)
Roxam

>  <Target> (105)
COX 

>  <Form> (105)
Free Base

>  <CAS> (105)
36322-90-4

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

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/10232009592D

 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> (106)
434

>  <Formula> (106)
C19H16ClNO4

>  <MolWeight> (106)
357.78764

>  <Cat> (106)
S1723

>  <Name> (106)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (106)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (106)
COX

>  <Form> (106)
Free Base

>  <CAS> (106)
53-86-1

>  <URL> (106)
http://www.selleckchem.com/products/Indomethacin(Indocid).html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/10232009592D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    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
  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
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (107)
439

>  <Formula> (107)
C14H13N3O4S2

>  <MolWeight> (107)
351.40072

>  <Cat> (107)
S1734

>  <Name> (107)
Meloxicam (Mobic)

>  <Synonyms> (107)
Metacam, Parocin 

>  <Target> (107)
COX

>  <Form> (107)
Free Base

>  <CAS> (107)
71125-38-7

>  <URL> (107)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/10232009592D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4955    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (108)
446

>  <Formula> (108)
C21H26N2O7

>  <MolWeight> (108)
418.44034

>  <Cat> (108)
S1747

>  <Name> (108)
Nimodipine (Nimotop)

>  <Synonyms> (108)
Nimotop

>  <Target> (108)
Autophagy,Calcium Channel

>  <Form> (108)
Free Base

>  <CAS> (108)
66085-59-4

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

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/10232009592D

 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
    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 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> (109)
447

>  <Formula> (109)
C22H31NO3

>  <MolWeight> (109)
357.48644

>  <Cat> (109)
S1754

>  <Name> (109)
Oxybutynin (Ditropan)

>  <Synonyms> (109)
Ditropan, Lyrinel XL, Oxytrol 

>  <Target> (109)
AChR

>  <Form> (109)
Free Base

>  <CAS> (109)
5633-20-5

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/10232009592D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6173    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    6.3279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6725   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  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  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  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
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
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 42 37  1  0  0  0  0
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 49 50  1  0  0  0  0
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 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  2  3  0  0  0
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 55 57  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (110)
448

>  <Formula> (110)
C50H46CaF2N2O8

>  <MolWeight> (110)
880.9836464

>  <Cat> (110)
S1759

>  <Name> (110)
Pitavastatin calcium (Livalo)

>  <Synonyms> (110)
Livalo

>  <Target> (110)
HMG-CoA Reductase

>  <Form> (110)
Calcium salt

>  <CAS> (110)
147526-32-7

>  <URL> (110)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/10232009592D

 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
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    1.8726   10.4018    0.0000 S   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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 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (111)
450

>  <Formula> (111)
C46H54N6O8S2

>  <MolWeight> (111)
883.08636

>  <Cat> (111)
S1763

>  <Name> (111)
Quetiapine fumarate (Seroquel)

>  <Synonyms> (111)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR 

>  <Target> (111)
Dopamine Receptor

>  <Form> (111)
Fumarate

>  <CAS> (111)
111974-72-2

>  <URL> (111)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/10232009592D

 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
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (112)
453

>  <Formula> (112)
C18H18ClNS

>  <MolWeight> (112)
315.86022

>  <Cat> (112)
S1771

>  <Name> (112)
Chlorprothixene

>  <Synonyms> (112)
Cloxan, Taractan, Truxal

>  <Target> (112)
Dopamine Receptor

>  <Form> (112)
Free Base

>  <CAS> (112)
113-59-7

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

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/10232009592D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   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
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 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
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (113)
463

>  <Formula> (113)
C25H38O5

>  <MolWeight> (113)
418.56622

>  <Cat> (113)
S1792

>  <Name> (113)
Simvastatin (Zocor)

>  <Synonyms> (113)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (113)
HMG-CoA Reductase

>  <Form> (113)
Free Base

>  <CAS> (113)
79902-63-9

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

$$$$
RANEXA (ranolazine).cdx
csChFnd80/10232009592D

 31 33  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
    0.0000    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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    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
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 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
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (114)
466

>  <Formula> (114)
C24H33N3O4

>  <MolWeight> (114)
427.53652

>  <Cat> (114)
S1799

>  <Name> (114)
Ranolazine (Ranexa)

>  <Synonyms> (114)
Ranexa

>  <Target> (114)
Calcium Channel

>  <Form> (114)
Free Base

>  <CAS> (114)
95635-55-5

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

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/10232009592D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (115)
467

>  <Formula> (115)
C13H23ClN4O3S

>  <MolWeight> (115)
350.86472

>  <Cat> (115)
S1801

>  <Name> (115)
Ranitidine Hydrochloride

>  <Synonyms> (115)
AH19065

>  <Target> (115)
Histamine Receptor antagonist

>  <Form> (115)
Hydrochloride

>  <CAS> (115)
66357-59-3

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

$$$$
ADALAT (nifedipine).cdx
csChFnd80/10232009592D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   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    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   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
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   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
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (116)
470

>  <Formula> (116)
C17H18N2O6

>  <MolWeight> (116)
346.33462

>  <Cat> (116)
S1808

>  <Name> (116)
Nifedipine (Adalat)

>  <Synonyms> (116)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia 

>  <Target> (116)
Calcium Channel

>  <Form> (116)
Free Base

>  <CAS> (116)
21829-25-4

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

$$$$
Amiloride hydrochloride.cdx
csChFnd80/10232009592D

 16 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
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    1.1376    5.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  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
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (117)
471

>  <Formula> (117)
C6H9Cl2N7O

>  <MolWeight> (117)
266.08796

>  <Cat> (117)
S1811

>  <Name> (117)
Amiloride HCl

>  <Synonyms> (117)
N/A

>  <Target> (117)
Sodium Channel,Calcium Channel

>  <Form> (117)
Hydrochloride

>  <CAS> (117)
2016-88-8

>  <URL> (117)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
CTEP.cdx
csChFnd80/10232009592D

 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
   13.9656    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0657    4.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0632    6.6591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8705    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4754    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 17  1  0  0  0  0
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 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (118)
473

>  <Formula> (118)
C19H13ClF3N3O

>  <MolWeight> (118)
391.7742296

>  <Cat> (118)
S2861

>  <Name> (118)
CTEP (RO4956371)

>  <Synonyms> (118)
N/A

>  <Target> (118)
GluR

>  <Form> (118)
Free Base

>  <CAS> (118)
871362-31-1

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

$$$$
Amlodipine besylate.cdx
csChFnd80/10232009592D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.0411    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    6.2927    0.0000 O   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
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   19.9869    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1413    1.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
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 30 35  1  0  0  0  0
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 35 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (119)
474

>  <Formula> (119)
C26H31ClN2O8S

>  <MolWeight> (119)
567.05094

>  <Cat> (119)
S1813

>  <Name> (119)
Amlodipine besylate (Norvasc)

>  <Synonyms> (119)
N/A

>  <Target> (119)
Calcium Channel

>  <Form> (119)
Besylate

>  <CAS> (119)
111470-99-6

>  <URL> (119)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

$$$$
cimetidine.cdx
csChFnd80/10232009592D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  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 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (120)
478

>  <Formula> (120)
C10H16N6S

>  <MolWeight> (120)
252.33924

>  <Cat> (120)
S1845

>  <Name> (120)
Cimetidine (Tagamet)

>  <Synonyms> (120)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil 

>  <Target> (120)
NULL

>  <Form> (120)
Free Base

>  <CAS> (120)
51481-61-9

>  <URL> (120)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
clemastine fumarate.cdx
csChFnd80/10232009592D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    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
  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
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  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
 13 24  1  0  0  0  0
 25 26  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  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (121)
479

>  <Formula> (121)
C25H30ClNO5

>  <MolWeight> (121)
459.9624

>  <Cat> (121)
S1847

>  <Name> (121)
Clemastine Fumarate

>  <Synonyms> (121)
Tavist, Agasten 

>  <Target> (121)
Histamine Receptor

>  <Form> (121)
Fumarate

>  <CAS> (121)
14976-57-9

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

$$$$
Methoxsalen.cdx
csChFnd80/10232009592D

 16 18  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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   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
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    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
    4.8455    0.6976    0.0000 O   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
  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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (122)
487

>  <Formula> (122)
C12H8O4

>  <MolWeight> (122)
216.18952

>  <Cat> (122)
S1952

>  <Name> (122)
Methoxsalen (Oxsoralen)

>  <Synonyms> (122)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (122)
P450 (e.g. CYP17)

>  <Form> (122)
Free Base

>  <CAS> (122)
298-81-7

>  <URL> (122)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
MYSOLINE (primidone).cdx
csChFnd80/10232009592D

 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
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  5 16  2  0  0  0  0
M  END
>  <Mol_ID> (123)
489

>  <Formula> (123)
C12H14N2O2

>  <MolWeight> (123)
218.25176

>  <Cat> (123)
S1965

>  <Name> (123)
Primidone (Mysoline)

>  <Synonyms> (123)
Mysoline, Neurosyn, Mylepsin

>  <Target> (123)
Sodium Channel

>  <Form> (123)
Free Base

>  <CAS> (123)
125-33-7

>  <URL> (123)
http://www.selleckchem.com/products/Primidone(Mysoline).html

$$$$
Nefiracetam.cdx
csChFnd80/10232009592D

 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
    4.8844    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.5175    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8844    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  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  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  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  2  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (124)
490

>  <Formula> (124)
C14H18N2O2

>  <MolWeight> (124)
246.30492

>  <Cat> (124)
S1969

>  <Name> (124)
Nefiracetam (Translon)

>  <Synonyms> (124)
DM 9384, Translon, DZL-221

>  <Target> (124)
GABA Receptor

>  <Form> (124)
Free Base

>  <CAS> (124)
77191-36-7

>  <URL> (124)
http://www.selleckchem.com/products/Nefiracetam(Translon).html

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/10232009592D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    0.1929    5.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    6.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    7.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  8  9  1  0  0  0  0
  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> (125)
494

>  <Formula> (125)
C18H24BrNO4

>  <MolWeight> (125)
398.29146

>  <Cat> (125)
S1978

>  <Name> (125)
Methscopolamine (Pamine)

>  <Synonyms> (125)
N/A 

>  <Target> (125)
AChR

>  <Form> (125)
quaternary-N bromide salt

>  <CAS> (125)
155-41-9

>  <URL> (125)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
Sulindac.cdx
csChFnd80/10232009592D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490    1.2124    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.3466    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306    3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    5.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127    6.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    7.8031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    2.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  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  2  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 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
M  END
>  <Mol_ID> (126)
500

>  <Formula> (126)
C20H17FO3S

>  <MolWeight> (126)
356.4105832

>  <Cat> (126)
S2007

>  <Name> (126)
Sulindac (Clinoril)

>  <Synonyms> (126)
Clinoril, Aflodac, Sulreuma

>  <Target> (126)
NULL

>  <Form> (126)
Free Base

>  <CAS> (126)
38194-50-2

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

$$$$
Sinomenine.cdx
csChFnd80/10232009592D

 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
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2662    4.1976    0.0000 N   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
    7.2789    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  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
 12 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  6  0  0  0
  7 22  1  6  0  0  0
 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> (127)
505

>  <Formula> (127)
C19H23NO4

>  <MolWeight> (127)
329.39022

>  <Cat> (127)
S2359

>  <Name> (127)
Sinomenine (Cucoline)

>  <Synonyms> (127)
Cucoline, Kukoline, Coculine, Sabianine A 

>  <Target> (127)
Others

>  <Form> (127)
Free Base

>  <CAS> (127)
115-53-7

>  <URL> (127)
http://www.selleckchem.com/products/Sinomenine(Cucoline).html

$$$$
Synephrine.cdx
csChFnd80/10232009592D

 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
    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  3  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    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> (128)
506

>  <Formula> (128)
C9H13NO2

>  <MolWeight> (128)
167.20502

>  <Cat> (128)
S2362

>  <Name> (128)
Synephrine (Oxedrine)

>  <Synonyms> (128)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine 

>  <Target> (128)
Androgen Receptor

>  <Form> (128)
Free Base

>  <CAS> (128)
34520

>  <URL> (128)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

$$$$
Tangeretin.cdx
csChFnd80/10232009592D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    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
  9 11  1  0  0  0  0
  7 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (129)
507

>  <Formula> (129)
C20H20O7

>  <MolWeight> (129)
372.3686

>  <Cat> (129)
S2363

>  <Name> (129)
Tangeretin (Tangeritin)

>  <Synonyms> (129)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (129)
ROS

>  <Form> (129)
Free Base

>  <CAS> (129)
481-53-8

>  <URL> (129)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/10232009592D

 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
    6.8776    6.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7429    3.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6797    4.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2470    6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    4.9509    4.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529    2.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    0.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  7  8  1  0  0  0  0
  8  9  2  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 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
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 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
 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> (130)
515

>  <Formula> (130)
C21H27ClN2O3

>  <MolWeight> (130)
390.90368

>  <Cat> (130)
S2373

>  <Name> (130)
Yohimbine hydrochloride (Antagonil)

>  <Synonyms> (130)
Antagonil, Yohimbe, Aphrodine hydrochloride, Yohimbine monohydrochloride 

>  <Target> (130)
NULL

>  <Form> (130)
Hydrochloride

>  <CAS> (130)
65-19-0 

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

$$$$
5-HTP.cdx
csChFnd80/10232009592D

 16 17  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
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    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
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    4.8963    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8933    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    7.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    6.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    4.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  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  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (131)
516

>  <Formula> (131)
C11H12N2O3

>  <MolWeight> (131)
220.22458

>  <Cat> (131)
S2374

>  <Name> (131)
5-hydroxytryptophan (5-HTP)

>  <Synonyms> (131)
N/A 

>  <Target> (131)
Others

>  <Form> (131)
Free Base

>  <CAS> (131)
56-69-9

>  <URL> (131)
http://www.selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

$$$$
Biochanin A.cdx
csChFnd80/10232009592D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    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
    4.8455    0.7024    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
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  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
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   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
  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
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (132)
519

>  <Formula> (132)
C16H12O5

>  <MolWeight> (132)
284.26348

>  <Cat> (132)
S2377

>  <Name> (132)
Biochanin A (4-Methylgenistein)

>  <Synonyms> (132)
4-Methylgenistein

>  <Target> (132)
FAAH

>  <Form> (132)
Free Base

>  <CAS> (132)
491-80-5

>  <URL> (132)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/10232009592D

 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
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    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> (133)
520

>  <Formula> (133)
C21H30BrNO4

>  <MolWeight> (133)
440.3712

>  <Cat> (133)
S2378

>  <Name> (133)
Butylscopolamine bromide (Scopolamine butylb

>  <Synonyms> (133)
Scopolamine butylbromide, Butylhyoscine

>  <Target> (133)
Others

>  <Form> (133)
Bromide

>  <CAS> (133)
149-64-4

>  <URL> (133)
http://www.selleckchem.com/products/Butylscopolamine-bromide(Scopolamine-butylbromide).html

$$$$
Gastrodin.cdx
csChFnd80/10232009592D

 20 21  0  0  0  0  0  0  0  0999 V2000
    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  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
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    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
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    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
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   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
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    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  1  0  0  0
  6  8  1  1  0  0  0
  2  9  1  1  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  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  6  0  0  0
  3 19  1  6  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (134)
524

>  <Formula> (134)
C13H18O7

>  <MolWeight> (134)
286.27782

>  <Cat> (134)
S2383

>  <Name> (134)
Gastrodin (Gastrodine)

>  <Synonyms> (134)
Gastrodine

>  <Target> (134)
Others

>  <Form> (134)
Free Base

>  <CAS> (134)
62499-27-8 

>  <URL> (134)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$
Metoprolol tartrate.cdx
csChFnd80/10232009592D

 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
    5.7304   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.9224    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.9224    1.5428    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
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11 12  2  0  0  0  0
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 16 11  1  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
 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
 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> (135)
532

>  <Formula> (135)
C34H56N2O12

>  <MolWeight> (135)
684.81464

>  <Cat> (135)
S1856

>  <Name> (135)
Metoprolol tartrate

>  <Synonyms> (135)
N/A

>  <Target> (135)
Adrenergic Receptor

>  <Form> (135)
Tartrate

>  <CAS> (135)
392-17-7

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

$$$$
Nimesulide.cdx
csChFnd80/10232009592D

 21 22  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
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    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
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    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
  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
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  3 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (136)
533

>  <Formula> (136)
C13H12N2O5S

>  <MolWeight> (136)
308.30978

>  <Cat> (136)
S2040

>  <Name> (136)
Nimesulide

>  <Synonyms> (136)
N/A

>  <Target> (136)
COX

>  <Form> (136)
Free Base

>  <CAS> (136)
51803-78-2

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

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/10232009592D

 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
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    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  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> (137)
534

>  <Formula> (137)
C12H19NO10

>  <MolWeight> (137)
337.27996

>  <Cat> (137)
S2615

>  <Name> (137)
Noradrenaline bitartrate monohydrate (Levoph

>  <Synonyms> (137)
N/A 

>  <Target> (137)
Adrenergic Receptor

>  <Form> (137)
bitartrate monohydrate

>  <CAS> (137)
108341-18-0

>  <URL> (137)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Orphenadrine citrate.cdx
csChFnd80/10232009592D

 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
    3.6500    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    7.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
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    4.8624    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553    2.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8341    2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5604    1.6723    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  0  0  0  0
  3  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
  7  9  1  0  0  0  0
  1 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  1  1  0  0  0  0
  4 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  4  1  0  0  0  0
 19 20  1  0  0  0  0
 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  2  0  0  0  0
 22 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (138)
535

>  <Formula> (138)
C24H31NO8

>  <MolWeight> (138)
461.50484

>  <Cat> (138)
S2054

>  <Name> (138)
Orphenadrine citrate (Norflex)

>  <Synonyms> (138)
N/A 

>  <Target> (138)
AChR

>  <Form> (138)
Citrate

>  <CAS> (138)
4682-36-4

>  <URL> (138)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/10232009592D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 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 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (139)
537

>  <Formula> (139)
C19H21ClN2O3S

>  <MolWeight> (139)
392.89964

>  <Cat> (139)
S2046

>  <Name> (139)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (139)
N/A 

>  <Target> (139)
P450 (e.g. CYP17)

>  <Form> (139)
Hydrochloride

>  <CAS> (139)
112529-15-4

>  <URL> (139)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
Pramiracetam.cdx
csChFnd80/10232009592D

 19 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
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    3.5568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    3.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 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 14  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (140)
538

>  <Formula> (140)
C14H27N3O2

>  <MolWeight> (140)
269.38308

>  <Cat> (140)
S2594

>  <Name> (140)
Pramiracetam

>  <Synonyms> (140)
N/A

>  <Target> (140)
Others

>  <Form> (140)
Free Base

>  <CAS> (140)
68497-62-1

>  <URL> (140)
http://www.selleckchem.com/products/pramiracetam.html

$$$$
SB705498.cdx
csChFnd80/10232009592D

 26 28  0  0  0  0  0  0  0  0999 V2000
   12.8147    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6023    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6023    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6076    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3923    2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    3.6067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.3607    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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TRPV

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Free Base

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501951-42-4

>  <URL> (141)
http://www.selleckchem.com/products/sb705498.html

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GW842166x.cdx
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Cannabinoid Receptor

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Free Base

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666260-75-9

>  <URL> (142)
http://www.selleckchem.com/products/gw-842166x.html

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csChFnd80/10232009592D

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C19H16ClNO4

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A-803467

>  <Synonyms> (143)
N/A 

>  <Target> (143)
Sodium Channel 

>  <Form> (143)
Free Base

>  <CAS> (143)
944261-79-4

>  <URL> (143)
http://www.selleckchem.com/products/a-803467.html

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/10232009592D

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>  <Mol_ID> (144)
591

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C20H24N4O4

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>  <Cat> (144)
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>  <Name> (144)
Istradefylline (KW-6002)

>  <Synonyms> (144)
N/A

>  <Target> (144)
Adenosine Receptor

>  <Form> (144)
Free Base

>  <CAS> (144)
155270-99-8

>  <URL> (144)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Rimonabant.cdx
csChFnd80/10232009592D

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595

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C22H21Cl3N4O

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>  <Name> (145)
Rimonabant (SR141716)

>  <Synonyms> (145)
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>  <Target> (145)
Cannabinoid Receptor 

>  <Form> (145)
Free Base

>  <CAS> (145)
168273-06-1

>  <URL> (145)
http://www.selleckchem.com/products/rimonabant-sr141716.html

$$$$
Bufexamac.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (146)
597

>  <Formula> (146)
C12H17NO3

>  <MolWeight> (146)
223.26828

>  <Cat> (146)
S3023

>  <Name> (146)
Bufexamac

>  <Synonyms> (146)
N/A 

>  <Target> (146)
HDAC 

>  <Form> (146)
Free Base

>  <CAS> (146)
2438-72-4

>  <URL> (146)
http://www.selleckchem.com/products/bufexamac.html

$$$$
Lamotrigine.cdx
csChFnd80/10232009592D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (147)
598

>  <Formula> (147)
C9H7Cl2N5

>  <MolWeight> (147)
256.09138

>  <Cat> (147)
S3024

>  <Name> (147)
Lamotrigine

>  <Synonyms> (147)
N/A 

>  <Target> (147)
Sodium Channel 

>  <Form> (147)
Free Base

>  <CAS> (147)
84057-84-1

>  <URL> (147)
http://www.selleckchem.com/products/lamotrigine.html

$$$$
PMSF.cdx
csChFnd80/10232009592D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (148)
599

>  <Formula> (148)
C7H7FO2S

>  <MolWeight> (148)
174.1926832

>  <Cat> (148)
S3025

>  <Name> (148)
PMSF (Phenylmethylsulfonyl Fluoride)

>  <Synonyms> (148)
N/A 

>  <Target> (148)
Serine Protease,Cysteine Protease

>  <Form> (148)
Free Base

>  <CAS> (148)
329-98-6

>  <URL> (148)
http://www.selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
VU 0357121.cdx
csChFnd80/10232009592D

 22 23  0  0  0  0  0  0  0  0999 V2000
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 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (149)
602

>  <Formula> (149)
C17H17F2NO2

>  <MolWeight> (149)
305.3191864

>  <Cat> (149)
S2795

>  <Name> (149)
VU 0357121
VU 0357121
VU 0357121

>  <Synonyms> (149)
N/A 

>  <Target> (149)
GluR 

>  <Form> (149)
Free Base

>  <CAS> (149)
433967-28-3

>  <URL> (149)
http://www.selleckchem.com/products/vu-0357121.html

$$$$
Synephrine hydrochloride.cdx
csChFnd80/10232009592D

 13 12  0  0  0  0  0  0  0  0999 V2000
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    0.3654    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4149    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    4.1927    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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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (150)
605

>  <Formula> (150)
C9H14ClNO2

>  <MolWeight> (150)
203.66596

>  <Cat> (150)
S2438

>  <Name> (150)
Synephrine HCl

>  <Synonyms> (150)
N/A 

>  <Target> (150)
Adrenergic Receptor

>  <Form> (150)
Hydrochloride

>  <CAS> (150)
5985-28-4

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

$$$$
AG-879.cdx
csChFnd80/10232009592D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (151)
616

>  <Formula> (151)
C18H24N2OS

>  <MolWeight> (151)
316.46096

>  <Cat> (151)
S2816

>  <Name> (151)
Tyrphostin AG 879 (AG 879)

>  <Synonyms> (151)
N/A 

>  <Target> (151)
HER2

>  <Form> (151)
Free Base

>  <CAS> (151)
148741-30-4

>  <URL> (151)
http://www.selleckchem.com/products/tyrphostin-ag-879-ag-879.html

$$$$
Salidroside.cdx
csChFnd80/10232009592D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (152)
629

>  <Formula> (152)
C14H20O7

>  <MolWeight> (152)
300.3044

>  <Cat> (152)
S2396

>  <Name> (152)
Salidroside (Rhodioloside)

>  <Synonyms> (152)
Rhodioloside

>  <Target> (152)
Others

>  <Form> (152)
Free Base

>  <CAS> (152)
10338-51-9

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

$$$$
Palmatine hydrochloride.cdx
csChFnd80/10232009592D

 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
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    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
    2.4207    4.8951    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    2.7951    0.0000 N   0  3  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
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  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
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    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
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.4472    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 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
M  END
>  <Mol_ID> (153)
630

>  <Formula> (153)
C21H22ClNO4

>  <MolWeight> (153)
387.85668

>  <Cat> (153)
S2397

>  <Name> (153)
Palmatine chloride

>  <Synonyms> (153)
Palmatine hydrochloride

>  <Target> (153)
Others

>  <Form> (153)
Chloride

>  <CAS> (153)
10605-02-4

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

$$$$
Pramipexole.cdx
csChFnd80/10232009592D

 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
    7.2578    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    4.6910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
 11 12  2  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
M  END
>  <Mol_ID> (154)
631

>  <Formula> (154)
C10H21Cl2N3OS

>  <MolWeight> (154)
302.26424

>  <Cat> (154)
S2011

>  <Name> (154)
Pramipexole dihydrochloride monohydrate 

>  <Synonyms> (154)
Mirapex 

>  <Target> (154)
Dopamine Receptor

>  <Form> (154)
Dihydrochloride monohydrate

>  <CAS> (154)
191217-81-9

>  <URL> (154)
http://www.selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

$$$$
TRANCOPAL (chlormezanone).cdx
csChFnd80/10232009592D

 17 18  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 S   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
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
M  END
>  <Mol_ID> (155)
632

>  <Formula> (155)
C11H12ClNO3S

>  <MolWeight> (155)
273.73588

>  <Cat> (155)
S2021

>  <Name> (155)
Chlormezanone (Trancopal)

>  <Synonyms> (155)
Trancopal

>  <Target> (155)
Others

>  <Form> (155)
Free Base

>  <CAS> (155)
80-77-3

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

$$$$
Naftopidil.cdx
csChFnd80/10232009592D

 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> (156)
637

>  <Formula> (156)
C24H28N2O3

>  <MolWeight> (156)
392.49072

>  <Cat> (156)
S2126

>  <Name> (156)
Naftopidil (Flivas)

>  <Synonyms> (156)
KT-611, BM-15275 

>  <Target> (156)
Adrenergic Receptor

>  <Form> (156)
Free Base

>  <CAS> (156)
57149-07-2

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

$$$$
S-(+)-Rolipram.cdx
csChFnd80/10232009592D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.3583    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
  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
 14 10  1  0  0  0  0
 15  4  1  6  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
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (157)
638

>  <Formula> (157)
C16H21NO3

>  <MolWeight> (157)
275.34284

>  <Cat> (157)
S2127

>  <Name> (157)
S-(+)-Rolipram

>  <Synonyms> (157)
N/A

>  <Target> (157)
PDE

>  <Form> (157)
Free Base

>  <CAS> (157)
85416-73-5

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

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/10232009592D

 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
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    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (158)
639

>  <Formula> (158)
C34H50N2O11S

>  <MolWeight> (158)
694.8326

>  <Cat> (158)
S2130

>  <Name> (158)
Atropine sulfate monohydrate

>  <Synonyms> (158)
Tropine 

>  <Target> (158)
AChR

>  <Form> (158)
Sulfate monohydrate

>  <CAS> (158)
5908-99-6

>  <URL> (158)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (159)
640

>  <Formula> (159)
C17H14Cl2F2N2O3

>  <MolWeight> (159)
403.2074664

>  <Cat> (159)
S2131

>  <Name> (159)
Roflumilast (Daxas)

>  <Synonyms> (159)
Daxas

>  <Target> (159)
PDE

>  <Form> (159)
Free Base

>  <CAS> (159)
162401-32-3

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

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (160)
646

>  <Formula> (160)
C17H22ClNO

>  <MolWeight> (160)
291.81568

>  <Cat> (160)
S3175

>  <Name> (160)
Atomoxetine HCl

>  <Synonyms> (160)
N/A 

>  <Target> (160)
5-HT Receptor

>  <Form> (160)
hydrochloride

>  <CAS> (160)
82248-59-7

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

$$$$
BRL54443.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (161)
647

>  <Formula> (161)
C14H18N2O

>  <MolWeight> (161)
230.30552

>  <Cat> (161)
S2852

>  <Name> (161)
BRL 54443

>  <Synonyms> (161)
N/A 

>  <Target> (161)
5-HT Receptor

>  <Form> (161)
Free Base

>  <CAS> (161)
57477-39-1

>  <URL> (161)
http://www.selleckchem.com/products/brl-54443.html

$$$$
GSK 1292263.cdx
csChFnd80/10232009592D

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    2.3031    3.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    1.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    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  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  7  2  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 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
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 25  1  0  0  0  0
 31 30  1  0  0  0  0
 30 32  1  0  0  0  0
 27 30  1  0  0  0  0
 19 29  1  0  0  0  0
 18 22  1  0  0  0  0
 17 18  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (162)
648

>  <Formula> (162)
C23H28N4O4S

>  <MolWeight> (162)
456.55782

>  <Cat> (162)
S2149

>  <Name> (162)
GSK1292263

>  <Synonyms> (162)
N/A

>  <Target> (162)
GPR 

>  <Form> (162)
Free Base

>  <CAS> (162)
1032823-75-8

>  <URL> (162)
http://www.selleckchem.com/products/GSK1292263.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/10232009592D

 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
    8.5073    1.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8696    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4972    0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.2695    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    4.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    6.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    6.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4720    5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    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
  4  5  1  0  0  0  0
  4  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
 12 13  1  0  0  0  0
  7 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
  7 17  2  0  0  0  0
  8 14  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
 10 21  2  0  0  0  0
 11 18  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (163)
652

>  <Formula> (163)
C20H24ClN

>  <MolWeight> (163)
313.86426

>  <Cat> (163)
S3183

>  <Name> (163)
Amitriptyline HCl 

>  <Synonyms> (163)
N/A 

>  <Target> (163)
5-HT Receptor

>  <Form> (163)
hydrochloride

>  <CAS> (163)
549-18-8

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

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/10232009592D

 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
    4.5701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2229    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  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  1  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
 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
 12 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 13  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (164)
664

>  <Formula> (164)
C19H19ClN2

>  <MolWeight> (164)
310.82056

>  <Cat> (164)
S4012

>  <Name> (164)
Desloratadine 

>  <Synonyms> (164)
N/A

>  <Target> (164)
Histamine Receptor

>  <Form> (164)
Free Base

>  <CAS> (164)
100643-71-8

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

$$$$
Oxybutynin chloride.cdx
csChFnd80/10232009592D

 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
    2.4333    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9097    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
    6.0706    4.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    6.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5304    0.7154    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
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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
  9 17  2  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
 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> (165)
666

>  <Formula> (165)
C22H32ClNO3

>  <MolWeight> (165)
393.94738

>  <Cat> (165)
S3117

>  <Name> (165)
Oxybutynin chloride

>  <Synonyms> (165)
N/A 

>  <Target> (165)
AChR

>  <Form> (165)
Chloride

>  <CAS> (165)
1508-65-2

>  <URL> (165)
http://www.selleckchem.com/products/oxybutynin-chloride.html

$$$$
ivermectin.cdx
csChFnd80/10232009592D

 68 74  0  0  0  0  0  0  0  0999 V2000
   14.5754    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5754    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7878    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0002    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2439    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2439    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2085    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5796    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2127    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2127    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0002   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7878    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4251    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6375    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6375   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4251   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2127   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1401    4.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458   11.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458    9.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0540    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6375    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3629    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7878   11.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1547    7.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3176   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1051    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3176    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5300    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8969   10.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (166)
669

>  <Formula> (166)
C48H74O14

>  <MolWeight> (166)
875.09276

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S1351

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Ivermectin

>  <Synonyms> (166)
Stromectol

>  <Target> (166)
Antifection

>  <Form> (166)
Free Base

>  <CAS> (166)
70288-86-7

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

$$$$
DAPT.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (167)
684

>  <Formula> (167)
C23H26F2N2O4

>  <MolWeight> (167)
432.4603464

>  <Cat> (167)
S2215

>  <Name> (167)
DAPT (GSI-IX)

>  <Synonyms> (167)
GSI-IX

>  <Target> (167)
Gamma-secretase, Beta Amyloid

>  <Form> (167)
Free Base

>  <CAS> (167)
208255-80-5

>  <URL> (167)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Andrographolide.cdx
csChFnd80/10232009592D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (168)
696

>  <Formula> (168)
C20H30O5

>  <MolWeight> (168)
350.4492

>  <Cat> (168)
S2261

>  <Name> (168)
Andrographolide

>  <Synonyms> (168)
N/A

>  <Target> (168)
NF-¦ÊB

>  <Form> (168)
Free Base

>  <CAS> (168)
5508-58-7

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

$$$$
MPEP.cdx
csChFnd80/10232009592D

 15 16  0  0  0  0  0  0  0  0999 V2000
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702

>  <Formula> (169)
C14H11N

>  <MolWeight> (169)
193.24384

>  <Cat> (169)
S2809

>  <Name> (169)
MPEP

>  <Synonyms> (169)
N/A 

>  <Target> (169)
GluR

>  <Form> (169)
Free Base

>  <CAS> (169)
96206-92-7

>  <URL> (169)
http://www.selleckchem.com/products/mpep.html

$$$$
PNU200577.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (170)
703

>  <Formula> (170)
C22H31NO2

>  <MolWeight> (170)
341.48704

>  <Cat> (170)
S2659

>  <Name> (170)
5-hydroxymethyl tolterodine (PNU 200577)

>  <Synonyms> (170)
N/A

>  <Target> (170)
AChR 

>  <Form> (170)
Free Base

>  <CAS> (170)
207679-81-0

>  <URL> (170)
http://www.selleckchem.com/products/5-hydroxymethyl-tolterodine-pnu-200577.html

$$$$
Baicalin.cdx
csChFnd80/10232009592D

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>  <Formula> (171)
C21H18O11

>  <MolWeight> (171)
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Baicalin

>  <Synonyms> (171)
N/A

>  <Target> (171)
GABA Receptor

>  <Form> (171)
Free Base

>  <CAS> (171)
21967-41-9

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

$$$$
VX 765.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (172)
706

>  <Formula> (172)
C24H33ClN4O6

>  <MolWeight> (172)
508.99502

>  <Cat> (172)
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>  <Name> (172)
Belnacasan (VX-765)

>  <Synonyms> (172)
N/A

>  <Target> (172)
Caspase

>  <Form> (172)
Free Base

>  <CAS> (172)
273404-37-8

>  <URL> (172)
http://www.selleckchem.com/products/VX-765.html

$$$$
Bilobalide.cdx
csChFnd80/10232009592D

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Bilobalide

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N/A

>  <Target> (173)
Others

>  <Form> (173)
Free Base

>  <CAS> (173)
33570-04-6

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

$$$$
Caffeic acid.cdx
csChFnd80/10232009592D

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N/A

>  <Target> (174)
Others

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Free Base

>  <CAS> (174)
331-39-5

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

$$$$
Cinchonidine.cdx
csChFnd80/10232009592D

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 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> (175)
713

>  <Formula> (175)
C19H22N2O

>  <MolWeight> (175)
294.39078

>  <Cat> (175)
S2282

>  <Name> (175)
Cinchonidine

>  <Synonyms> (175)
N/A

>  <Target> (175)
Antifection

>  <Form> (175)
Free Base

>  <CAS> (175)
485-71-2

>  <URL> (175)
http://www.selleckchem.com/products/Cinchonidine.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/10232009592D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    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
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    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  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 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
  2 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
  3 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
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (176)
715

>  <Formula> (176)
C20H25ClN2O5

>  <MolWeight> (176)
408.8759

>  <Cat> (176)
S1905

>  <Name> (176)
Amlodipine (Norvasc)

>  <Synonyms> (176)
Istin, Norvasc, Caduet

>  <Target> (176)
Calcium Channel

>  <Form> (176)
Free Base

>  <CAS> (176)
88150-42-9

>  <URL> (176)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
Cytisine.cdx
csChFnd80/10232009592D

 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> (177)
717

>  <Formula> (177)
C11H14N2O

>  <MolWeight> (177)
190.24166

>  <Cat> (177)
S2287

>  <Name> (177)
Cytisine

>  <Synonyms> (177)
Baphitoxine,Sophorine

>  <Target> (177)
AChR

>  <Form> (177)
Free Base

>  <CAS> (177)
485-35-8 

>  <URL> (177)
http://www.selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

$$$$
Gramine.cdx
csChFnd80/10232009592D

 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> (178)
727

>  <Formula> (178)
C11H14N2

>  <MolWeight> (178)
174.24226

>  <Cat> (178)
S2304

>  <Name> (178)
Gramine

>  <Synonyms> (178)
N/A

>  <Target> (178)
Others

>  <Form> (178)
Free Base

>  <CAS> (178)
87-52-5

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

$$$$
Rotundine.cdx
csChFnd80/10232009592D

 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> (179)
729

>  <Formula> (179)
C21H25NO4

>  <MolWeight> (179)
355.4275

>  <Cat> (179)
S2437

>  <Name> (179)
Rotundine

>  <Synonyms> (179)
N/A 

>  <Target> (179)
Dopamine Receptor

>  <Form> (179)
Free Base

>  <CAS> (179)
483-14-7

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

$$$$
Hesperetin.cdx
csChFnd80/10232009592D

 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
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (180)
731

>  <Formula> (180)
C16H14O6

>  <MolWeight> (180)
302.27876

>  <Cat> (180)
S2308

>  <Name> (180)
Hesperetin

>  <Synonyms> (180)
N/A

>  <Target> (180)
Histamine Receptor

>  <Form> (180)
Free Base

>  <CAS> (180)
520-33-2

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

$$$$
Icariin.cdx
csChFnd80/10232009592D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 O   0  0  0  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
    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3951    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1202    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3326    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
   14.5450    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 14  9  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 20  1  0  0  0  0
  1 32  1  1  0  0  0
  3 33  1  1  0  0  0
 24 34  1  1  0  0  0
  2 35  1  6  0  0  0
 26 36  1  6  0  0  0
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 32 39  1  0  0  0  0
 11 40  1  0  0  0  0
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 29 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (181)
735

>  <Formula> (181)
C33H40O15

>  <MolWeight> (181)
676.6617

>  <Cat> (181)
S2312

>  <Name> (181)
Icariin

>  <Synonyms> (181)
N/A

>  <Target> (181)
PDE

>  <Form> (181)
Free Base

>  <CAS> (181)
489-32-7

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

$$$$
Kaempferol.cdx
csChFnd80/10232009592D

 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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    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (182)
737

>  <Formula> (182)
C15H10O6

>  <MolWeight> (182)
286.2363

>  <Cat> (182)
S2314

>  <Name> (182)
Kaempferol

>  <Synonyms> (182)
N/A

>  <Target> (182)
Estrogen/progestogen Receptor modulator

>  <Form> (182)
Free Base

>  <CAS> (182)
520-18-3

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

$$$$
matrine.cdx
csChFnd80/10232009592D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 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> (183)
743

>  <Formula> (183)
C15H24N2O

>  <MolWeight> (183)
248.36386

>  <Cat> (183)
S2322

>  <Name> (183)
Matrine ((+)-Matrine)

>  <Synonyms> (183)
(+)-Matrine

>  <Target> (183)
Opioid Receptor

>  <Form> (183)
Free Base

>  <CAS> (183)
519-02-8 

>  <URL> (183)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/10232009592D

 43 46  0  0  0  0  0  0  0  0999 V2000
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    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
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   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
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   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
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    3.6331    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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> (184)
749

>  <Formula> (184)
C28H36O15

>  <MolWeight> (184)
612.57644

>  <Cat> (184)
S2331

>  <Name> (184)
Neohesperidin dihydrochalcone (Nhdc)

>  <Synonyms> (184)
Nhdc, Neohesperidin dc, Neohesperidin dhc 

>  <Target> (184)
Others

>  <Form> (184)
Free Base

>  <CAS> (184)
20702-77-6 

>  <URL> (184)
http://www.selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Osthole.cdx
csChFnd80/10232009592D

 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> (185)
754

>  <Formula> (185)
C15H16O3

>  <MolWeight> (185)
244.28574

>  <Cat> (185)
S2337

>  <Name> (185)
Osthole (Osthol)

>  <Synonyms> (185)
Osthol, Ostole, Ostol

>  <Target> (185)
Others

>  <Form> (185)
Free Base

>  <CAS> (185)
484-12-8

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

$$$$
Paeonol.cdx
csChFnd80/10232009592D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (186)
756

>  <Formula> (186)
C9H10O3

>  <MolWeight> (186)
166.1739

>  <Cat> (186)
S2339

>  <Name> (186)
Paeonol (Peonol)

>  <Synonyms> (186)
Peonol

>  <Target> (186)
MAO

>  <Form> (186)
Free Base

>  <CAS> (186)
552-41-0 

>  <URL> (186)
http://www.selleckchem.com/products/Paeonol(Peonol).html

$$$$
Puerarin.cdx
csChFnd80/10232009592D

 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> (187)
761

>  <Formula> (187)
C21H20O10

>  <MolWeight> (187)
432.3775

>  <Cat> (187)
S2346

>  <Name> (187)
Puerarin (Kakonein)

>  <Synonyms> (187)
NPI-31G 

>  <Target> (187)
5-HT Receptor

>  <Form> (187)
Free Base

>  <CAS> (187)
3681-99-0

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

$$$$
Quercetin dihydrate.cdx
csChFnd80/10232009592D

 24 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  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  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
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (188)
762

>  <Formula> (188)
C15H14O9

>  <MolWeight> (188)
338.26626

>  <Cat> (188)
S2347

>  <Name> (188)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (188)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (188)
Others

>  <Form> (188)
Dihydrate

>  <CAS> (188)
6151-25-3

>  <URL> (188)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/10232009592D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    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  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  2  0  0  0  0
 10  2  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 10  1  0  0  0  0
  4 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  5  1  0  0  0  0
 11 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 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (189)
763

>  <Formula> (189)
C18H13N3O

>  <MolWeight> (189)
287.31532

>  <Cat> (189)
S2349

>  <Name> (189)
Rutaecarpine (Rutecarpine)

>  <Synonyms> (189)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine 

>  <Target> (189)
COX

>  <Form> (189)
Free Base

>  <CAS> (189)
84-26-4

>  <URL> (189)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Salicin.cdx
csChFnd80/10232009592D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    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
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    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
  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (190)
765

>  <Formula> (190)
C13H18O7

>  <MolWeight> (190)
286.27782

>  <Cat> (190)
S2351

>  <Name> (190)
Salicin (Salicoside, Salicine)

>  <Synonyms> (190)
Salicoside, Salicine

>  <Target> (190)
COX

>  <Form> (190)
Free Base

>  <CAS> (190)
138-52-3

>  <URL> (190)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Dihydromyricetin.cdx
csChFnd80/10232009592D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (191)
767

>  <Formula> (191)
C15H12O8

>  <MolWeight> (191)
320.25098

>  <Cat> (191)
S2399

>  <Name> (191)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (191)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (191)
Others

>  <Form> (191)
Free Base

>  <CAS> (191)
27200-12-0

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

$$$$
Amantadine HCl.cdx
csChFnd80/10232009592D

 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> (192)
773

>  <Formula> (192)
C10H18ClN

>  <MolWeight> (192)
187.70962

>  <Cat> (192)
S2451

>  <Name> (192)
Amantadine hydrochloride (Symmetrel)

>  <Synonyms> (192)
Symmetrel

>  <Target> (192)
Dopamine Receptor

>  <Form> (192)
Hydrochloride

>  <CAS> (192)
665-66-7

>  <URL> (192)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Amfebutamone HCl.cdx
csChFnd80/10232009592D

 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> (193)
774

>  <Formula> (193)
C13H19Cl2NO

>  <MolWeight> (193)
276.20206

>  <Cat> (193)
S2452

>  <Name> (193)
Amfebutamone (Bupropion) HCl

>  <Synonyms> (193)
Wellbutrin, Zyban, Budeprion

>  <Target> (193)
Dopamine Receptor

>  <Form> (193)
Hydrochloride

>  <CAS> (193)
31677-93-7

>  <URL> (193)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

$$$$
Benserazide hydrochloride.cdx
csChFnd80/10232009592D

 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> (194)
775

>  <Formula> (194)
C10H16ClN3O5

>  <MolWeight> (194)
293.70414

>  <Cat> (194)
S2453

>  <Name> (194)
Benserazide HCl

>  <Synonyms> (194)
Ro-4-4602

>  <Target> (194)
Dopamine Receptor

>  <Form> (194)
Hydrochloride

>  <CAS> (194)
14919-77-8

>  <URL> (194)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/10232009592D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (195)
776

>  <Formula> (195)
C18H29ClN2O

>  <MolWeight> (195)
324.88866

>  <Cat> (195)
S2454

>  <Name> (195)
Bupivacaine hydrochloride (Marcain)

>  <Synonyms> (195)
Marcain, Marcaine, Sensorcaine, Vivacaine 

>  <Target> (195)
Sodium Channel

>  <Form> (195)
Hydrochloride

>  <CAS> (195)
18010-40-7

>  <URL> (195)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

$$$$
Astragaloside A.cdx
csChFnd80/10232009592D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   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
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    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
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  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 14  1  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 20  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  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
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (196)
777

>  <Formula> (196)
C41H68O14

>  <MolWeight> (196)
784.97022

>  <Cat> (196)
S2415

>  <Name> (196)
Astragaloside A

>  <Synonyms> (196)
Cyclosiversioside F

>  <Target> (196)
Calcium Channel

>  <Form> (196)
Free Base

>  <CAS> (196)
83207-58-3

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

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/10232009592D

 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> (197)
778

>  <Formula> (197)
C7H17ClN2O2

>  <MolWeight> (197)
196.67508

>  <Cat> (197)
S2455

>  <Name> (197)
Bethanechol chloride

>  <Synonyms> (197)
N/A 

>  <Target> (197)
AChR

>  <Form> (197)
quaternary-N Chloride salt

>  <CAS> (197)
590-63-6

>  <URL> (197)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/10232009592D

 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> (198)
779

>  <Formula> (198)
C17H20Cl2N2S

>  <MolWeight> (198)
355.3251

>  <Cat> (198)
S2456

>  <Name> (198)
Chlorpromazine HCl

>  <Synonyms> (198)
Sonazine

>  <Target> (198)
Dopamine Receptor, Potassium Channel

>  <Form> (198)
Hydrochloride

>  <CAS> (198)
69-09-0

>  <URL> (198)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
Clonidine HCl.cdx
csChFnd80/10232009592D

 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> (199)
780

>  <Formula> (199)
C9H10Cl3N3

>  <MolWeight> (199)
266.5548

>  <Cat> (199)
S2458

>  <Name> (199)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (199)
Catapres

>  <Target> (199)
Adrenergic Receptor

>  <Form> (199)
Hydrochloride

>  <CAS> (199)
4205-91-8

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

$$$$
Clozapine.cdx
csChFnd80/10232009592D

 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
    8.3957    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  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> (200)
781

>  <Formula> (200)
C18H19ClN4

>  <MolWeight> (200)
326.82326

>  <Cat> (200)
S2459

>  <Name> (200)
Clozapine (Clozaril)

>  <Synonyms> (200)
Leponex, Fazaclo

>  <Target> (200)
5-HT Receptor

>  <Form> (200)
Free Base

>  <CAS> (200)
5786-21-0

>  <URL> (200)
http://www.selleckchem.com/products/Clozapine(Clozaril).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/10232009592D

 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
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    8.4871    4.2000    0.0000 O   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
    6.0621    0.0000    0.0000 O   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    4.2000    0.0000 O   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
    9.6994    4.8998    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
   10.9119    0.0000    0.0000 O   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
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    1.2123    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
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  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
  6 12  1  0  0  0  0
  7 11  2  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
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 13  9  2  3  0  0  0
M  CFW  20 B_NG_STER 3
M  END
>  <Mol_ID> (201)
782

>  <Formula> (201)
C16H14O4

>  <MolWeight> (201)
270.27996

>  <Cat> (201)
S3942

>  <Name> (201)
Cardamonin

>  <Synonyms> (201)
Alpinetin chalcone

>  <Target> (201)
Calcium Channel

>  <Form> (201)
free base

>  <CAS> (201)
18956-16-6

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

$$$$
Domperidone.cdx
csChFnd80/10232009592D

 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
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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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    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
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   10.0673    1.4944    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
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (202)
784

>  <Formula> (202)
C22H24ClN5O2

>  <MolWeight> (202)
425.91126

>  <Cat> (202)
S2461

>  <Name> (202)
Domperidone (Motilium)

>  <Synonyms> (202)
Motilium, Motillium, Motinorm, Costi 

>  <Target> (202)
Dopamine Receptor

>  <Form> (202)
Free Base

>  <CAS> (202)
57808-66-9

>  <URL> (202)
http://www.selleckchem.com/products/Domperidone(Motilium).html

$$$$
Estriol.cdx
csChFnd80/10232009592D

 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
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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
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    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> (203)
785

>  <Formula> (203)
C18H24O3

>  <MolWeight> (203)
288.38136

>  <Cat> (203)
S2466

>  <Name> (203)
Estriol

>  <Synonyms> (203)
Oestriol

>  <Target> (203)
Estrogen/progestogen Receptor

>  <Form> (203)
Free Base

>  <CAS> (203)
50-27-1

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

$$$$
Gallamine triethiodide.cdx
csChFnd80/10232009592D

 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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    3.2880    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   11.0540    9.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540   10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3187    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5911    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4310    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9535    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (204)
788

>  <Formula> (204)
C30H60I3N3O3

>  <MolWeight> (204)
891.52911

>  <Cat> (204)
S2471

>  <Name> (204)
Gallamine triethiodide (Flaxedil)

>  <Synonyms> (204)
Flaxedil

>  <Target> (204)
AChR

>  <Form> (204)
tri-quaternary-N iodide salt

>  <CAS> (204)
65-29-2

>  <URL> (204)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

$$$$
Loperamide HCl.cdx
csChFnd80/10232009592D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 Cl  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
    6.0538    2.0976    0.0000 C   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
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2675    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   12.5126    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 29 23  1  0  0  0  0
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M  END
>  <Mol_ID> (205)
792

>  <Formula> (205)
C29H34Cl2N2O2

>  <MolWeight> (205)
513.49846

>  <Cat> (205)
S2480

>  <Name> (205)
Loperamide hydrochloride

>  <Synonyms> (205)
N/A

>  <Target> (205)
Opioid Receptor

>  <Form> (205)
Hydrochloride

>  <CAS> (205)
34552-83-5

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

$$$$
Manidipine.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (206)
793

>  <Formula> (206)
C35H38N4O6

>  <MolWeight> (206)
610.69942

>  <Cat> (206)
S2481

>  <Name> (206)
Manidipine (Manyper)

>  <Synonyms> (206)
Artedil, Iperten 

>  <Target> (206)
Calcium Channel

>  <Form> (206)
Free Base

>  <CAS> (206)
89226-50-6

>  <URL> (206)
http://www.selleckchem.com/products/Manidipine(Manyper).html

$$$$
LY 411575.cdx
csChFnd80/10232009592D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (207)
794

>  <Formula> (207)
C26H23F2N3O4

>  <MolWeight> (207)
479.4753264

>  <Cat> (207)
S2714

>  <Name> (207)
LY411575

>  <Synonyms> (207)
N/A 

>  <Target> (207)
Gamma-secretase

>  <Form> (207)
Free Base

>  <CAS> (207)
209984-57-6

>  <URL> (207)
http://www.selleckchem.com/products/ly-411575.html

$$$$
Manidipine HCl.cdx
csChFnd80/10232009592D

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 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 34  1  0  0  0  0
 35 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 35  1  0  0  0  0
M  END
>  <Mol_ID> (208)
800

>  <Formula> (208)
C35H40Cl2N4O6

>  <MolWeight> (208)
683.6213

>  <Cat> (208)
S2482

>  <Name> (208)
Manidipine dihydrochloride (CV-4093)

>  <Synonyms> (208)
N/A

>  <Target> (208)
Calcium Channel

>  <Form> (208)
Dihydrochloride

>  <CAS> (208)
89226-75-5

>  <URL> (208)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

$$$$
Nitrendipine.cdx
csChFnd80/10232009592D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    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
    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 N   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
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   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
    8.4744    0.0024    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    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    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
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 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
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (209)
806

>  <Formula> (209)
C18H20N2O6

>  <MolWeight> (209)
360.3612

>  <Cat> (209)
S2491

>  <Name> (209)
Nitrendipine

>  <Synonyms> (209)
N/A

>  <Target> (209)
Calcium Channel

>  <Form> (209)
Free Base

>  <CAS> (209)
39562-70-4

>  <URL> (209)
http://www.selleckchem.com/products/Nitrendipine.html

$$$$
Olanzapine.cdx
csChFnd80/10232009592D

 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
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (210)
808

>  <Formula> (210)
C17H20N4S

>  <MolWeight> (210)
312.4325

>  <Cat> (210)
S2493

>  <Name> (210)
Olanzapine (Zyprexa)

>  <Synonyms> (210)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (210)
5-HT Receptor, Dopamine Receptor

>  <Form> (210)
Free Base

>  <CAS> (210)
132539-06-1

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

$$$$
Olopatadine HCl.cdx
csChFnd80/10232009592D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7551    0.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (211)
809

>  <Formula> (211)
C21H24ClNO3

>  <MolWeight> (211)
373.87316

>  <Cat> (211)
S2494

>  <Name> (211)
Olopatadine hydrochloride (Opatanol)

>  <Synonyms> (211)
Opatanol, Pataday, Patanase, Allelock 

>  <Target> (211)
Histamine Receptor

>  <Form> (211)
Hydrochloride

>  <CAS> (211)
140462-76-6

>  <URL> (211)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Ozagrel.cdx
csChFnd80/10232009592D

 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
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    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
  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> (212)
810

>  <Formula> (212)
C13H12N2O2

>  <MolWeight> (212)
228.24658

>  <Cat> (212)
S2496

>  <Name> (212)
Ozagrel

>  <Synonyms> (212)
OKY 046 

>  <Target> (212)
Factor Xa

>  <Form> (212)
Free Base

>  <CAS> (212)
82571-53-7

>  <URL> (212)
http://www.selleckchem.com/products/Ozagrel.html

$$$$
Pancuronium bromide.cdx
csChFnd80/10232009592D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    6.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    8.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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   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
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  3  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 18 28  1  0  0  0  0
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 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
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 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> (213)
811

>  <Formula> (213)
C35H60Br2N2O4

>  <MolWeight> (213)
732.6699

>  <Cat> (213)
S2497

>  <Name> (213)
Pancuronium dibromide

>  <Synonyms> (213)
N/A

>  <Target> (213)
AChR

>  <Form> (213)
di-quaternary-N bromide salt

>  <CAS> (213)
15500-66-0

>  <URL> (213)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/10232009592D

 29 29  0  0  0  0  0  0  0  0999 V2000
    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
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   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
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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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    8.1185    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999    5.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6542    6.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8596    2.3188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 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
 20 19  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  2  0  0  0  0
 20 26  1  6  0  0  0
M  END
>  <Mol_ID> (214)
813

>  <Formula> (214)
C20H29ClN2O4

>  <MolWeight> (214)
396.90826

>  <Cat> (214)
S2502

>  <Name> (214)
Quinine hydrochloride dihydrate

>  <Synonyms> (214)
N/A

>  <Target> (214)
Potassium Channel

>  <Form> (214)
Hydrochloride dihydrate

>  <CAS> (214)
6119-47-7 

>  <URL> (214)
http://www.selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Racecadotril.cdx
csChFnd80/10232009592D

 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
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (215)
814

>  <Formula> (215)
C21H23NO4S

>  <MolWeight> (215)
385.47662

>  <Cat> (215)
S2503

>  <Name> (215)
Racecadotril (Acetorphan)

>  <Synonyms> (215)
Acetorphan

>  <Target> (215)
Opioid Receptor

>  <Form> (215)
Free Base

>  <CAS> (215)
81110-73-8

>  <URL> (215)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/10232009592D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    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
  7 12  1  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 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 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  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 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (216)
816

>  <Formula> (216)
C22H23N3O7S

>  <MolWeight> (216)
473.49892

>  <Cat> (216)
S2505

>  <Name> (216)
Rosiglitazone maleate

>  <Synonyms> (216)
N/A

>  <Target> (216)
PPAR

>  <Form> (216)
Maleate

>  <CAS> (216)
155141-29-0

>  <URL> (216)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/10232009592D

 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
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    5.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 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> (217)
817

>  <Formula> (217)
C17H22BrNO4

>  <MolWeight> (217)
384.26488

>  <Cat> (217)
S2508

>  <Name> (217)
Scopolamine hydrobromide

>  <Synonyms> (217)
N/A

>  <Target> (217)
AChR

>  <Form> (217)
Hydrobromide

>  <CAS> (217)
114-49-8

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

$$$$
Sotalol HCl.cdx
csChFnd80/10232009592D

 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
    2.0951    2.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.7185    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
  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> (218)
818

>  <Formula> (218)
C12H21ClN2O3S

>  <MolWeight> (218)
308.82474

>  <Cat> (218)
S2509

>  <Name> (218)
Sotalol HCl

>  <Synonyms> (218)
Sotalex

>  <Target> (218)
Adrenergic Receptor

>  <Form> (218)
Hydrochloride

>  <CAS> (218)
959-24-0

>  <URL> (218)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/10232009592D

 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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  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
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    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
    2.9624    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    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
 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> (219)
823

>  <Formula> (219)
C20H24ClN

>  <MolWeight> (219)
313.86426

>  <Cat> (219)
S2517

>  <Name> (219)
Maprotiline hydrochloride

>  <Synonyms> (219)
Deprilept, Ludiomil, Psymion

>  <Target> (219)
Reuptake inhibitor

>  <Form> (219)
Hydrochloride

>  <CAS> (219)
10347-81-6

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

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/10232009592D

 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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.2001    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (220)
824

>  <Formula> (220)
C14H15ClN2

>  <MolWeight> (220)
246.7353

>  <Cat> (220)
S2519

>  <Name> (220)
Naphazoline hydrochloride (Naphcon)

>  <Synonyms> (220)
Naphcon, Albalon

>  <Target> (220)
Adrenergic Receptor

>  <Form> (220)
Hydrochloride

>  <CAS> (220)
550-99-2

>  <URL> (220)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Epinephrine bitartrate.cdx
csChFnd80/10232009592D

 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
   14.6733    1.4024    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  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
 14 17  1  0  0  0  0
 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> (221)
825

>  <Formula> (221)
C13H19NO9

>  <MolWeight> (221)
333.29126

>  <Cat> (221)
S2521

>  <Name> (221)
Epinephrine bitartrate (Adrenalinium)

>  <Synonyms> (221)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate 

>  <Target> (221)
Adrenergic Receptor

>  <Form> (221)
tartrate

>  <CAS> (221)
51-42-3

>  <URL> (221)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

$$$$
L-Adrenaline.cdx
csChFnd80/10232009592D

 13 13  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  1  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 N   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
  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  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (222)
826

>  <Formula> (222)
C9H13NO3

>  <MolWeight> (222)
183.20442

>  <Cat> (222)
S2522

>  <Name> (222)
L-Adrenaline (Epinephrine)

>  <Synonyms> (222)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri 

>  <Target> (222)
Adrenergic Receptor

>  <Form> (222)
Free Base

>  <CAS> (222)
51-43-4

>  <URL> (222)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

$$$$
Phenytoin sodium.cdx
csChFnd80/10232009592D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3373    4.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.1871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0750    4.7545    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2840    0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
M  END
>  <Mol_ID> (223)
827

>  <Formula> (223)
C15H11N2NaO2

>  <MolWeight> (223)
274.24981

>  <Cat> (223)
S2524

>  <Name> (223)
Phenytoin sodium (Dilantin)

>  <Synonyms> (223)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek 

>  <Target> (223)
Sodium Channel

>  <Form> (223)
Sodium Salt

>  <CAS> (223)
630-93-3

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

$$$$
Phenytoin.cdx
csChFnd80/10232009592D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.1249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    4.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    6.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    3.7042    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
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    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
  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  2  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  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 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 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  8  1  0  0  0  0
M  END
>  <Mol_ID> (224)
828

>  <Formula> (224)
C15H12N2O2

>  <MolWeight> (224)
252.26798

>  <Cat> (224)
S2525

>  <Name> (224)
Phenytoin (Lepitoin)

>  <Synonyms> (224)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (224)
Sodium Channel

>  <Form> (224)
Free Base

>  <CAS> (224)
57-41-0

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

$$$$
Dopamine hydrochloride.cdx
csChFnd80/10232009592D

 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> (225)
830

>  <Formula> (225)
C8H12ClNO2

>  <MolWeight> (225)
189.63938

>  <Cat> (225)
S2529

>  <Name> (225)
Dopamine hydrochloride (Inotropin)

>  <Synonyms> (225)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin 

>  <Target> (225)
Dopamine Receptor

>  <Form> (225)
Hydrochloride 

>  <CAS> (225)
62-31-7

>  <URL> (225)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

$$$$
Asaraldehyde.cdx
csChFnd80/10232009592D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   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
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    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  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
  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
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (226)
831

>  <Formula> (226)
C10H12O4

>  <MolWeight> (226)
196.19988

>  <Cat> (226)
S2531

>  <Name> (226)
Asaraldehyde (Asaronaldehyde)

>  <Synonyms> (226)
Asaronaldehyde, Asarylaldehyde, NSC 89299 

>  <Target> (226)
COX

>  <Form> (226)
Free Base

>  <CAS> (226)
4460-86-0 

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

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/10232009592D

 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
    4.4790    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.7477    0.0000 H   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
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    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
  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
 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
  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> (227)
833

>  <Formula> (227)
C17H22ClNO3

>  <MolWeight> (227)
323.81448

>  <Cat> (227)
S2533

>  <Name> (227)
Ritodrine hydrochloride (Yutopar)

>  <Synonyms> (227)
DU 21220; Miolene; NSC 291565

>  <Target> (227)
Adrenergic Receptor

>  <Form> (227)
Hydrochloride

>  <CAS> (227)
23239-51-2

>  <URL> (227)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/10232009592D

 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> (228)
849

>  <Formula> (228)
C19H24Cl2N2

>  <MolWeight> (228)
351.31326

>  <Cat> (228)
S2541

>  <Name> (228)
Clomipramine hydrochloride (Anafranil)

>  <Synonyms> (228)
Anafranil

>  <Target> (228)
5-HT Receptor

>  <Form> (228)
Hydrochloride

>  <CAS> (228)
17321-77-6

>  <URL> (228)
http://www.selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

$$$$
Trospium chloride.cdx
csChFnd80/10232009592D

 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
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    2.6117   10.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6553   11.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  6  1  0  0  0  0
M  END
>  <Mol_ID> (229)
859

>  <Formula> (229)
C25H30ClNO3

>  <MolWeight> (229)
427.9636

>  <Cat> (229)
S2549

>  <Name> (229)
Trospium chloride (Sanctura)

>  <Synonyms> (229)
Sanctura

>  <Target> (229)
AChR

>  <Form> (229)
quaternary-N chloride salt

>  <CAS> (229)
10405-02-4

>  <URL> (229)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

$$$$
Tolterodine tartrate.cdx
csChFnd80/10232009592D

 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
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    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
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    2.4291    7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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> (230)
860

>  <Formula> (230)
C26H37NO7

>  <MolWeight> (230)
475.57448

>  <Cat> (230)
S2550

>  <Name> (230)
Tolterodine tartrate (Detrol LA)

>  <Synonyms> (230)
Detrol LA, Kabi-2234, PNU-200583E 

>  <Target> (230)
AChR

>  <Form> (230)
Tartrate 

>  <CAS> (230)
124937-52-6

>  <URL> (230)
http://www.selleckchem.com/products/Tolterodine-tartrate-Detrol-LA.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/10232009592D

 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> (231)
866

>  <Formula> (231)
C11H18ClNO3

>  <MolWeight> (231)
247.71852

>  <Cat> (231)
S2566

>  <Name> (231)
Isoprenaline hydrochloride

>  <Synonyms> (231)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747 

>  <Target> (231)
Adrenergic Receptor

>  <Form> (231)
Hydrochloride

>  <CAS> (231)
51-30-9

>  <URL> (231)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
Rosiglitazone.cdx
csChFnd80/10232009592D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 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
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1927    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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 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (232)
867

>  <Formula> (232)
C18H19N3O3S

>  <MolWeight> (232)
357.42676

>  <Cat> (232)
S2556

>  <Name> (232)
Rosiglitazone (Avandia)

>  <Synonyms> (232)
Avandia, BRL-49653

>  <Target> (232)
PPAR

>  <Form> (232)
Free Base

>  <CAS> (232)
122320-73-4

>  <URL> (232)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
URB597.cdx
csChFnd80/10232009592D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    6.9903    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
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2903    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
  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
  9 12  2  0  0  0  0
  7 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  7  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 11  1  0  0  0  0
M  END
>  <Mol_ID> (233)
874

>  <Formula> (233)
C20H22N2O3

>  <MolWeight> (233)
338.40028

>  <Cat> (233)
S2631

>  <Name> (233)
URB597

>  <Synonyms> (233)
KDS-4103

>  <Target> (233)
FAAH

>  <Form> (233)
Free Base

>  <CAS> (233)
546141-08-6 

>  <URL> (233)
http://www.selleckchem.com/products/urb597.html

$$$$
PNU-120596.cdx
csChFnd80/10232009592D

 21 22  0  0  0  0  0  0  0  0999 V2000
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ab120342 

>  <Target> (239)
Cannabinoid Receptor

>  <Form> (239)
Free Base

>  <CAS> (239)
868273-06-7

>  <URL> (239)
http://www.selleckchem.com/products/Org-27569.html

$$$$
BMS-754807.cdx
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>  <Mol_ID> (240)
899

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C23H24FN9O

>  <MolWeight> (240)
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S1124

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BMS-754807

>  <Synonyms> (240)
N/A 

>  <Target> (240)
IGF-1R

>  <Form> (240)
Free Base

>  <CAS> (240)
1001350-96-4

>  <URL> (240)
http://www.selleckchem.com/products/BMS-754807.html

$$$$
AM1241.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (241)
900

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C22H22IN3O3

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503.33285

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S1544

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AM-1241

>  <Synonyms> (241)
AM1241

>  <Target> (241)
Cannabinoid Receptor

>  <Form> (241)
Free Base

>  <CAS> (241)
444912-48-5

>  <URL> (241)
http://www.selleckchem.com/products/AM-1241.html

$$$$
Ginkgolide A.cdx
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C20H24O9

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S2026

>  <Name> (242)
Ginkgolide A

>  <Synonyms> (242)
BN52020

>  <Target> (242)
GABA Receptor

>  <Form> (242)
Free Base

>  <CAS> (242)
15291-75-5

>  <URL> (242)
http://www.selleckchem.com/products/ginkgolide-a.html

$$$$
Curcumin.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (243)
907

>  <Formula> (243)
C21H20O6

>  <MolWeight> (243)
368.3799

>  <Cat> (243)
S1848

>  <Name> (243)
Curcumin

>  <Synonyms> (243)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (243)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (243)
Free Base

>  <CAS> (243)
458-37-7

>  <URL> (243)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Ciproxifan.cdx
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>  <Mol_ID> (244)
908

>  <Formula> (244)
C20H22N2O6

>  <MolWeight> (244)
386.39848

>  <Cat> (244)
S2813

>  <Name> (244)
Ciproxifan Maleate

>  <Synonyms> (244)
FUB 359

>  <Target> (244)
Histamine Receptor 

>  <Form> (244)
Maleate

>  <CAS> (244)
184025-19-2

>  <URL> (244)
http://www.selleckchem.com/products/ciproxifan.html

$$$$
PF3845.cdx
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PF-3845

>  <Synonyms> (245)
N/A

>  <Target> (245)
FAAH

>  <Form> (245)
Free Base

>  <CAS> (245)
1196109-52-0

>  <URL> (245)
http://www.selleckchem.com/products/pf-3845.html

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>  <Formula> (246)
C24H29ClN2O3

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>  <Cat> (246)
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>  <Name> (246)
ADL5859 HCl

>  <Synonyms> (246)
N/A 

>  <Target> (246)
Opioid Receptor

>  <Form> (246)
Hydrochloride

>  <CAS> (246)
850173-95-4

>  <URL> (246)
http://www.selleckchem.com/products/ADL-5859.html

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M  END
>  <Mol_ID> (247)
918

>  <Formula> (247)
C22H33Cl2N3O3

>  <MolWeight> (247)
458.42172

>  <Cat> (247)
S2691

>  <Name> (247)
BMY 7378 Dihydrochloride

>  <Synonyms> (247)
N/A

>  <Target> (247)
5-HT Receptor

>  <Form> (247)
Dihydrochloride

>  <CAS> (247)
21102-95-4

>  <URL> (247)
http://www.selleckchem.com/products/bmy-7378.html

$$$$
BRL15572.cdx
csChFnd80/10232009592D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (248)
924

>  <Formula> (248)
C25H29Cl3N2O

>  <MolWeight> (248)
479.86956

>  <Cat> (248)
S2677

>  <Name> (248)
BRL-15572

>  <Synonyms> (248)
N/A

>  <Target> (248)
5-HT Receptor

>  <Form> (248)
Dihydrochloride

>  <CAS> (248)
193611-72-2

>  <URL> (248)
http://www.selleckchem.com/products/brl-15572.html

$$$$
YO 01027.cdx
csChFnd80/10232009592D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (249)
928

>  <Formula> (249)
C26H23F2N3O3

>  <MolWeight> (249)
463.4759264

>  <Cat> (249)
S2711

>  <Name> (249)
YO-01027 (Dibenzazepine)

>  <Synonyms> (249)
N/A

>  <Target> (249)
Gamma-secretase

>  <Form> (249)
Free Base

>  <CAS> (249)
209984-56-5

>  <URL> (249)
http://www.selleckchem.com/products/yo-01027.html

$$$$
JTC801.cdx
csChFnd80/10232009592D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (250)
931

>  <Formula> (250)
C26H26ClN3O2

>  <MolWeight> (250)
447.95654

>  <Cat> (250)
S2722

>  <Name> (250)
JTC-801

>  <Synonyms> (250)
N/A

>  <Target> (250)
Opioid Receptor

>  <Form> (250)
Hydrochloride

>  <CAS> (250)
244218-51-7

>  <URL> (250)
http://www.selleckchem.com/products/jtc-801.html

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/10232009592D

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    8.8352    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    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
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  1  1  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  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (251)
936

>  <Formula> (251)
C14H16ClF2N3S

>  <MolWeight> (251)
331.8117464

>  <Cat> (251)
S2695

>  <Name> (251)
Nepicastat hydrochloride

>  <Synonyms> (251)
SYN117

>  <Target> (251)
Hydroxylase

>  <Form> (251)
Hydrochloride

>  <CAS> (251)
170151-24-3

>  <URL> (251)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/10232009592D

 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
    4.8455    4.1951    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
    8.4702    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  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    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5332    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    0.7243    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  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  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  4  1  0  0  0  0
  1 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  1  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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (252)
937

>  <Formula> (252)
C20H23BrN2O4

>  <MolWeight> (252)
435.31162

>  <Cat> (252)
S2585

>  <Name> (252)
Brompheniramine hydrogen maleate

>  <Synonyms> (252)
N/A

>  <Target> (252)
Histamine Receptor

>  <Form> (252)
Maleate

>  <CAS> (252)
980-71-2

>  <URL> (252)
http://www.selleckchem.com/products/brompheniramine.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/10232009592D

 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
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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  1  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  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
 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (253)
938

>  <Formula> (253)
C24H26N2O4

>  <MolWeight> (253)
406.47424

>  <Cat> (253)
S1831

>  <Name> (253)
Carvedilol

>  <Synonyms> (253)
Coreg, Dilatrend

>  <Target> (253)
Adrenergic Receptor

>  <Form> (253)
Free Base

>  <CAS> (253)
72956-09-3

>  <URL> (253)
http://www.selleckchem.com/products/carvedilol.html

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/10232009592D

 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
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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> (254)
939

>  <Formula> (254)
C9H14ClNO2

>  <MolWeight> (254)
203.66596

>  <Cat> (254)
S2569

>  <Name> (254)
Phenylephrine hydrochloride

>  <Synonyms> (254)
N/A

>  <Target> (254)
Adrenergic Receptor

>  <Form> (254)
Hydrochloride

>  <CAS> (254)
61-76-7

>  <URL> (254)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/10232009592D

 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
    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   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
    7.4162    6.9826    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
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    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
   10.6995    4.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0946    4.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  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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 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
  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> (255)
940

>  <Formula> (255)
C24H34O4

>  <MolWeight> (255)
386.52436

>  <Cat> (255)
S2567

>  <Name> (255)
Medroxyprogesterone acetate

>  <Synonyms> (255)
Medroxyprogesterone 17-acetate, MPA 

>  <Target> (255)
Estrogen/progestogen Receptor

>  <Form> (255)
Free Base

>  <CAS> (255)
71-58-9

>  <URL> (255)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

$$$$

csChFnd80/10232009592D

 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
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  3  4  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
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 13 14  1  0  0  0  0
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 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> (256)
942

>  <Formula> (256)
C16H25ClN2O

>  <MolWeight> (256)
296.8355

>  <Cat> (256)
S3189

>  <Name> (256)
Ropinirole HCl

>  <Synonyms> (256)
N/A 

>  <Target> (256)
Dopamine Receptor

>  <Form> (256)
HCl

>  <CAS> (256)
91374-20-8

>  <URL> (256)
http://www.selleckchem.com/products/ropinirole-hydrochloride.html

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/10232009592D

 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
    2.4207    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (257)
943

>  <Formula> (257)
C8H12ClNO2

>  <MolWeight> (257)
189.63938

>  <Cat> (257)
S3188

>  <Name> (257)
(+,-)-Octopamine HCl

>  <Synonyms> (257)
N/A 

>  <Target> (257)
Dopamine Receptor

>  <Form> (257)
HCl

>  <CAS> (257)
770-05-8

>  <URL> (257)
http://www.selleckchem.com/products/octopamine-hcl.html

$$$$
Pramipexole.cdx
csChFnd80/10232009592D

 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
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    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
 11 12  2  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
M  END
>  <Mol_ID> (258)
957

>  <Formula> (258)
C10H17N3S

>  <MolWeight> (258)
211.32708

>  <Cat> (258)
S2460

>  <Name> (258)
Pramipexole (Mirapex)

>  <Synonyms> (258)
Mirapexin, Sifrol

>  <Target> (258)
Dopamine Receptor

>  <Form> (258)
Free Base

>  <CAS> (258)
104632-26-0

>  <URL> (258)
http://www.selleckchem.com/products/Pramipexole-Mirapex.html

$$$$
Benidipine hydrochloride.cdx
csChFnd80/10232009592D

 38 40  0  0  0  0  0  0  0  0999 V2000
   12.1033    5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    3.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  1  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  1  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  9 25  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 16 35  1  0  0  0  0
  7 15  1  0  0  0  0
 15 36  2  0  0  0  0
  3 17  1  0  0  0  0
 17 37  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (259)
962

>  <Formula> (259)
C28H32ClN3O6

>  <MolWeight> (259)
542.02318

>  <Cat> (259)
S2017

>  <Name> (259)
Benidipine hydrochloride

>  <Synonyms> (259)
N/A

>  <Target> (259)
calcium channel

>  <Form> (259)
Hydrochloride

>  <CAS> (259)
91599-74-5

>  <URL> (259)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

$$$$
RS-127445.cdx
csChFnd80/10232009592D

 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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    3.6331    2.0951    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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    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    9.7830    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
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  3 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 11  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (260)
964

>  <Formula> (260)
C17H16FN3

>  <MolWeight> (260)
281.3274432

>  <Cat> (260)
S2698

>  <Name> (260)
RS-127445

>  <Synonyms> (260)
N/A

>  <Target> (260)
5-HT Receptor

>  <Form> (260)
Free Base

>  <CAS> (260)
199864-87-3

>  <URL> (260)
http://www.selleckchem.com/products/rs-127445.html

$$$$
Formoterol fumarate.cdx
csChFnd80/10232009592D

 58 59  0  0  0  0  0  0  0  0999 V2000
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   24.6747    7.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7277    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1256    2.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8245    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6417    1.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 54 58  2  0  0  0  0
M  END
>  <Mol_ID> (261)
966

>  <Formula> (261)
C42H52N4O12

>  <MolWeight> (261)
804.88188

>  <Cat> (261)
S2020

>  <Name> (261)
Formoterol hemifumarate

>  <Synonyms> (261)
N/A

>  <Target> (261)
Adrenergic Receptor

>  <Form> (261)
Hemifumarate

>  <CAS> (261)
43229-80-7

>  <URL> (261)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/10232009592D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3239    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3515    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7249    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
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 22  5  1  0  0  0  0
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M  END
>  <Mol_ID> (262)
967

>  <Formula> (262)
C23H23NO5S

>  <MolWeight> (262)
425.49742

>  <Cat> (262)
S2024

>  <Name> (262)
Ketotifen fumarate (Zaditor)

>  <Synonyms> (262)
N/A 

>  <Target> (262)
Histamine Receptor

>  <Form> (262)
Fumarate 

>  <CAS> (262)
34580-14-8

>  <URL> (262)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Lacidipine.cdx
csChFnd80/10232009592D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (263)
968

>  <Formula> (263)
C26H33NO6

>  <MolWeight> (263)
455.54332

>  <Cat> (263)
S1994

>  <Name> (263)
Lacidipine (Lacipil, Motens)

>  <Synonyms> (263)
Lacipil, Motens

>  <Target> (263)
Calcium Channel 

>  <Form> (263)
Free Base

>  <CAS> (263)
103890-78-4

>  <URL> (263)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/10232009592D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    7.0448    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  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 15  2  0  0  0  0
 15  3  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  5  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (264)
969

>  <Formula> (264)
C17H19N3

>  <MolWeight> (264)
265.35286

>  <Cat> (264)
S2016

>  <Name> (264)
Mirtazapine (Remeron, Avanza)

>  <Synonyms> (264)
N/A 

>  <Target> (264)
5-HT Receptor

>  <Form> (264)
Free Base

>  <CAS> (264)
85650-52-8 

>  <URL> (264)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/10232009592D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (265)
973

>  <Formula> (265)
C15H25ClN2O2

>  <MolWeight> (265)
300.8242

>  <Cat> (265)
S2573

>  <Name> (265)
Tetracaine hydrochloride (Pontocaine)

>  <Synonyms> (265)
N/A 

>  <Target> (265)
Calcium Channel

>  <Form> (265)
Hydrochloride 

>  <CAS> (265)
136-47-0

>  <URL> (265)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/10232009592D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (266)
974

>  <Formula> (266)
C20H30ClN5O3

>  <MolWeight> (266)
423.9369

>  <Cat> (266)
S2025

>  <Name> (266)
Urapidil hydrochloride

>  <Synonyms> (266)
N/A

>  <Target> (266)
5-HT Receptor

>  <Form> (266)
Hydrochloride

>  <CAS> (266)
64887-14-5

>  <URL> (266)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

$$$$
Alibendol.cdx
csChFnd80/10232009592D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (267)
976

>  <Formula> (267)
C13H17NO4

>  <MolWeight> (267)
251.27838

>  <Cat> (267)
S1928

>  <Name> (267)
Alibendol

>  <Synonyms> (267)
N/A

>  <Target> (267)
Others

>  <Form> (267)
Free Base

>  <CAS> (267)
26750-81-2

>  <URL> (267)
http://www.selleckchem.com/products/alibendol.html

$$$$
Phentolamine mesilate.cdx
csChFnd80/10232009592D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (268)
981

>  <Formula> (268)
C18H23N3O4S

>  <MolWeight> (268)
377.45792

>  <Cat> (268)
S2038

>  <Name> (268)
Phentolamine Mesylate 

>  <Synonyms> (268)
Regitine

>  <Target> (268)
adrenergic receptor

>  <Form> (268)
Mesylate 

>  <CAS> (268)
65-28-1

>  <URL> (268)
http://www.selleckchem.com/products/phentolamine-mesilate.html

$$$$
Uridine.cdx
csChFnd80/10232009592D

 17 18  0  0  0  0  0  0  0  0999 V2000
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 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (269)
983

>  <Formula> (269)
C9H12N2O6

>  <MolWeight> (269)
244.20138

>  <Cat> (269)
S2029

>  <Name> (269)
Uridine

>  <Synonyms> (269)
N/A

>  <Target> (269)
DNA/RNA Synthesis

>  <Form> (269)
Free Base

>  <CAS> (269)
58-96-8

>  <URL> (269)
http://www.selleckchem.com/products/uridine.html

$$$$
Acemetacin.cdx
csChFnd80/10232009592D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (270)
986

>  <Formula> (270)
C21H18ClNO6

>  <MolWeight> (270)
415.82372

>  <Cat> (270)
S2602

>  <Name> (270)
Acemetacin (Emflex)

>  <Synonyms> (270)
N/A 

>  <Target> (270)
COX

>  <Form> (270)
Free Base

>  <CAS> (270)
53164-05-9

>  <URL> (270)
http://www.selleckchem.com/products/acemetacin-emflex.html

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/10232009592D

 23 23  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
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M  END
>  <Mol_ID> (271)
989

>  <Formula> (271)
C17H26ClNO4

>  <MolWeight> (271)
343.84564

>  <Cat> (271)
S2607

>  <Name> (271)
Buflomedil HCl

>  <Synonyms> (271)
N/A

>  <Target> (271)
Adrenergic Receptor

>  <Form> (271)
Hydrochloride

>  <CAS> (271)
35543-24-9

>  <URL> (271)
http://www.selleckchem.com/products/auflomedil-hcl.html

$$$$
Phenacetin.cdx
csChFnd80/10232009592D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.8073    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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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (272)
994

>  <Formula> (272)
C10H13NO2

>  <MolWeight> (272)
179.21572

>  <Cat> (272)
S2577

>  <Name> (272)
Phenacetin

>  <Synonyms> (272)
N/A

>  <Target> (272)
COX

>  <Form> (272)
Free Base

>  <CAS> (272)
62-44-2

>  <URL> (272)
http://www.selleckchem.com/products/phenacetin.html

$$$$
Pioglitazone.cdx
csChFnd80/10232009592D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7313    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (273)
995

>  <Formula> (273)
C19H20N2O3S

>  <MolWeight> (273)
356.4387

>  <Cat> (273)
S2590

>  <Name> (273)
Pioglitazone (Actos)

>  <Synonyms> (273)
N/A 

>  <Target> (273)
PPAR

>  <Form> (273)
Free Base

>  <CAS> (273)
111025-46-8

>  <URL> (273)
http://www.selleckchem.com/products/pioglitazone-actos.html

$$$$
Tolfenamic acid.cdx
csChFnd80/10232009592D

 18 19  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    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
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 13  3  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (274)
998

>  <Formula> (274)
C14H12ClNO2

>  <MolWeight> (274)
261.70358

>  <Cat> (274)
S1959

>  <Name> (274)
Tolfenamic acid

>  <Synonyms> (274)
N/A

>  <Target> (274)
COX

>  <Form> (274)
Free Base

>  <CAS> (274)
13710-19-5

>  <URL> (274)
http://www.selleckchem.com/products/tolfenamic-acid.html

$$$$
Geniposide.cdx
csChFnd80/10232009592D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  9  1  1  0  0  0
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M  END
>  <Mol_ID> (275)
1004

>  <Formula> (275)
C17H24O10

>  <MolWeight> (275)
388.36646

>  <Cat> (275)
S2411

>  <Name> (275)
Geniposide

>  <Synonyms> (275)
N/A

>  <Target> (275)
Others

>  <Form> (275)
Free Base

>  <CAS> (275)
24512-63-8

>  <URL> (275)
http://www.selleckchem.com/products/geniposide.html

$$$$
Idebenone.cdx
csChFnd80/10232009592D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (276)
1007

>  <Formula> (276)
C19H30O5

>  <MolWeight> (276)
338.4385

>  <Cat> (276)
S2605

>  <Name> (276)
Idebenone

>  <Synonyms> (276)
N/A

>  <Target> (276)
ROS

>  <Form> (276)
Free Base

>  <CAS> (276)
58186-27-9

>  <URL> (276)
http://www.selleckchem.com/products/idebenone.html

$$$$
Paeoniflorin.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (277)
1008

>  <Formula> (277)
C23H28O11

>  <MolWeight> (277)
480.46182

>  <Cat> (277)
S2410

>  <Name> (277)
Paeoniflorin

>  <Synonyms> (277)
N/A

>  <Target> (277)
Others

>  <Form> (277)
Free Base

>  <CAS> (277)
23180-57-6 

>  <URL> (277)
http://www.selleckchem.com/products/paeoniflorin.html

$$$$
Scopine.cdx
csChFnd80/10232009592D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (278)
1010

>  <Formula> (278)
C8H13NO2

>  <MolWeight> (278)
155.19432

>  <Cat> (278)
S2545

>  <Name> (278)
Scopine

>  <Synonyms> (278)
N/A

>  <Target> (278)
Adrenergic Receptor

>  <Form> (278)
Free Base

>  <CAS> (278)
498-45-3

>  <URL> (278)
http://www.selleckchem.com/products/scopine.html

$$$$
Atracurium besylate.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (279)
1011

>  <Formula> (279)
C65H82N2O18S2

>  <MolWeight> (279)
1243.47918

>  <Cat> (279)
S1832

>  <Name> (279)
Atracurium besylate

>  <Synonyms> (279)
N/A

>  <Target> (279)
AChR

>  <Form> (279)
Dibesylate

>  <CAS> (279)
64228-81-5

>  <URL> (279)
http://www.selleckchem.com/products/atracurium-besylate.html

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (280)
1013

>  <Formula> (280)
C21H22ClN

>  <MolWeight> (280)
323.85908

>  <Cat> (280)
S2044

>  <Name> (280)
Cyproheptadine hydrochloride (Periactin)

>  <Synonyms> (280)
N/A 

>  <Target> (280)
Histamine Receptor

>  <Form> (280)
Hydrochloride

>  <CAS> (280)
969-33-5 

>  <URL> (280)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

$$$$
Memantine HCl.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (281)
1018

>  <Formula> (281)
C12H22ClN

>  <MolWeight> (281)
215.76278

>  <Cat> (281)
S2043

>  <Name> (281)
Memantine hydrochloride (Namenda)

>  <Synonyms> (281)
N/A 

>  <Target> (281)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (281)
Hydrochloride

>  <CAS> (281)
41100-52-1

>  <URL> (281)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
JNJ1661010.cdx
csChFnd80/10232009592D

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1019

>  <Formula> (282)
C19H19N5OS

>  <MolWeight> (282)
365.45206

>  <Cat> (282)
S2828

>  <Name> (282)
JNJ 1661010

>  <Synonyms> (282)
N/A 

>  <Target> (282)
FAAH

>  <Form> (282)
Free Base

>  <CAS> (282)
681136-29-8

>  <URL> (282)
http://www.selleckchem.com/products/jnj-1661010.html

$$$$
LY2811376.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (283)
1022

>  <Formula> (283)
C15H14F2N4S

>  <MolWeight> (283)
320.3602664

>  <Cat> (283)
S1528

>  <Name> (283)
LY2811376

>  <Synonyms> (283)
LY 2811376 

>  <Target> (283)
5-alpha Reductase

>  <Form> (283)
Free Base

>  <CAS> (283)
1194044-20-6

>  <URL> (283)
http://www.selleckchem.com/products/LY2811376.html

$$$$
Thalidomide.cdx
csChFnd80/10232009592D

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    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8890    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  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
  1 10  2  0  0  0  0
  3 11  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (284)
1023

>  <Formula> (284)
C13H10N2O4

>  <MolWeight> (284)
258.2295

>  <Cat> (284)
S1193

>  <Name> (284)
Thalidomide

>  <Synonyms> (284)
Thalomid 

>  <Target> (284)
E3 Ligase ,TNF-alpha

>  <Form> (284)
Free Base

>  <CAS> (284)
50-35-1

>  <URL> (284)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/10232009592D

 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
   16.9825    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    6.0622    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   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 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> (285)
1025

>  <Formula> (285)
C22H35NO8

>  <MolWeight> (285)
441.5152

>  <Cat> (285)
S1206

>  <Name> (285)
Bisoprolol fumarate

>  <Synonyms> (285)
EMD33512

>  <Target> (285)
Adrenergic Receptor

>  <Form> (285)
fumarate

>  <CAS> (285)
104344-23-2

>  <URL> (285)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Rufinamide.cdx
csChFnd80/10232009592D

 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
    1.2124    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    0.6462    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
  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  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (286)
1028

>  <Formula> (286)
C10H8F2N4O

>  <MolWeight> (286)
238.1935264

>  <Cat> (286)
S1256

>  <Name> (286)
Rufinamide (Banzel)

>  <Synonyms> (286)
Banzel 

>  <Target> (286)
Sodium Channel

>  <Form> (286)
Free Base

>  <CAS> (286)
106308-44-5

>  <URL> (286)
http://www.selleckchem.com/products/Rufinamide.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/10232009592D

 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
    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 O   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
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (287)
1030

>  <Formula> (287)
C14H22N2O

>  <MolWeight> (287)
234.33728

>  <Cat> (287)
S1357

>  <Name> (287)
Lidocaine (Alphacaine)

>  <Synonyms> (287)
Alphacaine, Xylocaine, lignocaine

>  <Target> (287)
Histamine Receptor

>  <Form> (287)
Free Base

>  <CAS> (287)
137-58-6

>  <URL> (287)
http://www.selleckchem.com/products/Lidocaine.html

$$$$

csChFnd80/10232009592D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.4530   10.3749    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.0931    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    7.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000    6.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    7.8811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7245    8.3328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    3.3028    6.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1366    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8341    5.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    4.5566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    0.9368    0.0000 S   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
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  1  0  0  0
  4 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  3 14  1  1  0  0  0
  6 15  1  6  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  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 21  1  0  0  0  0
 20 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 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (288)
1031

>  <Formula> (288)
C19H24BrNO5S2

>  <MolWeight> (288)
490.43156

>  <Cat> (288)
S2547

>  <Name> (288)
Tiotropium Bromide hydrate

>  <Synonyms> (288)
N/A 

>  <Target> (288)
AChR

>  <Form> (288)
quaternary-N bromide salt&hydr

>  <CAS> (288)
139404-48-1

>  <URL> (288)
http://www.selleckchem.com/products/Tiotropium-Bromide-hydrate.html

$$$$
ADX47273.cdx
csChFnd80/10232009592D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 F   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 N   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
    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 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    4.2000    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
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1420    6.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  1  7  1  0  0  0  0
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 15  9  1  0  0  0  0
 14 16  1  1  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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 24 25  1  0  0  0  0
 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> (289)
1033

>  <Formula> (289)
C20H17F2N3O2

>  <MolWeight> (289)
369.3646864

>  <Cat> (289)
S2690

>  <Name> (289)
ADX-47273

>  <Synonyms> (289)
N/A 

>  <Target> (289)
GluR

>  <Form> (289)
Free Base

>  <CAS> (289)
851881-60-2

>  <URL> (289)
http://www.selleckchem.com/products/adx-47273.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/10232009592D

 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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    7.5076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1003    2.5417    0.0000 C   0  0  3  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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  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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> (290)
1035

>  <Formula> (290)
C18H30ClNO3

>  <MolWeight> (290)
343.8887

>  <Cat> (290)
S1827

>  <Name> (290)
Betaxolol hydrochloride (Betoptic)

>  <Synonyms> (290)
Lokren ,Kerlone 

>  <Target> (290)
Adrenergic Receptor

>  <Form> (290)
Hydrochloride

>  <CAS> (290)
63659-19-8

>  <URL> (290)
http://www.selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Entacapone.cdx
csChFnd80/10232009592D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6995    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
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    7.7000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
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  5  8  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
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 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
  3 10  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (291)
1041

>  <Formula> (291)
C14H15N3O5

>  <MolWeight> (291)
305.286

>  <Cat> (291)
S3147

>  <Name> (291)
Entacapone

>  <Synonyms> (291)
N/A 

>  <Target> (291)
Histone Methyltransferase

>  <Form> (291)
Free Base

>  <CAS> (291)
130929-57-6

>  <URL> (291)
http://www.selleckchem.com/products/entacapone.html

$$$$
Articaine hydrochloride.cdx
csChFnd80/10232009592D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.5536    3.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    6.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.8030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043    1.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1970    2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    6.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1869    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
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  1  6  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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  9 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (292)
1043

>  <Formula> (292)
C13H21ClN2O3S

>  <MolWeight> (292)
320.83544

>  <Cat> (292)
S3150

>  <Name> (292)
Articaine HCl

>  <Synonyms> (292)
N/A 

>  <Target> (292)
Others

>  <Form> (292)
Hydrochloride

>  <CAS> (292)
23964-57-0

>  <URL> (292)
http://www.selleckchem.com/products/articaine-hydrochloride.html

$$$$
Mepivacaine hydrochloride.cdx
csChFnd80/10232009592D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845    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  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (293)
1046

>  <Formula> (293)
C15H23ClN2O

>  <MolWeight> (293)
282.80892

>  <Cat> (293)
S3155

>  <Name> (293)
Mepivacaine HCl

>  <Synonyms> (293)
N/A 

>  <Target> (293)
Sodium Channel

>  <Form> (293)
HCl

>  <CAS> (293)
1722-62-9

>  <URL> (293)
http://www.selleckchem.com/products/mepivacaine-hydrochloride.html

$$$$
Benztropine mesylate.cdx
csChFnd80/10232009592D

 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
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    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
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    9.8262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  2  0  0  0  0
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 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> (294)
1048

>  <Formula> (294)
C22H29NO4S

>  <MolWeight> (294)
403.53496

>  <Cat> (294)
S3163

>  <Name> (294)
Benztropine mesylate

>  <Synonyms> (294)
N/A 

>  <Target> (294)
Histamine Receptor

>  <Form> (294)
Mesylate

>  <CAS> (294)
132-17-2

>  <URL> (294)
http://www.selleckchem.com/products/benztropine-mesylate.html

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/10232009592D

 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> (295)
1049

>  <Formula> (295)
C8H14Cl2N2

>  <MolWeight> (295)
209.11616

>  <Cat> (295)
S3176

>  <Name> (295)
Betahistine 2HCl

>  <Synonyms> (295)
N/A 

>  <Target> (295)
Histamine Receptor

>  <Form> (295)
2HCl

>  <CAS> (295)
5579-84-0

>  <URL> (295)
http://www.selleckchem.com/products/betahistine-dihydrochloride.html

$$$$
Brinzolamide.cdx
csChFnd80/10232009592D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    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
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  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
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (296)
1050

>  <Formula> (296)
C12H21N3O5S3

>  <MolWeight> (296)
383.50724

>  <Cat> (296)
S3178

>  <Name> (296)
Brinzolamide

>  <Synonyms> (296)
Azopt 

>  <Target> (296)
Carbonic Anhydrase

>  <Form> (296)
Free Base

>  <CAS> (296)
138890-62-7

>  <URL> (296)
http://www.selleckchem.com/products/brinzolamide.html

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/10232009592D

 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
  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
  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> (297)
1052

>  <Formula> (297)
C22H27BrN2O2S

>  <MolWeight> (297)
463.43098

>  <Cat> (297)
S3180

>  <Name> (297)
Eletriptan HBr

>  <Synonyms> (297)
N/A 

>  <Target> (297)
5-HT Receptor

>  <Form> (297)
HBr

>  <CAS> (297)
177834-92-3

>  <URL> (297)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/10232009592D

 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> (298)
1056

>  <Formula> (298)
C21H26Cl2F3N3S

>  <MolWeight> (298)
480.4174496

>  <Cat> (298)
S3201

>  <Name> (298)
Trifluoperazine 2HCl

>  <Synonyms> (298)
 N/A 

>  <Target> (298)
Dopamine Receptor

>  <Form> (298)
Dihydrochlorid

>  <CAS> (298)
440-17-5

>  <URL> (298)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Meptazinol hydrochloride.cdx
csChFnd80/10232009592D

 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> (299)
1057

>  <Formula> (299)
C15H24ClNO

>  <MolWeight> (299)
269.81016

>  <Cat> (299)
S3204

>  <Name> (299)
Meptazinol HCl

>  <Synonyms> (299)
N/A 

>  <Target> (299)
Opioid Receptor

>  <Form> (299)
HCl

>  <CAS> (299)
59263-76-2

>  <URL> (299)
http://www.selleckchem.com/products/meptazinol-hydrochloride.html

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/10232009592D

 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> (300)
1058

>  <Formula> (300)
C9H12ClNO3

>  <MolWeight> (300)
217.64948

>  <Cat> (300)
S3185

>  <Name> (300)
Adrenalone HCl

>  <Synonyms> (300)
N/A 

>  <Target> (300)
Adrenergic Receptor

>  <Form> (300)
hydrochloride

>  <CAS> (300)
62-13-5

>  <URL> (300)
http://www.selleckchem.com/products/adrenalone-hcl.html

$$$$
Azacyclonol.cdx
csChFnd80/10232009592D

 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
    0.7000    5.4124    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
    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> (301)
1059

>  <Formula> (301)
C18H21NO

>  <MolWeight> (301)
267.36544

>  <Cat> (301)
S3196

>  <Name> (301)
Azacyclonol

>  <Synonyms> (301)
N/A 

>  <Target> (301)
5-HT Receptor

>  <Form> (301)
Free Base

>  <CAS> (301)
115-46-8

>  <URL> (301)
http://www.selleckchem.com/products/azacyclonol.html

$$$$
Reboxetine mesylate.cdx
csChFnd80/10232009592D

 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
    1.2040    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2082    2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6784    5.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (302)
1060

>  <Formula> (302)
C20H27NO6S

>  <MolWeight> (302)
409.49648

>  <Cat> (302)
S3199

>  <Name> (302)
Reboxetine mesylate

>  <Synonyms> (302)
N/A 

>  <Target> (302)
Others

>  <Form> (302)
Mesylate

>  <CAS> (302)
98769-84-7

>  <URL> (302)
http://www.selleckchem.com/products/reboxetine-mesylate.html

$$$$
Triflusal.cdx
csChFnd80/10232009592D

 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
    0.0000    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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> (303)
1061

>  <Formula> (303)
C10H7F3O4

>  <MolWeight> (303)
248.1553896

>  <Cat> (303)
S3200

>  <Name> (303)
Triflusal

>  <Synonyms> (303)
N/A 

>  <Target> (303)
COX

>  <Form> (303)
Free Base

>  <CAS> (303)
322-79-2

>  <URL> (303)
http://www.selleckchem.com/products/triflusal.html

$$$$
Xylazine HCl.cdx
csChFnd80/10232009592D

 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> (304)
1064

>  <Formula> (304)
C12H17ClN2S

>  <MolWeight> (304)
256.79478

>  <Cat> (304)
S2516

>  <Name> (304)
Xylazine HCl

>  <Synonyms> (304)
N/A 

>  <Target> (304)
Adrenergic Receptor

>  <Form> (304)
Hydrochloride

>  <CAS> (304)
23076-35-9

>  <URL> (304)
http://www.selleckchem.com/products/Xylazine(Rompun).html

$$$$
Catharanthine.cdx
csChFnd80/10232009592D

 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> (305)
1065

>  <Formula> (305)
C21H24N2O2

>  <MolWeight> (305)
336.42746

>  <Cat> (305)
S3202

>  <Name> (305)
Catharanthine

>  <Synonyms> (305)
N/A 

>  <Target> (305)
AChR

>  <Form> (305)
Free Base

>  <CAS> (305)
2468-21-5

>  <URL> (305)
http://www.selleckchem.com/products/catharanthine.html

$$$$
Fexofenadine HCl.cdx
csChFnd80/10232009592D

 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
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M  END
>  <Mol_ID> (306)
1066

>  <Formula> (306)
C32H40ClNO4

>  <MolWeight> (306)
538.1173

>  <Cat> (306)
S3208

>  <Name> (306)
Fexofenadine HCl

>  <Synonyms> (306)
N/A 

>  <Target> (306)
Histamine Receptor

>  <Form> (306)
hydrochloride

>  <CAS> (306)
153439-40-8

>  <URL> (306)
http://www.selleckchem.com/products/fexofenadine-hcl.html

$$$$
Moclobemide.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (307)
1067

>  <Formula> (307)
C13H17ClN2O2

>  <MolWeight> (307)
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>  <Cat> (307)
S3212

>  <Name> (307)
Moclobemide (Ro 111163)

>  <Synonyms> (307)
N/A 

>  <Target> (307)
MAO

>  <Form> (307)
Free Base

>  <CAS> (307)
71320-77-9

>  <URL> (307)
http://www.selleckchem.com/products/moclobemide.html

$$$$
Tideglusib.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (308)
1068

>  <Formula> (308)
C19H14N2O2S

>  <MolWeight> (308)
334.39166

>  <Cat> (308)
S2823

>  <Name> (308)
Tideglusib

>  <Synonyms> (308)
N/A 

>  <Target> (308)
GSK-3

>  <Form> (308)
Free Base

>  <CAS> (308)
865854-05-3 

>  <URL> (308)
http://www.selleckchem.com/products/tideglusib.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (309)
1073

>  <Formula> (309)
C17H14O4S

>  <MolWeight> (309)
314.35566

>  <Cat> (309)
S3043

>  <Name> (309)
Rofecoxib (Vioxx)

>  <Synonyms> (309)
N/A 

>  <Target> (309)
COX

>  <Form> (309)
Free Base

>  <CAS> (309)
N/A 

>  <URL> (309)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Cinepazide maleate.cdx
csChFnd80/10232009592D

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 31 36  2  0  0  0  0
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 34 38  2  0  0  0  0
M  END
>  <Mol_ID> (310)
1075

>  <Formula> (310)
C26H35N3O9

>  <MolWeight> (310)
533.5708

>  <Cat> (310)
S3045

>  <Name> (310)
Cinepazide maleate

>  <Synonyms> (310)
N/A 

>  <Target> (310)
Calcium Channel

>  <Form> (310)
Maleate

>  <CAS> (310)
26328-04-1

>  <URL> (310)
http://www.selleckchem.com/products/cinepazide-maleate.html

$$$$
BML-190.cdx
csChFnd80/10232009592D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   11.6570    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4180    1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  2  0  0  0  0
M  END
>  <Mol_ID> (311)
1076

>  <Formula> (311)
C23H23ClN2O4

>  <MolWeight> (311)
426.89272

>  <Cat> (311)
S2854

>  <Name> (311)
BML-190

>  <Synonyms> (311)
Indomethacin Morpholinylamide 

>  <Target> (311)
Cannabinoid Receptor

>  <Form> (311)
Free Base

>  <CAS> (311)
2854-32-2

>  <URL> (311)
http://www.selleckchem.com/products/bml-190.html

$$$$
SB-269970 HCl.cdx
csChFnd80/10232009592D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.6000    8.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    8.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  8  9  1  0  0  0  0
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  2  6  1  6  0  0  0
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  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (312)
1080

>  <Formula> (312)
C18H29ClN2O3S

>  <MolWeight> (312)
388.95246

>  <Cat> (312)
S2849

>  <Name> (312)
SB-269970 HCl

>  <Synonyms> (312)
N/A 

>  <Target> (312)
5-HT Receptor

>  <Form> (312)
Hydrochloride

>  <CAS> (312)
261901-57-9

>  <URL> (312)
http://www.selleckchem.com/products/sb-269970-hcl.html

$$$$
AM251.cdx
csChFnd80/10232009592D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4544    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4544    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (313)
1081

>  <Formula> (313)
C22H21Cl2IN4O

>  <MolWeight> (313)
555.23881

>  <Cat> (313)
S2819

>  <Name> (313)
AM251

>  <Synonyms> (313)
N/A 

>  <Target> (313)
Cannabinoid Receptor

>  <Form> (313)
Free Base

>  <CAS> (313)
183232-66-8

>  <URL> (313)
http://www.selleckchem.com/products/am251.html

$$$$
Otilonium Bromide.cdx
csChFnd80/10232009592D

 36 36  0  0  0  0  0  0  0  0999 V2000
   20.6114    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (314)
1083

>  <Formula> (314)
C29H43BrN2O4

>  <MolWeight> (314)
563.56672

>  <Cat> (314)
S3047

>  <Name> (314)
Otilonium Bromide

>  <Synonyms> (314)
N/A

>  <Target> (314)
AChR

>  <Form> (314)
quaternary-N bromide salt

>  <CAS> (314)
26095-59-0

>  <URL> (314)
http://www.selleckchem.com/products/otilonium-bromide.html

$$$$
VUF 10166.cdx
csChFnd80/10232009592D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    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
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (315)
1091

>  <Formula> (315)
C13H15ClN4

>  <MolWeight> (315)
262.738

>  <Cat> (315)
S2865

>  <Name> (315)
VUF 10166

>  <Synonyms> (315)
N/A

>  <Target> (315)
5-HT Receptor

>  <Form> (315)
Free Base

>  <CAS> (315)
155584-74-0

>  <URL> (315)
http://www.selleckchem.com/products/vuf-10166.html

$$$$
Alverine citrate.cdx
csChFnd80/10232009592D

 34 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6317    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9442    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
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  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 28 29  2  0  0  0  0
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 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> (316)
1092

>  <Formula> (316)
C26H35NO7

>  <MolWeight> (316)
473.5586

>  <Cat> (316)
S3054

>  <Name> (316)
Alverine Citrate

>  <Synonyms> (316)
N/A

>  <Target> (316)
OX Receptor

>  <Form> (316)
Citrate

>  <CAS> (316)
5560-59-8

>  <URL> (316)
http://www.selleckchem.com/products/alverine-citrate.html

$$$$
Azelnidipine.cdx
csChFnd80/10232009592D

 43 47  0  0  0  0  0  0  0  0999 V2000
   10.2017    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7768    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   13.8390    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    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
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  3 13  1  0  0  0  0
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 27 28  1  0  0  0  0
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 27 31  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (317)
1093

>  <Formula> (317)
C33H34N4O6

>  <MolWeight> (317)
582.64626

>  <Cat> (317)
S3053

>  <Name> (317)
Azelnidipine

>  <Synonyms> (317)
N/A

>  <Target> (317)
Calcium Channel

>  <Form> (317)
Free Base

>  <CAS> (317)
123524-52-7

>  <URL> (317)
http://www.selleckchem.com/products/azelnidipine.html

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/10232009592D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  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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  5  8  1  0  0  0  0
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  4 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
 15 16  1  0  0  0  0
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 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (318)
1096

>  <Formula> (318)
C18H22Cl2N2O2

>  <MolWeight> (318)
369.28548

>  <Cat> (318)
S3063

>  <Name> (318)
Diclofenac Diethylamine

>  <Synonyms> (318)
N/A

>  <Target> (318)
COX

>  <Form> (318)
Diethylamine

>  <CAS> (318)
78213-16-8

>  <URL> (318)
http://www.selleckchem.com/products/diclofenac-diethylamine.html

$$$$
Epinephrine HCl.cdx
csChFnd80/10232009592D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (319)
1098

>  <Formula> (319)
C9H14ClNO3

>  <MolWeight> (319)
219.66536

>  <Cat> (319)
S3061

>  <Name> (319)
Epinephrine HCl (Adrenaline)

>  <Synonyms> (319)
N/A

>  <Target> (319)
Adrenergic Receptor

>  <Form> (319)
HCl 

>  <CAS> (319)
55-31-2

>  <URL> (319)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

$$$$
Naloxone HCL.cdx
csChFnd80/10232009592D

 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> (320)
1101

>  <Formula> (320)
C19H22ClNO4

>  <MolWeight> (320)
363.83528

>  <Cat> (320)
S3066

>  <Name> (320)
Naloxone HCl

>  <Synonyms> (320)
N/A

>  <Target> (320)
Opioid Receptor

>  <Form> (320)
HCl

>  <CAS> (320)
357-08-4

>  <URL> (320)
http://www.selleckchem.com/products/naloxone-hcl.html

$$$$
Pircetam.cdx
csChFnd80/10232009592D

 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> (321)
1102

>  <Formula> (321)
C6H10N2O2

>  <MolWeight> (321)
142.1558

>  <Cat> (321)
S3070

>  <Name> (321)
Piracetam

>  <Synonyms> (321)
N/A

>  <Target> (321)
GluR

>  <Form> (321)
Free Base

>  <CAS> (321)
7491-74-9

>  <URL> (321)
http://www.selleckchem.com/products/piracetam.html

$$$$
Vanillin.cdx
csChFnd80/10232009592D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    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
    3.6373    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
    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
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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  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
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (322)
1103

>  <Formula> (322)
C8H8O3

>  <MolWeight> (322)
152.14732

>  <Cat> (322)
S3071

>  <Name> (322)
Vanillin 

>  <Synonyms> (322)
N/A

>  <Target> (322)
Others

>  <Form> (322)
Free Base

>  <CAS> (322)
121-33-5

>  <URL> (322)
http://www.selleckchem.com/products/vanillin.html

$$$$
Dexmedetomidine.cdx
csChFnd80/10232009592D

 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> (323)
1104

>  <Formula> (323)
C13H16N2

>  <MolWeight> (323)
200.27954

>  <Cat> (323)
S3075

>  <Name> (323)
Dexmedetomidine

>  <Synonyms> (323)
N/A

>  <Target> (323)
Adrenergic Receptor

>  <Form> (323)
Free Base

>  <CAS> (323)
113775-47-6

>  <URL> (323)
http://www.selleckchem.com/products/dexmedetomidine.html

$$$$
Schisandrin B.cdx
csChFnd80/10232009592D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    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  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
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (324)
1108

>  <Formula> (324)
C23H28O6

>  <MolWeight> (324)
400.46482

>  <Cat> (324)
S3600

>  <Name> (324)
Schisandrin B

>  <Synonyms> (324)
N/A

>  <Target> (324)
Others

>  <Form> (324)
Free Base

>  <CAS> (324)
61281-37-6

>  <URL> (324)
http://www.selleckchem.com/products/schisandrin-b.html

$$$$
MRS 2578.cdx
csChFnd80/10232009592D

 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
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   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
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   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
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 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> (325)
1113

>  <Formula> (325)
C20H20N6S4

>  <MolWeight> (325)
472.673

>  <Cat> (325)
S2855

>  <Name> (325)
MRS 2578

>  <Synonyms> (325)
N/A

>  <Target> (325)
P2 Receptor

>  <Form> (325)
Free Base

>  <CAS> (325)
711019-86-2

>  <URL> (325)
http://www.selleckchem.com/products/mrs-2578.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/10232009592D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    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
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   12.6213    7.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    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
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
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 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
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 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 22 24  1  0  0  0  0
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 11 19  2  0  0  0  0
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 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> (326)
1115

>  <Formula> (326)
C30H30ClN3O4

>  <MolWeight> (326)
532.0299

>  <Cat> (326)
S3052

>  <Name> (326)
Rupatadine Fumarate

>  <Synonyms> (326)
N/A

>  <Target> (326)
Histamine Receptor

>  <Form> (326)
Fumarate

>  <CAS> (326)
182349-12-8

>  <URL> (326)
http://www.selleckchem.com/products/rupatadine-fumarate.html

$$$$
VU 0364770.cdx
csChFnd80/10232009592D

 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
    2.4249    4.2000    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    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
    8.4870    0.7000    0.0000 C   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
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    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
  7  8  2  0  0  0  0
  7  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
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (327)
1117

>  <Formula> (327)
C12H9ClN2O

>  <MolWeight> (327)
232.66566

>  <Cat> (327)
S2862

>  <Name> (327)
VU 0364770

>  <Synonyms> (327)
N/A

>  <Target> (327)
GluR

>  <Form> (327)
Free Base

>  <CAS> (327)
61350-00-3

>  <URL> (327)
http://www.selleckchem.com/products/vu-0364770.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/10232009592D

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.8488    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0613    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    1.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4777    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6859    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8942    1.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1024    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3106    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3106    2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6106    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0106    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0152    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5231    3.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8754    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8231    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8395    1.8350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    1.8350    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
  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
  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
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  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
>  <Mol_ID> (328)
1119

>  <Formula> (328)
C16H32Br2N2

>  <MolWeight> (328)
412.24668

>  <Cat> (328)
S2860

>  <Name> (328)
IEM 1754 dihydrobroMide

>  <Synonyms> (328)
N/A

>  <Target> (328)
5-HT Receptor

>  <Form> (328)
DihydrobroMide

>  <CAS> (328)
162831-31-4

>  <URL> (328)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
Indacaterol Maleate.cdx
csChFnd80/10232009592D

 37 39  0  0  0  0  0  0  0  0999 V2000
   12.4779    6.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    7.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    6.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    8.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9028    5.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    2.3090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8406    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    0.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    2.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4157    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5371    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  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  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
 17 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
  6 13  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (329)
1122

>  <Formula> (329)
C28H32N2O7

>  <MolWeight> (329)
508.56288

>  <Cat> (329)
S3083

>  <Name> (329)
Indacaterol Maleate

>  <Synonyms> (329)
N/A

>  <Target> (329)
Adrenergic Receptor

>  <Form> (329)
Maleate

>  <CAS> (329)
753498-25-8

>  <URL> (329)
http://www.selleckchem.com/products/indacaterol-maleate.html

$$$$
Tempol.cdx
csChFnd80/10232009592D

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  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (335)
1138

>  <Formula> (335)
C15H13ClFNO2

>  <MolWeight> (335)
293.7206232

>  <Cat> (335)
S2903

>  <Name> (335)
Lumiracoxib (COX-189)

>  <Synonyms> (335)
N/A

>  <Target> (335)
COX

>  <Form> (335)
Free Base

>  <CAS> (335)
220991-20-8

>  <URL> (335)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

$$$$
JNJ7777120.cdx
csChFnd80/10232009592D

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    5.7875    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9739    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
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 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (336)
1139

>  <Formula> (336)
C14H16ClN3O

>  <MolWeight> (336)
277.74934

>  <Cat> (336)
S2905

>  <Name> (336)
JNJ-7777120

>  <Synonyms> (336)
JNJ 7777120

>  <Target> (336)
Histamine Receptor

>  <Form> (336)
Free Base

>  <CAS> (336)
459168-41-3

>  <URL> (336)
http://www.selleckchem.com/products/jnj-7777120.html

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/10232009592D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0024    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
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    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
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    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
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    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
  8 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  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
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (337)
1141

>  <Formula> (337)
C23H27Cl2N3O2

>  <MolWeight> (337)
448.38538

>  <Cat> (337)
S1975

>  <Name> (337)
Aripiprazole (Abilify)

>  <Synonyms> (337)
N/A

>  <Target> (337)
5-HT Receptor

>  <Form> (337)
Free Base

>  <CAS> (337)
129722-12-9

>  <URL> (337)
http://www.selleckchem.com/products/aripiprazole-abilify.html

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/10232009592D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2652    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 12 11  1  1  0  0  0
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 13 14  1  0  0  0  0
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 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> (338)
1142

>  <Formula> (338)
C18H20ClNOS

>  <MolWeight> (338)
333.8755

>  <Cat> (338)
S2084

>  <Name> (338)
Duloxetine HCl (Cymbalta)

>  <Synonyms> (338)
N/A

>  <Target> (338)
5-HT Receptor

>  <Form> (338)
HCl

>  <CAS> (338)
136434-34-9

>  <URL> (338)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

$$$$
Almotriptan malate.cdx
csChFnd80/10232009592D

 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
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    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
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   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
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (339)
1143

>  <Formula> (339)
C21H31N3O7S

>  <MolWeight> (339)
469.55174

>  <Cat> (339)
S2096

>  <Name> (339)
Almotriptan malate (Axert)

>  <Synonyms> (339)
N/A

>  <Target> (339)
5-HT Receptor

>  <Form> (339)
Malate

>  <CAS> (339)
181183-52-8

>  <URL> (339)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/10232009592D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    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> (340)
1144

>  <Formula> (340)
C19H21ClFNO3

>  <MolWeight> (340)
365.8263432

>  <Cat> (340)
S3005

>  <Name> (340)
Paroxetine HCl

>  <Synonyms> (340)
N/A

>  <Target> (340)
5-HT Receptor

>  <Form> (340)
Hydrochloride

>  <CAS> (340)
78246-49-8

>  <URL> (340)
http://www.selleckchem.com/products/paroxetine-hcl.html

$$$$
Terazosin hydrochloride.cdx
csChFnd80/10232009592D

 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> (341)
1145

>  <Formula> (341)
C19H30ClN5O6

>  <MolWeight> (341)
459.9244

>  <Cat> (341)
S2059

>  <Name> (341)
Terazosin HCl Dihydrate

>  <Synonyms> (341)
N/A

>  <Target> (341)
Adrenergic Receptor

>  <Form> (341)
HCl & Dihydrate

>  <CAS> (341)
70024-40-7

>  <URL> (341)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/10232009592D

 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
    5.0387    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    5.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.9630    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611    5.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   10.8850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  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
  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> (342)
1146

>  <Formula> (342)
C27H37ClN2O5

>  <MolWeight> (342)
505.04608

>  <Cat> (342)
S2086

>  <Name> (342)
Ivabradine HCl (Procoralan)

>  <Synonyms> (342)
N/A

>  <Target> (342)
Adrenergic Receptor

>  <Form> (342)
HCl

>  <CAS> (342)
148849-67-6

>  <URL> (342)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Betaxolol.cdx
csChFnd80/10232009592D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8413    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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> (343)
1147

>  <Formula> (343)
C18H29NO3

>  <MolWeight> (343)
307.42776

>  <Cat> (343)
S2091

>  <Name> (343)
Betaxolol (Betoptic)

>  <Synonyms> (343)
N/A

>  <Target> (343)
Adrenergic Receptor

>  <Form> (343)
Free Base

>  <CAS> (343)
659-18-7

>  <URL> (343)
http://www.selleckchem.com/products/betaxolol-betoptic.html

$$$$
Detomidine hydrochloride.cdx
csChFnd80/10232009592D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.8446    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    1.7792    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
  1  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
 14 10  2  0  0  0  0
M  END
>  <Mol_ID> (344)
1148

>  <Formula> (344)
C12H15ClN2

>  <MolWeight> (344)
222.7139

>  <Cat> (344)
S2092

>  <Name> (344)
Detomidine HCl

>  <Synonyms> (344)
N/A

>  <Target> (344)
Adrenergic Receptor

>  <Form> (344)
HCl

>  <CAS> (344)
90038-01-0

>  <URL> (344)
http://www.selleckchem.com/products/detomidine-hcl.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/10232009592D

 87 92  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.9896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580   10.6896    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    6.0580   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    7.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909   10.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7116    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (345)
1149

>  <Formula> (345)
C65H82N2O18S2

>  <MolWeight> (345)
1243.47918

>  <Cat> (345)
S2113

>  <Name> (345)
Cisatracurium besylate (Nimbex)

>  <Synonyms> (345)
N/A

>  <Target> (345)
Adrenergic Receptor

>  <Form> (345)
Besylate

>  <CAS> (345)
96946-42-8

>  <URL> (345)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
Levosulpiride.cdx
csChFnd80/10232009592D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.1827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (346)
1150

>  <Formula> (346)
C15H23N3O4S

>  <MolWeight> (346)
341.42582

>  <Cat> (346)
S2104

>  <Name> (346)
Levosulpiride (Levogastrol)

>  <Synonyms> (346)
N/A

>  <Target> (346)
Dopamine Receptor   

>  <Form> (346)
Free Base

>  <CAS> (346)
23672-07-3

>  <URL> (346)
http://www.selleckchem.com/products/levosulpiride-levogastrol.html

$$$$
Trimebutine.cdx
csChFnd80/10232009592D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.8024    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
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    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    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
  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
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 20 23  1  0  0  0  0
 18 24  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 18  1  0  0  0  0
M  END
>  <Mol_ID> (347)
1151

>  <Formula> (347)
C22H29NO5

>  <MolWeight> (347)
387.46936

>  <Cat> (347)
S2085

>  <Name> (347)
Trimebutine

>  <Synonyms> (347)
N/A

>  <Target> (347)
Opioid Receptor

>  <Form> (347)
Free Base

>  <CAS> (347)
39133-31-8

>  <URL> (347)
http://www.selleckchem.com/products/trimebutine.html

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/10232009592D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (348)
1152

>  <Formula> (348)
C20H24ClNO4

>  <MolWeight> (348)
377.86186

>  <Cat> (348)
S2103

>  <Name> (348)
Naltrexone HCl

>  <Synonyms> (348)
N/A

>  <Target> (348)
Opioid Receptor

>  <Form> (348)
HCl

>  <CAS> (348)
16676-29-2

>  <URL> (348)
http://www.selleckchem.com/products/naltrexone-hcl.html

$$$$
HC 030031.cdx
csChFnd80/10232009592D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6537    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (349)
1158

>  <Formula> (349)
C18H21N5O3

>  <MolWeight> (349)
355.39104

>  <Cat> (349)
S2918

>  <Name> (349)
HC-030031

>  <Synonyms> (349)
N/A

>  <Target> (349)
Calcium Channel

>  <Form> (349)
Free Base

>  <CAS> (349)
349085-38-7

>  <URL> (349)
http://www.selleckchem.com/products/hc-030031.html

$$$$
Melatonin.cdx
csChFnd80/10232009592D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4295    4.6735    0.0000 N   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
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M  END
>  <Mol_ID> (350)
1168

>  <Formula> (350)
C13H16N2O2

>  <MolWeight> (350)
232.27834

>  <Cat> (350)
S1204

>  <Name> (350)
Melatonin

>  <Synonyms> (350)
Melatonex

>  <Target> (350)
MT Receptor

>  <Form> (350)
Free Base

>  <CAS> (350)
73-31-4

>  <URL> (350)
http://www.selleckchem.com/products/Melatonin.html

$$$$
Felbamate.cdx
csChFnd80/10232009592D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    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
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    3.6373    4.9098    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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M  END
>  <Mol_ID> (351)
1169

>  <Formula> (351)
C11H14N2O4

>  <MolWeight> (351)
238.23986

>  <Cat> (351)
S1330

>  <Name> (351)
Felbamate

>  <Synonyms> (351)
Felbatol

>  <Target> (351)
NMDAR

>  <Form> (351)
Free Base

>  <CAS> (351)
25451-15-4

>  <URL> (351)
http://www.selleckchem.com/products/Felbamate.html

$$$$
Fluvoxamine maleate.cdx
csChFnd80/10232009592D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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 24 25  2  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
M  END
>  <Mol_ID> (352)
1170

>  <Formula> (352)
C19H25F3N2O6

>  <MolWeight> (352)
434.4068096

>  <Cat> (352)
S1336

>  <Name> (352)
Fluvoxamine maleate

>  <Synonyms> (352)
Luvox

>  <Target> (352)
5-HT Receptor

>  <Form> (352)
Maleate

>  <CAS> (352)
61718-82-9

>  <URL> (352)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/10232009592D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2370    2.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0263    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4057    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6316    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11  7  1  0  0  0  0
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 15  3  1  0  0  0  0
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  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (353)
1171

>  <Formula> (353)
C15H12N2O2

>  <MolWeight> (353)
252.26798

>  <Cat> (353)
S1391

>  <Name> (353)
Oxcarbazepine

>  <Synonyms> (353)
Trileptal

>  <Target> (353)
Sodium Channel

>  <Form> (353)
Free Base

>  <CAS> (353)
28721-07-5

>  <URL> (353)
http://www.selleckchem.com/products/Oxcarbazepine.html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/10232009592D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.6322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4735    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.1004    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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  4  7  1  0  0  0  0
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  8 10  1  0  0  0  0
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 18 13  2  0  0  0  0
M  END
>  <Mol_ID> (354)
1174

>  <Formula> (354)
C14H12O3S

>  <MolWeight> (354)
260.30828

>  <Cat> (354)
S1761

>  <Name> (354)
Suprofen (Profenal)

>  <Synonyms> (354)
Profenal, Topalgic, Suprol

>  <Target> (354)
COX

>  <Form> (354)
Free Base

>  <CAS> (354)
40828-46-4

>  <URL> (354)
http://www.selleckchem.com/products/Suprofen(Profenal).html

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/10232009592D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    4.6342    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  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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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (355)
1177

>  <Formula> (355)
C9H9Cl2N5S

>  <MolWeight> (355)
290.17226

>  <Cat> (355)
S1437

>  <Name> (355)
Tizanidine HCl

>  <Synonyms> (355)
Zanaflex, Sirdalud

>  <Target> (355)
Adrenergic Receptor

>  <Form> (355)
Hydrochloride

>  <CAS> (355)
64461-82-1

>  <URL> (355)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/10232009592D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    1.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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
  3  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  3  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  2  0  0  0  0
M  END
>  <Mol_ID> (356)
1182

>  <Formula> (356)
C19H29ClN2O4

>  <MolWeight> (356)
384.89756

>  <Cat> (356)
S1880

>  <Name> (356)
Roxatidine acetate HCl

>  <Synonyms> (356)
N/A

>  <Target> (356)
Histamine Receptor

>  <Form> (356)
Hydrochloride

>  <CAS> (356)
93793-83-0

>  <URL> (356)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/10232009592D

 21 22  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
    3.6331    4.1927    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
    4.8455    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (357)
1185

>  <Formula> (357)
C17H20N2O2

>  <MolWeight> (357)
284.3529

>  <Cat> (357)
S1913

>  <Name> (357)
Tropicamide

>  <Synonyms> (357)
N/A

>  <Target> (357)
AChR

>  <Form> (357)
Free Base

>  <CAS> (357)
1508-75-4

>  <URL> (357)
http://www.selleckchem.com/products/tropicamide.html

$$$$
Pranoprofen.cdx
csChFnd80/10232009592D

 19 21  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
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  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
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    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    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
  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> (358)
1187

>  <Formula> (358)
C15H13NO3

>  <MolWeight> (358)
255.26862

>  <Cat> (358)
S1960

>  <Name> (358)
Pranoprofen

>  <Synonyms> (358)
N/A

>  <Target> (358)
COX

>  <Form> (358)
Free Base

>  <CAS> (358)
52549-17-4

>  <URL> (358)
http://www.selleckchem.com/products/pranoprofen.html

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/10232009592D

 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
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   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
   16.2042    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2042    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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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   13.7835    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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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
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 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
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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 23  1  0  0  0  0
M  END
>  <Mol_ID> (359)
1191

>  <Formula> (359)
C26H28Cl2F2N2

>  <MolWeight> (359)
477.4167264

>  <Cat> (359)
S2030

>  <Name> (359)
Flunarizine 2HCl

>  <Synonyms> (359)
N/A

>  <Target> (359)
Calcium Channel

>  <Form> (359)
2HCl

>  <CAS> (359)
30484-77-6

>  <URL> (359)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

$$$$
Rebamipide.cdx
csChFnd80/10232009592D

 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
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    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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  4  7  1  0  0  0  0
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  5 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
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
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 19 15  1  0  0  0  0
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  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  1  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (360)
1193

>  <Formula> (360)
C19H15ClN2O4

>  <MolWeight> (360)
370.7864

>  <Cat> (360)
S2032

>  <Name> (360)
Rebamipide

>  <Synonyms> (360)
N/A

>  <Target> (360)
Others

>  <Form> (360)
Free Base

>  <CAS> (360)
90098-04-7

>  <URL> (360)
http://www.selleckchem.com/products/rebamipide.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/10232009592D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  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
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 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 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (361)
1195

>  <Formula> (361)
C24H36O5

>  <MolWeight> (361)
404.53964

>  <Cat> (361)
S2061

>  <Name> (361)
Lovastatin (Mevacor)

>  <Synonyms> (361)
N/A

>  <Target> (361)
HMG-CoA Reductase

>  <Form> (361)
Free Base

>  <CAS> (361)
75330-75-5

>  <URL> (361)
http://www.selleckchem.com/products/lovastatin-mevacor.html

$$$$
Lafutidine.cdx
csChFnd80/10232009592D

 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
   14.3064    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858    1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    4.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    4.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    2.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9368    2.2528    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
    0.7000    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
  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
  2 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  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  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> (362)
1198

>  <Formula> (362)
C22H29N3O4S

>  <MolWeight> (362)
431.54836

>  <Cat> (362)
S2065

>  <Name> (362)
Lafutidine

>  <Synonyms> (362)
N/A

>  <Target> (362)
Histamine Receptor

>  <Form> (362)
Free Base

>  <CAS> (362)
118288-08-7

>  <URL> (362)
http://www.selleckchem.com/products/lafutidine.html

$$$$
Moxonidine.cdx
csChFnd80/10232009592D

 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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    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
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  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (363)
1199

>  <Formula> (363)
C9H12ClN5O

>  <MolWeight> (363)
241.67748

>  <Cat> (363)
S2066

>  <Name> (363)
Moxonidine

>  <Synonyms> (363)
N/A

>  <Target> (363)
Others

>  <Form> (363)
Free Base

>  <CAS> (363)
75438-57-2

>  <URL> (363)
http://www.selleckchem.com/products/moxonidine.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/10232009592D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  2  0  0  0  0
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 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (364)
1202

>  <Formula> (364)
C18H20ClN3O3S

>  <MolWeight> (364)
393.8877

>  <Cat> (364)
S2075

>  <Name> (364)
Rosiglitazone HCl

>  <Synonyms> (364)
N/A

>  <Target> (364)
PPAR

>  <Form> (364)
HCl

>  <CAS> (364)
302543-62-0

>  <URL> (364)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/10232009592D

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   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (365)
1203

>  <Formula> (365)
C66H68CaF2N4O10

>  <MolWeight> (365)
1155.3417264

>  <Cat> (365)
S2077

>  <Name> (365)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (365)
N/A

>  <Target> (365)
HMG-CoA Reductase

>  <Form> (365)
Calcium 

>  <CAS> (365)
134523-03-8

>  <URL> (365)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Famotidine.cdx
csChFnd80/10232009592D

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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (366)
1204

>  <Formula> (366)
C8H15N7O2S3

>  <MolWeight> (366)
337.4454

>  <Cat> (366)
S2078

>  <Name> (366)
Famotidine (Pepcid)

>  <Synonyms> (366)
N/A

>  <Target> (366)
Histamine Receptor

>  <Form> (366)
Free Base

>  <CAS> (366)
76824-35-6

>  <URL> (366)
http://www.selleckchem.com/products/famotidine-pepcid.html

$$$$
Cleviprex.cdx
csChFnd80/10232009592D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0792    6.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0792    7.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6500    7.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6500    6.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4428    5.5943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4412    8.3904    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
  4 10  2  0  0  0  0
  9 11  2  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 15  1  0  0  0  0
 15  9  1  0  0  0  0
 13 16  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
 11 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 21  2  0  0  0  0
 19 22  2  0  0  0  0
 15 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
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (367)
1206

>  <Formula> (367)
C21H23Cl2NO6

>  <MolWeight> (367)
456.31642

>  <Cat> (367)
S2080

>  <Name> (367)
Clevidipine Butyrate

>  <Synonyms> (367)
N/A

>  <Target> (367)
Calcium Channel

>  <Form> (367)
Free Base

>  <CAS> (367)
167221-71-8

>  <URL> (367)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/10232009592D

 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
    1.2082    4.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2082    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (368)
1207

>  <Formula> (368)
C20H26ClNO2

>  <MolWeight> (368)
347.87894

>  <Cat> (368)
S2082

>  <Name> (368)
Adiphenine HCl

>  <Synonyms> (368)
N/A

>  <Target> (368)
AChR

>  <Form> (368)
HCl

>  <CAS> (368)
50-42-0

>  <URL> (368)
http://www.selleckchem.com/products/adiphenine-hcl.html

$$$$
Rivastigmine tartrate.cdx
csChFnd80/10232009592D

 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> (369)
1208

>  <Formula> (369)
C18H28N2O8

>  <MolWeight> (369)
400.42352

>  <Cat> (369)
S2087

>  <Name> (369)
Rivastigmine tartrate (Exelon)

>  <Synonyms> (369)
N/A

>  <Target> (369)
AChR

>  <Form> (369)
Tartrate

>  <CAS> (369)
129101-54-8

>  <URL> (369)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/10232009592D

 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> (370)
1209

>  <Formula> (370)
C13H17ClN2

>  <MolWeight> (370)
236.74048

>  <Cat> (370)
S2090

>  <Name> (370)
Dexmedetomidine HCl (Precedex)

>  <Synonyms> (370)
N/A

>  <Target> (370)
Androgen Receptor

>  <Form> (370)
HCl

>  <CAS> (370)
145108-58-3

>  <URL> (370)
http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Bexarotene.cdx
csChFnd80/10232009592D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    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
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (371)
1211

>  <Formula> (371)
C24H28O2

>  <MolWeight> (371)
348.47792

>  <Cat> (371)
S2098

>  <Name> (371)
Bexarotene

>  <Synonyms> (371)
N/A

>  <Target> (371)
Retinoid Receptor

>  <Form> (371)
Free Base

>  <CAS> (371)
153559-49-0

>  <URL> (371)
http://www.selleckchem.com/products/bexarotene.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/10232009592D

 18 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
    3.7564    0.2674    0.0000 C   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  1  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    1.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (372)
1214

>  <Formula> (372)
C13H17NO3S

>  <MolWeight> (372)
267.34398

>  <Cat> (372)
S2102

>  <Name> (372)
Rasagiline mesylate

>  <Synonyms> (372)
N/A

>  <Target> (372)
MAO

>  <Form> (372)
Mesylate

>  <CAS> (372)
161735-79-1

>  <URL> (372)
http://www.selleckchem.com/products/rasagiline-mesylate.html

$$$$
Flunixin meglumine.cdx
csChFnd80/10232009592D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    9.1933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   10.5933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   11.1057    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (373)
1215

>  <Formula> (373)
C21H28F3N3O7

>  <MolWeight> (373)
491.4581296

>  <Cat> (373)
S2108

>  <Name> (373)
Flunixin meglumin

>  <Synonyms> (373)
N/A

>  <Target> (373)
COX

>  <Form> (373)
Meglumin

>  <CAS> (373)
42461-84-7

>  <URL> (373)
http://www.selleckchem.com/products/flunixin-meglumin.html

$$$$

csChFnd80/10232009592D

 60 59  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.8979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244   10.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7473    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1722    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1100    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9688    8.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1812    7.7458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8812    8.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4812    6.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3936    7.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6061    7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8185    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0309    7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0309    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8185    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6061    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434    9.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.4558    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6682    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8807    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434   11.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0931    9.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3055    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5180    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.7304   11.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0931   11.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3055   11.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
  6 11  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
 12 16  1  0  0  0  0
 18 19  1  0  0  0  0
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 23 24  1  0  0  0  0
 17 18  1  0  0  0  0
 25 26  1  0  0  0  0
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 15 17  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
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 41 42  2  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 40 45  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 46 50  1  0  0  0  0
 52 53  1  0  0  0  0
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 54 55  1  0  0  0  0
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 51 52  1  0  0  0  0
 59 60  1  0  0  0  0
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 49 51  1  0  0  0  0
 43 46  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (374)
1218

>  <Formula> (374)
C44H76N4O10S2

>  <MolWeight> (374)
885.22504

>  <Cat> (374)
S2118

>  <Name> (374)
Ibutilide fumarate

>  <Synonyms> (374)
N/A

>  <Target> (374)
Sodium Channel

>  <Form> (374)
Fumarate

>  <CAS> (374)
122647-32-9

>  <URL> (374)
http://www.selleckchem.com/products/ibutilide-fumarate.html

$$$$
Levosimendan.cdx
csChFnd80/10232009592D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    1.4000    2.4249    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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 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
 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  2  0  0  0  0
 17 20  2  0  0  0  0
 15 21  1  6  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (375)
1221

>  <Formula> (375)
C14H12N6O

>  <MolWeight> (375)
280.28468

>  <Cat> (375)
S2446

>  <Name> (375)
Levosimendan

>  <Synonyms> (375)
N/A

>  <Target> (375)
Calcium Channel

>  <Form> (375)
Free Base

>  <CAS> (375)
141505-33-1

>  <URL> (375)
http://www.selleckchem.com/products/levosimendan.html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/10232009592D

 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
   10.8951    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  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
 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 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (376)
1223

>  <Formula> (376)
C18H23Cl2NO

>  <MolWeight> (376)
340.28732

>  <Cat> (376)
S2499

>  <Name> (376)
Phenoxybenzamine HCl

>  <Synonyms> (376)
N/A

>  <Target> (376)
Androgen Receptor

>  <Form> (376)
HCl

>  <CAS> (376)
63-92-3

>  <URL> (376)
http://www.selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Propafenone.cdx
csChFnd80/10232009592D

 25 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  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
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6826    0.7000    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
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.8927    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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
 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
 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
M  END
>  <Mol_ID> (377)
1224

>  <Formula> (377)
C21H27NO3

>  <MolWeight> (377)
341.44398

>  <Cat> (377)
S2500

>  <Name> (377)
Propafenone HCl

>  <Synonyms> (377)
Rythmol SR, Rytmonorm

>  <Target> (377)
Sodium Channel

>  <Form> (377)
Hydrochloride

>  <CAS> (377)
34183-22-7

>  <URL> (377)
http://www.selleckchem.com/products/Propafenone(Rytmonorm).html

$$$$
Tenoxicam.cdx
csChFnd80/10232009592D

 22 24  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 N   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    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.7451    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  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
>  <Mol_ID> (378)
1226

>  <Formula> (378)
C13H11N3O4S2

>  <MolWeight> (378)
337.37414

>  <Cat> (378)
S2512

>  <Name> (378)
Tenoxicam(Mobiflex)

>  <Synonyms> (378)
Mobiflex

>  <Target> (378)
COX

>  <Form> (378)
Free Base

>  <CAS> (378)
59804-37-4

>  <URL> (378)
http://www.selleckchem.com/products/Tenoxicam(Mobiflex).html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/10232009592D

 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
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    4.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4929    3.0990    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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 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 14  2  0  0  0  0
M  END
>  <Mol_ID> (379)
1228

>  <Formula> (379)
C16H25ClN2

>  <MolWeight> (379)
280.8361

>  <Cat> (379)
S2576

>  <Name> (379)
Xylometazoline HCl

>  <Synonyms> (379)
N/A

>  <Target> (379)
Adrenergic Receptor

>  <Form> (379)
HCl

>  <CAS> (379)
1218-35-5

>  <URL> (379)
http://www.selleckchem.com/products/xylometazoline-hcl.html

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/10232009592D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4291    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6073    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
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.9073    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    5.6073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4291    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    9.8097    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
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  4 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
 14 20  1  0  0  0  0
  6 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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  8  9  3  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (380)
1229

>  <Formula> (380)
C19H19N3O6

>  <MolWeight> (380)
385.37066

>  <Cat> (380)
S2721

>  <Name> (380)
Nilvadipine (ARC029)

>  <Synonyms> (380)
N/A

>  <Target> (380)
Calcium Channel

>  <Form> (380)
Free Base

>  <CAS> (380)
75530-68-6

>  <URL> (380)
http://www.selleckchem.com/products/nilvadipine-arc029.html

$$$$
Zaltoprofen.cdx
csChFnd80/10232009592D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.8452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    5.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    1.4702    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.6731    2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872    3.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0643    2.8315    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
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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  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
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 15  9  1  0  0  0  0
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 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (381)
1232

>  <Formula> (381)
C17H14O3S

>  <MolWeight> (381)
298.35626

>  <Cat> (381)
S3008

>  <Name> (381)
Zaltoprofen

>  <Synonyms> (381)
N/A

>  <Target> (381)
COX

>  <Form> (381)
Free Base

>  <CAS> (381)
74711-43-6

>  <URL> (381)
http://www.selleckchem.com/products/zaltoprofen.html

$$$$
aspirin.cdx
csChFnd80/10232009592D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5 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
M  END
>  <Mol_ID> (382)
1235

>  <Formula> (382)
C9H8O4

>  <MolWeight> (382)
180.15742

>  <Cat> (382)
S3017

>  <Name> (382)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (382)
N/A

>  <Target> (382)
COX

>  <Form> (382)
Free Base

>  <CAS> (382)
50-78-2

>  <URL> (382)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Niflumic acid.cdx
csChFnd80/10232009592D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6124    2.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (383)
1236

>  <Formula> (383)
C13H9F3N2O2

>  <MolWeight> (383)
282.2179696

>  <Cat> (383)
S3018

>  <Name> (383)
Niflumic acid

>  <Synonyms> (383)
N/A

>  <Target> (383)
GABA Receptor

>  <Form> (383)
Free Base

>  <CAS> (383)
4394-00-7

>  <URL> (383)
http://www.selleckchem.com/products/niflumic-acid.html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/10232009592D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5098    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
    8.4955    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    5.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  1  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
  5 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
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (384)
1239

>  <Formula> (384)
C16H27ClN2O3

>  <MolWeight> (384)
330.85018

>  <Cat> (384)
S1828

>  <Name> (384)
Proparacaine HCl

>  <Synonyms> (384)
N/A

>  <Target> (384)
Sodium Channel

>  <Form> (384)
Hydrochloride

>  <CAS> (384)
1452000

>  <URL> (384)
http://www.selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/10232009592D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    8.2003    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
    7.2620    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 N   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
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   12.1033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.3879    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
  3  5  2  0  0  0  0
  3  6  2  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 11  2  0  0  0  0
 11  4  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
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 27 28  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (385)
1240

>  <Formula> (385)
C18H14N4O5S

>  <MolWeight> (385)
398.39256

>  <Cat> (385)
S1576

>  <Name> (385)
Sulfasalazine (Azulfidine)

>  <Synonyms> (385)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (385)
COX,NF-¦ÊB

>  <Form> (385)
Free Base

>  <CAS> (385)
599-79-1

>  <URL> (385)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/10232009592D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   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
    1.2124    0.7000    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
    2.4249    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
    3.7564    0.9674    0.0000 S   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
    3.7564    3.2326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  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 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (386)
1245

>  <Formula> (386)
C16H19BrN2OS

>  <MolWeight> (386)
367.30386

>  <Cat> (386)
S2929

>  <Name> (386)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (386)
N/A

>  <Target> (386)
p53

>  <Form> (386)
HBr

>  <CAS> (386)
63208-82-2

>  <URL> (386)
http://www.selleckchem.com/products/pifithrin-alpha.html

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/10232009592D

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   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
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   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
   10.0302    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8970    4.5361    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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 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
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 15 11  1  0  0  0  0
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 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 29 24  1  0  0  0  0
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 30 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
 14 35  1  6  0  0  0
 15 36  1  6  0  0  0
M  END
>  <Mol_ID> (387)
1247

>  <Formula> (387)
C23H30ClN7O6

>  <MolWeight> (387)
535.9806

>  <Cat> (387)
S2153

>  <Name> (387)
CGS 21680 HCl

>  <Synonyms> (387)
N/A

>  <Target> (387)
5-alpha Reductase

>  <Form> (387)
Hydrochloride

>  <CAS> (387)
124431-80-7

>  <URL> (387)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

$$$$
Epiandrosterone.cdx
csChFnd80/10232009592D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  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
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 12 21  1  1  0  0  0
  4 22  1  6  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  2  0  0  0  0
M  END
>  <Mol_ID> (388)
1248

>  <Formula> (388)
C19H30O2

>  <MolWeight> (388)
290.4403

>  <Cat> (388)
S2832

>  <Name> (388)
Epiandrosterone (3¦Â-androsterone)

>  <Synonyms> (388)
N/A

>  <Target> (388)
Estrogen/progestogen Receptor

>  <Form> (388)
Free Base

>  <CAS> (388)
481-29-8

>  <URL> (388)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

$$$$
Arecoline hydrobromide.cdx
csChFnd80/10232009592D

 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
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (389)
1254

>  <Formula> (389)
C8H14BrNO2

>  <MolWeight> (389)
236.10626

>  <Cat> (389)
S2614

>  <Name> (389)
Arecoline HBr

>  <Synonyms> (389)
N/A

>  <Target> (389)
AChR

>  <Form> (389)
HBr

>  <CAS> (389)
300-08-3 

>  <URL> (389)
http://www.selleckchem.com/products/arecoline.html

$$$$
Pergolide mesylate salt.cdx
csChFnd80/10232009592D

 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
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    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
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    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
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    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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  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
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  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
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 15 16  1  0  0  0  0
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 18 20  1  0  0  0  0
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 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> (390)
1258

>  <Formula> (390)
C20H30N2O3S2

>  <MolWeight> (390)
410.5938

>  <Cat> (390)
S4000

>  <Name> (390)
Pergolide mesylate

>  <Synonyms> (390)
N/A

>  <Target> (390)
Dopamine Receptor

>  <Form> (390)
Mesylate

>  <CAS> (390)
66104-23-2

>  <URL> (390)
http://www.selleckchem.com/products/Pergolide-mesylate.html

$$$$
SL327.cdx
csChFnd80/10232009592D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 20 23  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (391)
1265

>  <Formula> (391)
C16H12F3N3S

>  <MolWeight> (391)
335.3467896

>  <Cat> (391)
S1066

>  <Name> (391)
SL327

>  <Synonyms> (391)
N/A

>  <Target> (391)
MEK

>  <Form> (391)
Free Base

>  <CAS> (391)
305350-87-2

>  <URL> (391)
http://www.selleckchem.com/products/SL327.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/10232009592D

 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
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  8 12  1  0  0  0  0
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 12 14  1  0  0  0  0
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 13 16  1  0  0  0  0
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 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> (392)
1266

>  <Formula> (392)
C18H29ClN2O4

>  <MolWeight> (392)
372.88686

>  <Cat> (392)
S4010

>  <Name> (392)
Acebutolol HCl

>  <Synonyms> (392)
N/A

>  <Target> (392)
Adrenergic Receptor

>  <Form> (392)
Hydrochloride

>  <CAS> (392)
34381-68-5

>  <URL> (392)
http://www.selleckchem.com/products/acebutolol-hcl.html

$$$$
Ampiroxicam.cdx
csChFnd80/10232009592D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2715    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4834    5.9557    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2723    1.0764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9083    7.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1207    8.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332    7.3560    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
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  2  5  2  0  0  0  0
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  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
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  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
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 10 18  2  0  0  0  0
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 11 20  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
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 22 26  2  0  0  0  0
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 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (393)
1267

>  <Formula> (393)
C20H21N3O7S

>  <MolWeight> (393)
447.46164

>  <Cat> (393)
S4011

>  <Name> (393)
Ampiroxicam

>  <Synonyms> (393)
N/A

>  <Target> (393)
COX

>  <Form> (393)
Free Base

>  <CAS> (393)
99464-64-9

>  <URL> (393)
http://www.selleckchem.com/products/ampiroxicam.html

$$$$
Mirabegron.cdx
csChFnd80/10232009592D

 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
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   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    0.0000    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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  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
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  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
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 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (394)
1269

>  <Formula> (394)
C21H24N4O2S

>  <MolWeight> (394)
396.50586

>  <Cat> (394)
S4009

>  <Name> (394)
Mirabegron (YM178)

>  <Synonyms> (394)
N/A

>  <Target> (394)
Adrenergic Receptor

>  <Form> (394)
Free Base

>  <CAS> (394)
223673-61-8

>  <URL> (394)
http://www.selleckchem.com/products/mirabegron-ym178.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/10232009592D

 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
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    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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
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  1  4  1  6  0  0  0
M  END
>  <Mol_ID> (395)
1271

>  <Formula> (395)
C17H23NO3

>  <MolWeight> (395)
289.36942

>  <Cat> (395)
S4014

>  <Name> (395)
Hyoscyamine (Daturine)

>  <Synonyms> (395)
N/A

>  <Target> (395)
AChR

>  <Form> (395)
Free Base

>  <CAS> (395)
101-31-5

>  <URL> (395)
http://www.selleckchem.com/products/hyoscyamine-daturine.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/10232009592D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    2.4122    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  5  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 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> (396)
1273

>  <Formula> (396)
C13H19NO4S

>  <MolWeight> (396)
285.35926

>  <Cat> (396)
S4022

>  <Name> (396)
Probenecid (Benemid) 

>  <Synonyms> (396)
Probalan

>  <Target> (396)
TRPV

>  <Form> (396)
Free Base

>  <CAS> (396)
57-66-9

>  <URL> (396)
http://www.selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/10232009592D

 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
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    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
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 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (397)
1274

>  <Formula> (397)
C13H21ClN2O2

>  <MolWeight> (397)
272.77104

>  <Cat> (397)
S4023

>  <Name> (397)
Procaine (Novocaine) HCl

>  <Synonyms> (397)
N/A

>  <Target> (397)
Sodium Channel

>  <Form> (397)
HCl

>  <CAS> (397)
18756

>  <URL> (397)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
sennoside A.cdx
csChFnd80/10232009592D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6437   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8581    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (398)
1275

>  <Formula> (398)
C42H38O20

>  <MolWeight> (398)
862.73912

>  <Cat> (398)
S4033

>  <Name> (398)
Sennoside A

>  <Synonyms> (398)
N/A

>  <Target> (398)
Others

>  <Form> (398)
Free Base

>  <CAS> (398)
81-27-6

>  <URL> (398)
http://www.selleckchem.com/products/sennoside-a.html

$$$$
Tolcapone.cdx
csChFnd80/10232009592D

 20 21  0  0  0  0  0  0  0  0999 V2000
    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
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   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (399)
1278

>  <Formula> (399)
C14H11NO5

>  <MolWeight> (399)
273.24084

>  <Cat> (399)
S4021

>  <Name> (399)
Tolcapone

>  <Synonyms> (399)
N/A

>  <Target> (399)
Transferase

>  <Form> (399)
Free Base

>  <CAS> (399)
134308-13-7

>  <URL> (399)
http://www.selleckchem.com/products/tolcapone.html

$$$$
QNZ.cdx
csChFnd80/10232009592D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (400)
1281

>  <Formula> (400)
C22H20N4O

>  <MolWeight> (400)
356.4204

>  <Cat> (400)
S4902

>  <Name> (400)
QNZ (EVP4593)

>  <Synonyms> (400)
N/A

>  <Target> (400)
NF-¦ÊB

>  <Form> (400)
Free Base

>  <CAS> (400)
545380-34-5

>  <URL> (400)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
JZL184.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (401)
1284

>  <Formula> (401)
C27H24N2O9

>  <MolWeight> (401)
520.48746

>  <Cat> (401)
S4904

>  <Name> (401)
JZL184

>  <Synonyms> (401)
N/A

>  <Target> (401)
Lipase

>  <Form> (401)
Free Base

>  <CAS> (401)
1101854-58-3

>  <URL> (401)
http://www.selleckchem.com/products/jzl184.html

$$$$
Nabumetone.cdx
csChFnd80/10232009592D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    3.6373    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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M  END
>  <Mol_ID> (402)
1285

>  <Formula> (402)
C15H16O2

>  <MolWeight> (402)
228.28634

>  <Cat> (402)
S4051

>  <Name> (402)
Nabumetone

>  <Synonyms> (402)
Arthaxan, Relafen

>  <Target> (402)
COX

>  <Form> (402)
Free Base

>  <CAS> (402)
42924-53-8

>  <URL> (402)
http://www.selleckchem.com/products/nabumetone.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/10232009592D

 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
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M  END
>  <Mol_ID> (403)
1286

>  <Formula> (403)
C17H18Cl3N

>  <MolWeight> (403)
342.69052

>  <Cat> (403)
S4053

>  <Name> (403)
Sertraline HCl

>  <Synonyms> (403)
N/A

>  <Target> (403)
5-HT Receptor

>  <Form> (403)
HCl

>  <CAS> (403)
79559-97-0

>  <URL> (403)
http://www.selleckchem.com/products/sertraline-hcl.html

$$$$
ropivacaine hydrochloride.cdx
csChFnd80/10232009592D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    3.6331    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (404)
1290

>  <Formula> (404)
C17H27ClN2O

>  <MolWeight> (404)
310.86208

>  <Cat> (404)
S4058

>  <Name> (404)
Ropivacaine HCl

>  <Synonyms> (404)
N/A

>  <Target> (404)
Sodium Channel

>  <Form> (404)
HCl

>  <CAS> (404)
98717-15-8

>  <URL> (404)
http://www.selleckchem.com/products/ropivacaine-hcl.html

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/10232009592D

 16 17  0  0  0  0  0  0  0  0999 V2000
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    6.2971    2.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (405)
1295

>  <Formula> (405)
C13H17ClN2

>  <MolWeight> (405)
236.74048

>  <Cat> (405)
S4043

>  <Name> (405)
Tetrahydrozoline HCl

>  <Synonyms> (405)
N/A

>  <Target> (405)
Adrenergic Receptor

>  <Form> (405)
hydrochloride

>  <CAS> (405)
522-48-5

>  <URL> (405)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

$$$$
Dibucaine HCL.cdx
csChFnd80/10232009592D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4324    5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8572    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    2.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7221    2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    7.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069    5.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    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  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  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
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 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
M  END
>  <Mol_ID> (406)
1297

>  <Formula> (406)
C20H30ClN3O2

>  <MolWeight> (406)
379.9241

>  <Cat> (406)
S4038

>  <Name> (406)
Dibucaine (Cinchocaine) HCl

>  <Synonyms> (406)
N/A

>  <Target> (406)
Sodium Channel

>  <Form> (406)
hydrochloride

>  <CAS> (406)
22616

>  <URL> (406)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/10232009592D

 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
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   10.0286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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> (407)
1298

>  <Formula> (407)
C21H27NO4S

>  <MolWeight> (407)
389.50838

>  <Cat> (407)
S4034

>  <Name> (407)
Diphemanil Methylsulfate

>  <Synonyms> (407)
N/A

>  <Target> (407)
AChR

>  <Form> (407)
Methylsulfate

>  <CAS> (407)
62-97-5

>  <URL> (407)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

$$$$
Doxapram HCl.cdx
csChFnd80/10232009592D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.2658    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.4960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1963    3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7366    5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114    7.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693    6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230    7.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    8.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.5313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    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
  7  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
 13  3  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 17  1  0  0  0  0
 16 11  1  0  0  0  0
 22 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 26 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 28 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (408)
1299

>  <Formula> (408)
C24H33ClN2O3

>  <MolWeight> (408)
432.98342

>  <Cat> (408)
S4037

>  <Name> (408)
Doxapram HCl

>  <Synonyms> (408)
N/A

>  <Target> (408)
Potassium Channel

>  <Form> (408)
HCl

>  <CAS> (408)
7081-53-0

>  <URL> (408)
http://www.selleckchem.com/products/doxapram-hcl.html

$$$$
Desvenlafaxine.cdx
csChFnd80/10232009592D

 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
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    4.8537    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6532    4.8714    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
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 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> (409)
1301

>  <Formula> (409)
C16H25NO2

>  <MolWeight> (409)
263.3752

>  <Cat> (409)
S4113

>  <Name> (409)
Desvenlafaxine

>  <Synonyms> (409)
O-desmethylvenlafaxine

>  <Target> (409)
5-HT Receptor

>  <Form> (409)
Free Base

>  <CAS> (409)
93413-62-8

>  <URL> (409)
http://www.selleckchem.com/products/desvenlafaxine.html

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/10232009592D

 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
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 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> (410)
1302

>  <Formula> (410)
C20H31NO6

>  <MolWeight> (410)
381.46324

>  <Cat> (410)
S4112

>  <Name> (410)
Desvenlafaxine Succinate

>  <Synonyms> (410)
N/A

>  <Target> (410)
5-HT Receptor

>  <Form> (410)
Succinate

>  <CAS> (410)
386750-22-7

>  <URL> (410)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

$$$$

csChFnd80/10232009592D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    9.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (411)
1306

>  <Formula> (411)
C16H14N2O3S

>  <MolWeight> (411)
314.35896

>  <Cat> (411)
S4049

>  <Name> (411)
Valdecoxib

>  <Synonyms> (411)
SC-65872, YM-974

>  <Target> (411)
COX

>  <Form> (411)
Free Base

>  <CAS> (411)
181695-72-7

>  <URL> (411)
http://www.selleckchem.com/products/valdecoxib.html

$$$$
Decamethonium bromide.cdx
csChFnd80/10232009592D

 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> (412)
1309

>  <Formula> (412)
C16H38Br2N2

>  <MolWeight> (412)
418.29432

>  <Cat> (412)
S4072

>  <Name> (412)
Decamethonium Bromide

>  <Synonyms> (412)
Syncurine

>  <Target> (412)
AChR

>  <Form> (412)
Bromide

>  <CAS> (412)
541-22-0

>  <URL> (412)
http://www.selleckchem.com/products/decamethonium-bromide.html

$$$$
Mefenamic acid.cdx
csChFnd80/10232009592D

 18 19  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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    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
    2.4249    4.9000    0.0000 O   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
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8497    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
    6.0622    4.2000    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
 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
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (413)
1313

>  <Formula> (413)
C15H15NO2

>  <MolWeight> (413)
241.2851

>  <Cat> (413)
S4078

>  <Name> (413)
Mefenamic Acid

>  <Synonyms> (413)
N/A

>  <Target> (413)
COX

>  <Form> (413)
Free Base

>  <CAS> (413)
61-68-7

>  <URL> (413)
http://www.selleckchem.com/products/mefenamic-acid.html

$$$$
Escitalopram oxalate.cdx
csChFnd80/10232009592D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.9597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    7.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    7.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    5.8026    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4445    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5560    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1548    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5500    5.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   11.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   13.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350   11.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    9.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   11.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (414)
1318

>  <Formula> (414)
C22H23FN2O5

>  <MolWeight> (414)
414.4268232

>  <Cat> (414)
S4064

>  <Name> (414)
Escitalopram Oxalate

>  <Synonyms> (414)
S-(+)-Citalopram Oxalate

>  <Target> (414)
5-HT Receptor

>  <Form> (414)
Oxalate

>  <CAS> (414)
219861-08-2

>  <URL> (414)
http://www.selleckchem.com/products/escitalopram-oxalate.html

$$$$
Guanabenz acetate.cdx
csChFnd80/10232009592D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (415)
1319

>  <Formula> (415)
C10H12Cl2N4O2

>  <MolWeight> (415)
291.13388

>  <Cat> (415)
S4065

>  <Name> (415)
Guanabenz (WY-8678) Acetate

>  <Synonyms> (415)
N/A

>  <Target> (415)
Adrenergic Receptor

>  <Form> (415)
Acetate

>  <CAS> (415)
23256-50-0

>  <URL> (415)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

$$$$
Ticagrelor.cdx
csChFnd80/10232009592D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.4255    7.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    7.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    5.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193    8.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5112    6.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    5.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    3.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9582   10.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5603    5.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164    8.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    3.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1707   10.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   10.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    3.6967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719   10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2457   12.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900   10.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9222    8.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799    9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  1  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
  9  7  2  0  0  0  0
 14  8  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  1  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 11 18  1  6  0  0  0
 13 11  1  0  0  0  0
 17 12  1  0  0  0  0
 12 26  1  6  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 17 27  1  6  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 29  1  1  0  0  0
 21 20  1  0  0  0  0
 28 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 30 22  1  0  0  0  0
 25 23  2  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (416)
1322

>  <Formula> (416)
C23H28F2N6O4S

>  <MolWeight> (416)
522.5680264

>  <Cat> (416)
S4079

>  <Name> (416)
Ticagrelor

>  <Synonyms> (416)
AZD6140

>  <Target> (416)
P2 Receptor

>  <Form> (416)
Free Base

>  <CAS> (416)
274693-27-5

>  <URL> (416)
http://www.selleckchem.com/products/ticagrelor.html

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/10232009592D

 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
    1.3095    1.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7039    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.9164    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  6  0  0  0
  9 13  1  6  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 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> (417)
1325

>  <Formula> (417)
C17H24BrNO3

>  <MolWeight> (417)
370.28136

>  <Cat> (417)
S4024

>  <Name> (417)
Homatropine Methylbromide

>  <Synonyms> (417)
N/A

>  <Target> (417)
AChR

>  <Form> (417)
quaternary-N bromide salt

>  <CAS> (417)
80-49-9

>  <URL> (417)
http://www.selleckchem.com/products/homatropine-methylbromide.html

$$$$
Homatropine bromide.cdx
csChFnd80/10232009592D

 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> (418)
1326

>  <Formula> (418)
C16H22BrNO3

>  <MolWeight> (418)
356.25478

>  <Cat> (418)
S4025

>  <Name> (418)
Homatropine Bromide

>  <Synonyms> (418)
N/A

>  <Target> (418)
AChR

>  <Form> (418)
quaternary-N bromide salt

>  <CAS> (418)
51-56-9

>  <URL> (418)
http://www.selleckchem.com/products/homatropine-bromide.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/10232009592D

 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> (419)
1327

>  <Formula> (419)
C21H29Cl3N2O2

>  <MolWeight> (419)
447.82616

>  <Cat> (419)
S4026

>  <Name> (419)
Hydroxyzine 2HCl

>  <Synonyms> (419)
N/A

>  <Target> (419)
Histamine Receptor

>  <Form> (419)
dihydrochloride

>  <CAS> (419)
2192-20-3

>  <URL> (419)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Aclidinium bromide.cdx
csChFnd80/10232009592D

 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> (420)
1328

>  <Formula> (420)
C26H30BrNO4S2

>  <MolWeight> (420)
564.5547

>  <Cat> (420)
S4031

>  <Name> (420)
Aclidinium Bromide

>  <Synonyms> (420)
N/A

>  <Target> (420)
AChR

>  <Form> (420)
quaternary-N bromide salt

>  <CAS> (420)
320345-99-1

>  <URL> (420)
http://www.selleckchem.com/products/aclidinium-bromide.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/10232009592D

 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> (421)
1330

>  <Formula> (421)
C5H11Cl2N3

>  <MolWeight> (421)
184.06694

>  <Cat> (421)
S4118

>  <Name> (421)
Histamine 2HCl

>  <Synonyms> (421)
N/A

>  <Target> (421)
Histamine Receptor

>  <Form> (421)
Dihydrochloride

>  <CAS> (421)
56-92-8

>  <URL> (421)
https://www.selleckchem.com/products/histamine-2hcl.html

$$$$
Levodropropizine.cdx
csChFnd80/10232009592D

 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> (422)
1331

>  <Formula> (422)
C13H20N2O2

>  <MolWeight> (422)
236.3101

>  <Cat> (422)
S4131

>  <Name> (422)
Levodropropizine

>  <Synonyms> (422)
N/A

>  <Target> (422)
Histamine Receptor

>  <Form> (422)
Free Base

>  <CAS> (422)
99291-25-5

>  <URL> (422)
https://www.selleckchem.com/products/levodropropizine.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/10232009592D

 13 13  0  0  0  0  0  0  0  0999 V2000
    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
    2.4249    2.1000    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
    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 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
    8.4870    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
    0.0000    0.7000    0.0000 Na  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
  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
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (423)
1333

>  <Formula> (423)
C10H11NaO2

>  <MolWeight> (423)
186.18291

>  <Cat> (423)
S4125

>  <Name> (423)
Sodium Phenylbutyrate

>  <Synonyms> (423)
N/A

>  <Target> (423)
HDAC

>  <Form> (423)
Sodium Salt

>  <CAS> (423)
1716-12-7

>  <URL> (423)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Timolol Maleate.cdx
csChFnd80/10232009592D

 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> (424)
1336

>  <Formula> (424)
C17H28N4O7S

>  <MolWeight> (424)
432.49182

>  <Cat> (424)
S4123

>  <Name> (424)
Timolol Maleate

>  <Synonyms> (424)
N/A

>  <Target> (424)
Adrenergic Receptor

>  <Form> (424)
Maleate

>  <CAS> (424)
26921-17-5

>  <URL> (424)
https://www.selleckchem.com/products/timolol-maleate.html

$$$$
Tolazoline HCl.cdx
csChFnd80/10232009592D

 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> (425)
1337

>  <Formula> (425)
C10H13ClN2

>  <MolWeight> (425)
196.67662

>  <Cat> (425)
S4124

>  <Name> (425)
Tolazoline HCl

>  <Synonyms> (425)
N/A

>  <Target> (425)
Adrenergic Receptor

>  <Form> (425)
Hydrochloride

>  <CAS> (425)
59-97-2

>  <URL> (425)
https://www.selleckchem.com/products/tolazoline-hcl.html

$$$$
Cyclizine 2HCl.cdx
csChFnd80/10232009592D

 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> (426)
1341

>  <Formula> (426)
C18H24Cl2N2

>  <MolWeight> (426)
339.30256

>  <Cat> (426)
S4139

>  <Name> (426)
Cyclizine 2HCl

>  <Synonyms> (426)
N/A

>  <Target> (426)
Histamine Receptor

>  <Form> (426)
Hydrochloride

>  <CAS> (426)
5897-18-7

>  <URL> (426)
http://www.selleckchem.com/products/cyclizine-2hcl.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/10232009592D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    7.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    5.6051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7434    5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    5.5989    0.0000 Na  0  3  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
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  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
M  END
>  <Mol_ID> (427)
1344

>  <Formula> (427)
C15H14NNaO4

>  <MolWeight> (427)
295.26573

>  <Cat> (427)
S4149

>  <Name> (427)
Amfenac Sodium (monohydrate)

>  <Synonyms> (427)
N/A

>  <Target> (427)
COX

>  <Form> (427)
Free Base

>  <CAS> (427)
61618-27-7

>  <URL> (427)
http://www.selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/10232009592D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  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
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    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
    6.0538    3.4927    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    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    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
  3  5  1  0  0  0  0
  2  6  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 11  1  0  0  0  0
 11  4  2  0  0  0  0
  9 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
 12 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
M  END
>  <Mol_ID> (428)
1347

>  <Formula> (428)
C15H12ClNO2

>  <MolWeight> (428)
273.71428

>  <Cat> (428)
S4136

>  <Name> (428)
Carprofen

>  <Synonyms> (428)
N/A

>  <Target> (428)
COX

>  <Form> (428)
Free Base

>  <CAS> (428)
53716-49-7

>  <URL> (428)
http://www.selleckchem.com/products/carprofen.html

$$$$
Chlorzoxazone.cdx
csChFnd80/10232009592D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    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  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (429)
1351

>  <Formula> (429)
C7H4ClNO2

>  <MolWeight> (429)
169.56516

>  <Cat> (429)
S4155

>  <Name> (429)
Chlorzoxazone

>  <Synonyms> (429)
N/A

>  <Target> (429)
P450 (e.g. CYP17)

>  <Form> (429)
Free Base

>  <CAS> (429)
95-25-0

>  <URL> (429)
http://www.selleckchem.com/products/chlorzoxazone.html

$$$$
Choline Chloride.cdx
csChFnd80/10232009592D

  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> (430)
1352

>  <Formula> (430)
C5H14ClNO

>  <MolWeight> (430)
139.62376

>  <Cat> (430)
S4171

>  <Name> (430)
Choline Chloride

>  <Synonyms> (430)
N/A

>  <Target> (430)
AChR

>  <Form> (430)
Chloride

>  <CAS> (430)
67-48-1

>  <URL> (430)
http://www.selleckchem.com/products/choline-chloride.html

$$$$
Clorprenaline HCl.cdx
csChFnd80/10232009592D

 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> (431)
1356

>  <Formula> (431)
C11H17Cl2NO

>  <MolWeight> (431)
250.16478

>  <Cat> (431)
S4135

>  <Name> (431)
Clorprenaline HCL

>  <Synonyms> (431)
N/A

>  <Target> (431)
Adrenergic Receptor

>  <Form> (431)
Hydrochloride

>  <CAS> (431)
6933-90-0

>  <URL> (431)
http://www.selleckchem.com/products/clorprenaline-hcl.html

$$$$
Coumarin.cdx
csChFnd80/10232009592D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    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
    1.2124    2.7999    0.0000 C   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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  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  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (432)
1359

>  <Formula> (432)
C9H6O2

>  <MolWeight> (432)
146.14274

>  <Cat> (432)
S4170

>  <Name> (432)
Coumarin

>  <Synonyms> (432)
N/A

>  <Target> (432)
PARP

>  <Form> (432)
Free Base

>  <CAS> (432)
91-64-5

>  <URL> (432)
http://www.selleckchem.com/products/coumarin.html

$$$$
Doxofylline.cdx
csChFnd80/10232009592D

 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> (433)
1363

>  <Formula> (433)
C11H14N4O4

>  <MolWeight> (433)
266.25326

>  <Cat> (433)
S4164

>  <Name> (433)
Doxofylline

>  <Synonyms> (433)
N/A

>  <Target> (433)
PDE

>  <Form> (433)
Free Base

>  <CAS> (433)
69975-86-6

>  <URL> (433)
http://www.selleckchem.com/products/doxofylline.html

$$$$
isovaleramide.cdx
csChFnd80/10232009592D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2167    2.1024    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 N   0  0  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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (434)
1366

>  <Formula> (434)
C5H11NO

>  <MolWeight> (434)
101.14694

>  <Cat> (434)
S4116

>  <Name> (434)
Isovaleramide

>  <Synonyms> (434)
N/A

>  <Target> (434)
Dehydrogenase

>  <Form> (434)
Free Base

>  <CAS> (434)
541-46-8

>  <URL> (434)
http://www.selleckchem.com/products/isovaleramide.html

$$$$
penfluridol.cdx
csChFnd80/10232009592D

 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
   10.5449    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387    4.8794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (435)
1370

>  <Formula> (435)
C28H27ClF5NO

>  <MolWeight> (435)
523.965096

>  <Cat> (435)
S4151

>  <Name> (435)
Penfluridol

>  <Synonyms> (435)
TLP-607

>  <Target> (435)
Dopamine Receptor

>  <Form> (435)
Free Base

>  <CAS> (435)
26864-56-2

>  <URL> (435)
http://www.selleckchem.com/products/penfluridol.html

$$$$
Sasapyrine.cdx
csChFnd80/10232009592D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    8.4870    0.7000    0.0000 C   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
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 O   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
    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
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    2.4249    4.2000    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 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  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
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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
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  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (436)
1372

>  <Formula> (436)
C14H10O5

>  <MolWeight> (436)
258.2262

>  <Cat> (436)
S4188

>  <Name> (436)
Sasapyrine

>  <Synonyms> (436)
N/A

>  <Target> (436)
COX

>  <Form> (436)
Free Base

>  <CAS> (436)
552-94-3

>  <URL> (436)
http://www.selleckchem.com/products/sasapyrine.html

$$$$
Trometamol.cdx
csChFnd80/10232009592D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3124    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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  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (437)
1376

>  <Formula> (437)
C4H11NO3

>  <MolWeight> (437)
121.13504

>  <Cat> (437)
S4176

>  <Name> (437)
Trometamol

>  <Synonyms> (437)
N/A

>  <Target> (437)
COX

>  <Form> (437)
Free Base

>  <CAS> (437)
77-86-1

>  <URL> (437)
http://www.selleckchem.com/products/trometamol.html

$$$$
Bemegride.cdx
csChFnd80/10232009592D

 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
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  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
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  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (438)
1382

>  <Formula> (438)
C8H13NO2

>  <MolWeight> (438)
155.19432

>  <Cat> (438)
S4197

>  <Name> (438)
Bemegride

>  <Synonyms> (438)
N/A

>  <Target> (438)
GABA Receptor

>  <Form> (438)
Free Base

>  <CAS> (438)
64-65-3

>  <URL> (438)
http://www.selleckchem.com/products/bemegride.html

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/10232009592D

 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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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  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
  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
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (439)
1386

>  <Formula> (439)
C23H32O4

>  <MolWeight> (439)
372.49778

>  <Cat> (439)
S4243

>  <Name> (439)
Deoxycorticosterone acetate

>  <Synonyms> (439)
N/A

>  <Target> (439)
Adrenergic Receptor

>  <Form> (439)
Free Base

>  <CAS> (439)
56-47-3

>  <URL> (439)
http://www.selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
Doxylamine succinate.cdx
csChFnd80/10232009592D

 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
    2.4333    6.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457    6.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4262    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2138    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (440)
1389

>  <Formula> (440)
C21H28N2O5

>  <MolWeight> (440)
388.45742

>  <Cat> (440)
S4240

>  <Name> (440)
Doxylamine Succinate

>  <Synonyms> (440)
N/A

>  <Target> (440)
Histamine Receptor

>  <Form> (440)
Succinate

>  <CAS> (440)
562-10-7

>  <URL> (440)
http://www.selleckchem.com/products/doxylamine-succinate.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/10232009592D

 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
    3.6247    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0907    2.9142    0.0000 N   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
   16.9320    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    7.2578    8.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.4094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  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
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 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
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 20 22  1  0  0  0  0
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 25 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
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (441)
1393

>  <Formula> (441)
C26H30ClN3O6

>  <MolWeight> (441)
515.9859

>  <Cat> (441)
S4181

>  <Name> (441)
Nicardipine HCl

>  <Synonyms> (441)
N/A

>  <Target> (441)
Calcium Channel

>  <Form> (441)
Hydrochloride

>  <CAS> (441)
54527-84-3

>  <URL> (441)
http://www.selleckchem.com/products/nicardipine-hcl.html

$$$$
Phenazopyridine hydrochloride.cdx
csChFnd80/10232009592D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    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
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 N   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
    4.8413    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1973    2.1997    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 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
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (442)
1394

>  <Formula> (442)
C11H12ClN5

>  <MolWeight> (442)
249.69948

>  <Cat> (442)
S4235

>  <Name> (442)
Phenazopyridine HCl

>  <Synonyms> (442)
N/A

>  <Target> (442)
Sodium Channel

>  <Form> (442)
Hydrochloride

>  <CAS> (442)
136-40-3

>  <URL> (442)
http://www.selleckchem.com/products/paromomycin-sulfate.html

$$$$
Serotonin hydrochloride.cdx
csChFnd80/10232009592D

 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
    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
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    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
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
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  1 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
M  END
>  <Mol_ID> (443)
1395

>  <Formula> (443)
C10H13ClN2O

>  <MolWeight> (443)
212.67602

>  <Cat> (443)
S4244

>  <Name> (443)
Serotonin HCl

>  <Synonyms> (443)
N/A

>  <Target> (443)
5-HT Receptor

>  <Form> (443)
Hydrochloride

>  <CAS> (443)
153-98-0

>  <URL> (443)
http://www.selleckchem.com/products/serotonin-hcl.html

$$$$
Droperidol.cdx
csChFnd80/10232009592D

 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
    2.4249   12.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793   13.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   14.8163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   13.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   11.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522   10.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    8.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    8.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    9.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   10.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    7.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    6.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6445    5.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6310    6.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    3.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1378    2.9503    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  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (444)
1403

>  <Formula> (444)
C22H22FN3O2

>  <MolWeight> (444)
379.4273832

>  <Cat> (444)
S4096

>  <Name> (444)
Droperidol

>  <Synonyms> (444)
N/A

>  <Target> (444)
Dopamine Receptor

>  <Form> (444)
Free Base

>  <CAS> (444)
548-73-2

>  <URL> (444)
http://www.selleckchem.com/products/droperidol.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/10232009592D

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9058    7.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    6.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    5.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    6.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    7.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7640    7.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3098    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3325    9.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6638   10.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9540   11.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2853   12.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    6.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    4.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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
 10 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
 16 18  1  0  0  0  0
 16 19  2  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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  2  0  0  0  0
  7 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (445)
1404

>  <Formula> (445)
C24H28N2O7S2

>  <MolWeight> (445)
520.61832

>  <Cat> (445)
S4102

>  <Name> (445)
Eprosartan Mesylate

>  <Synonyms> (445)
N/A

>  <Target> (445)
RAAS

>  <Form> (445)
Mesylate

>  <CAS> (445)
144143-96-4 

>  <URL> (445)
http://www.selleckchem.com/products/eprosartan-mesylate.html

$$$$
Esmolol hydrochloride.cdx
csChFnd80/10232009592D

 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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    9.1049    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
    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
    0.0000    2.8000    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
   10.8065    1.4793    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
  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> (446)
1405

>  <Formula> (446)
C16H26ClNO4

>  <MolWeight> (446)
331.83494

>  <Cat> (446)
S4100

>  <Name> (446)
Esmolol HCl

>  <Synonyms> (446)
N/A

>  <Target> (446)
Adrenergic Receptor

>  <Form> (446)
Hydrochloride

>  <CAS> (446)
81161-17-3, 81147-92-4(free base)

>  <URL> (446)
http://www.selleckchem.com/products/esmolol-hcl.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/10232009592D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.2709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5709    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3709    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4782    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    3.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    1.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    4.7777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  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
 13 14  1  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (447)
1406

>  <Formula> (447)
C15H21ClN2O2

>  <MolWeight> (447)
296.79244

>  <Cat> (447)
S4090

>  <Name> (447)
Fenspiride HCl 
Fenspiride HCl

>  <Synonyms> (447)
N/A

>  <Target> (447)
Phospholipase (e.g. PLA)

>  <Form> (447)
Hydrochloride

>  <CAS> (447)
5053-08-7, 5053-06-5(free base)

>  <URL> (447)
http://www.selleckchem.com/products/Fenspiride-hcl.html

$$$$
ifenprodil tartrate.cdx
csChFnd80/10232009592D

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   12.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.9021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496   10.5997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    8.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    9.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5665    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1954    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9872    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0367    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2449    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2449    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4623    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6748    6.0934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2541    6.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4623    3.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8830    5.3958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   22.0912    6.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2995    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0912    7.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 11  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 25 31  1  0  0  0  0
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 32 33  1  0  0  0  0
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 33 35  1  0  0  0  0
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 35 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 35  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
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 49 52  2  0  0  0  0
 50 53  1  0  0  0  0
 53 55  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 50 54  1  6  0  0  0
 53 56  1  6  0  0  0
M  END
>  <Mol_ID> (448)
1410

>  <Formula> (448)
C46H60N2O10

>  <MolWeight> (448)
800.976

>  <Cat> (448)
S4091

>  <Name> (448)
Ifenprodil Tartrate

>  <Synonyms> (448)
N/A

>  <Target> (448)
NMDAR

>  <Form> (448)
Tartrate

>  <CAS> (448)
23210-58-4

>  <URL> (448)
http://www.selleckchem.com/products/ifenprodil-tartrate.html

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/10232009592D

 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
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    4.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7132    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9262    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3513    4.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0251    0.4105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    5.4198    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 15  1  0  0  0  0
  5  7  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  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 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
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (449)
1411

>  <Formula> (449)
C18H30ClNO3

>  <MolWeight> (449)
343.8887

>  <Cat> (449)
S4085

>  <Name> (449)
Levobetaxolol HCl

>  <Synonyms> (449)
N/A

>  <Target> (449)
Adrenergic Receptor

>  <Form> (449)
Hydrochloride

>  <CAS> (449)
116209-55-3, 93221-48-8(free base)

>  <URL> (449)
http://www.selleckchem.com/products/levobetaxolol-hcl.html

$$$$
lomerizine hydrochloride.cdx
csChFnd80/10232009592D

 36 37  0  0  0  0  0  0  0  0999 V2000
   11.8626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   22.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4270    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  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  1  0  0  0  0
  8 14  2  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  2  0  0  0  0
 14 18  1  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
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 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
 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  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (450)
1412

>  <Formula> (450)
C27H32Cl2F2N2O3

>  <MolWeight> (450)
541.4573864

>  <Cat> (450)
S4084

>  <Name> (450)
Lomerizine 2HCl

>  <Synonyms> (450)
N/A

>  <Target> (450)
Calcium Channel

>  <Form> (450)
Dihydrochloride

>  <CAS> (450)
101477-54-7, 101477-55-8(free base)

>  <URL> (450)
http://www.selleckchem.com/products/lomerizine-hcl.html

$$$$
loxapine succinate.cdx
csChFnd80/10232009592D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.6231    8.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    9.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    8.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    7.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    5.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    6.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   12.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609   11.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    5.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748    5.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046    7.2135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   12.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    4.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157   13.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    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  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  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
  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> (451)
1413

>  <Formula> (451)
C22H24ClN3O5

>  <MolWeight> (451)
445.89606

>  <Cat> (451)
S4086

>  <Name> (451)
Loxapine Succinate

>  <Synonyms> (451)
N/A

>  <Target> (451)
5-HT Receptor,Dopamine Receptor

>  <Form> (451)
Succinate

>  <CAS> (451)
27833-64-3

>  <URL> (451)
http://www.selleckchem.com/products/loxapine-succinate.html

$$$$
Pramoxine hydrochloride.cdx
csChFnd80/10232009592D

 22 22  0  0  0  0  0  0  0  0999 V2000
   14.6182    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    2.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    4.2559    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
  3  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
  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
 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
M  END
>  <Mol_ID> (452)
1415

>  <Formula> (452)
C17H28ClNO3

>  <MolWeight> (452)
329.86212

>  <Cat> (452)
S4092

>  <Name> (452)
Pramoxine HCl

>  <Synonyms> (452)
N/A

>  <Target> (452)
Others

>  <Form> (452)
Hydrochloride

>  <CAS> (452)
637-58-1

>  <URL> (452)
http://www.selleckchem.com/products/pramoxine-hcl.html

$$$$
Azaperone.cdx
csChFnd80/10232009592D

 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> (453)
1418

>  <Formula> (453)
C19H22FN3O

>  <MolWeight> (453)
327.3958832

>  <Cat> (453)
S4219

>  <Name> (453)
Azaperone

>  <Synonyms> (453)
N/A

>  <Target> (453)
Dopamine Receptor

>  <Form> (453)
Free Base

>  <CAS> (453)
1649-18-9

>  <URL> (453)
http://www.selleckchem.com/products/azaperone.html

$$$$
Benzethonium chloride.cdx
csChFnd80/10232009592D

 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> (454)
1420

>  <Formula> (454)
C27H42ClNO2

>  <MolWeight> (454)
448.08088

>  <Cat> (454)
S4162

>  <Name> (454)
Benzethonium chloride

>  <Synonyms> (454)
N/A

>  <Target> (454)
AChR

>  <Form> (454)
Chloride

>  <CAS> (454)
121-54-0

>  <URL> (454)
http://www.selleckchem.com/products/benzethonium-chloride.html

$$$$
Benzocaine.cdx
csChFnd80/10232009592D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    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
  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
M  END
>  <Mol_ID> (455)
1421

>  <Formula> (455)
C9H11NO2

>  <MolWeight> (455)
165.18914

>  <Cat> (455)
S4210

>  <Name> (455)
Benzocaine

>  <Synonyms> (455)
N/A

>  <Target> (455)
Sodium Channel

>  <Form> (455)
Free Base

>  <CAS> (455)
34584

>  <URL> (455)
http://www.selleckchem.com/products/benzocaine.html

$$$$
chlorocresol.cdx
csChFnd80/10232009592D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6784    1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    2.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557    2.6641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4043    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
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (456)
1425

>  <Formula> (456)
C7H7ClO

>  <MolWeight> (456)
142.58288

>  <Cat> (456)
S4209

>  <Name> (456)
Chlorocresol

>  <Synonyms> (456)
N/A

>  <Target> (456)
Calcium Channel

>  <Form> (456)
Free Base

>  <CAS> (456)
59-50-7

>  <URL> (456)
http://www.selleckchem.com/products/chlorocresol.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/10232009592D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4411    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.7534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    3.8641    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
  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (457)
1437

>  <Formula> (457)
C11H18ClNO

>  <MolWeight> (457)
215.71972

>  <Cat> (457)
S4225

>  <Name> (457)
Mexiletine HCl

>  <Synonyms> (457)
N/A

>  <Target> (457)
Sodium Channel

>  <Form> (457)
Hydrochloride

>  <CAS> (457)
1267397

>  <URL> (457)
http://www.selleckchem.com/products/mexiletine-hcl.html

$$$$
Montelukast sodium.cdx
csChFnd80/10232009592D

 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
    5.5065    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    5.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.8220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    7.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  7  2  1  0  0  0  0
 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> (458)
1438

>  <Formula> (458)
C35H35ClNNaO3S

>  <MolWeight> (458)
608.16507

>  <Cat> (458)
S4211

>  <Name> (458)
Montelukast Sodium

>  <Synonyms> (458)
N/A

>  <Target> (458)
LTR

>  <Form> (458)
Sodium Salt

>  <CAS> (458)
151767-02-1

>  <URL> (458)
http://www.selleckchem.com/products/montelukast-sodium.html

$$$$
Oxaprozin.cdx
csChFnd80/10232009592D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    7.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  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
  7 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  7  1  0  0  0  0
  6 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  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (459)
1440

>  <Formula> (459)
C18H15NO3

>  <MolWeight> (459)
293.3166

>  <Cat> (459)
S4230

>  <Name> (459)
Oxaprozin

>  <Synonyms> (459)
N/A

>  <Target> (459)
COX

>  <Form> (459)
Free Base

>  <CAS> (459)
21256-18-8

>  <URL> (459)
http://www.selleckchem.com/products/oxaprozin.html

$$$$
Oxybuprocaine HCl.cdx
csChFnd80/10232009592D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.2137    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    6.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    8.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    5.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    8.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    4.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    5.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318    4.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    5.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8147    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    1.3235    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
 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
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (460)
1441

>  <Formula> (460)
C17H29ClN2O3

>  <MolWeight> (460)
344.87676

>  <Cat> (460)
S4229

>  <Name> (460)
Oxybuprocaine HCl

>  <Synonyms> (460)
N/A

>  <Target> (460)
Sodium Channel

>  <Form> (460)
Hydrochloride

>  <CAS> (460)
5987-82-6

>  <URL> (460)
http://www.selleckchem.com/products/oxybuprocaine-hcl.html

$$$$
pheniramine maleate .cdx
csChFnd80/10232009592D

 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> (461)
1442

>  <Formula> (461)
C20H24N2O4

>  <MolWeight> (461)
356.41556

>  <Cat> (461)
S4045

>  <Name> (461)
Pheniramine Maleate

>  <Synonyms> (461)
N/A

>  <Target> (461)
Histamine Receptor

>  <Form> (461)
Maleate

>  <CAS> (461)
132-20-7

>  <URL> (461)
http://www.selleckchem.com/products/pheniramine-maleate.html

$$$$
Pilocarpine HCl.cdx
csChFnd80/10232009592D

 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> (462)
1443

>  <Formula> (462)
C11H17ClN2O2

>  <MolWeight> (462)
244.71788

>  <Cat> (462)
S4231

>  <Name> (462)
Pilocarpine HCl

>  <Synonyms> (462)
N/A

>  <Target> (462)
AChR

>  <Form> (462)
Hydrochloride

>  <CAS> (462)
54-71-7

>  <URL> (462)
http://www.selleckchem.com/products/pilocarpine-hcl.html

$$$$
Tolperisone HCl.cdx
csChFnd80/10232009592D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    8.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    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
  5  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
 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
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (463)
1445

>  <Formula> (463)
C16H24ClNO

>  <MolWeight> (463)
281.82086

>  <Cat> (463)
S4200

>  <Name> (463)
Tolperisone HCl

>  <Synonyms> (463)
N/A

>  <Target> (463)
Sodium Channel

>  <Form> (463)
Hydrochloride

>  <CAS> (463)
3644-61-9

>  <URL> (463)
http://www.selleckchem.com/products/tolperisone-hcl.html

$$$$
Zoxazolamine.cdx
csChFnd80/10232009592D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.4517    0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    0.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    2.8070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3063    2.4610    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  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (464)
1446

>  <Formula> (464)
C7H5ClN2O

>  <MolWeight> (464)
168.5804

>  <Cat> (464)
S4233

>  <Name> (464)
Zoxazolamine

>  <Synonyms> (464)
N/A

>  <Target> (464)
Others

>  <Form> (464)
Free Base

>  <CAS> (464)
61-80-3

>  <URL> (464)
http://www.selleckchem.com/products/zoxazolamine.html

$$$$
Prucalopride succinat.cdx
csChFnd80/10232009592D

 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> (465)
1447

>  <Formula> (465)
C22H32ClN3O7

>  <MolWeight> (465)
485.95838

>  <Cat> (465)
S4247

>  <Name> (465)
Prucalopride Succinat

>  <Synonyms> (465)
N/A

>  <Target> (465)
5-HT Receptor

>  <Form> (465)
Succinat

>  <CAS> (465)
179474-85-2

>  <URL> (465)
http://www.selleckchem.com/products/prucalopride-succinat.html

$$$$
Bromfenac sodium.cdx
csChFnd80/10232009592D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0685    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    4.8498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    6.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  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
  3  6  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 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 19  2  0  0  0  0
 16 20  1  0  0  0  0
  8 12  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (466)
1448

>  <Formula> (466)
C15H11BrNNaO3

>  <MolWeight> (466)
356.14651

>  <Cat> (466)
S4248

>  <Name> (466)
Bromfenac Sodium

>  <Synonyms> (466)
N/A

>  <Target> (466)
COX

>  <Form> (466)
Sodium Salt

>  <CAS> (466)
91714-93-1

>  <URL> (466)
http://www.selleckchem.com/products/bromfenac-sodium.html

$$$$
Flopropione.cdx
csChFnd80/10232009592D

 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> (467)
1449

>  <Formula> (467)
C9H10O4

>  <MolWeight> (467)
182.1733

>  <Cat> (467)
S4249

>  <Name> (467)
Flopropione

>  <Synonyms> (467)
N/A

>  <Target> (467)
5-HT Receptor

>  <Form> (467)
Free Base

>  <CAS> (467)
2295-58-1

>  <URL> (467)
http://www.selleckchem.com/products/flopropione.html

$$$$
S4246.cdx
csChFnd80/10232009592D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (468)
1450

>  <Formula> (468)
C9H12ClNR

>  <MolWeight> (468)
169.65128

>  <Cat> (468)
S4246

>  <Name> (468)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (468)
N/A

>  <Target> (468)
MAO

>  <Form> (468)
Hydrochloride

>  <CAS> (468)
4548-34-9

>  <URL> (468)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Phenothiazine.cdx
csChFnd80/10232009592D

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.4326    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.7821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (469)
1452

>  <Formula> (469)
C12H9NS

>  <MolWeight> (469)
199.27156

>  <Cat> (469)
S4251

>  <Name> (469)
Phenothiazine

>  <Synonyms> (469)
N/A

>  <Target> (469)
Dopamine Receptor

>  <Form> (469)
Free Base

>  <CAS> (469)
92-84-2

>  <URL> (469)
http://www.selleckchem.com/products/phenothiazine.html

$$$$
Epinastine HCl.cdx
csChFnd80/10232009592D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  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> (470)
1454

>  <Formula> (470)
C16H16ClN3

>  <MolWeight> (470)
285.77134

>  <Cat> (470)
S4253

>  <Name> (470)
Epinastine HCl

>  <Synonyms> (470)
N/A

>  <Target> (470)
Histamine Receptor

>  <Form> (470)
Hydrochloride

>  <CAS> (470)
108929-04-0

>  <URL> (470)
http://www.selleckchem.com/products/epinastine-hcl.html

$$$$
Latrepirdine.cdx
csChFnd80/10232009592D

 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
   12.0337    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    2.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    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
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 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
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
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 15 17  1  0  0  0  0
  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> (471)
1456

>  <Formula> (471)
C21H27Cl2N3

>  <MolWeight> (471)
392.36518

>  <Cat> (471)
S1245

>  <Name> (471)
Latrepirdine 2HCl

>  <Synonyms> (471)
Dimebolin

>  <Target> (471)
GluR

>  <Form> (471)
Dihydrochloride

>  <CAS> (471)
97657-92-6

>  <URL> (471)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Verapamil HCl.cdx
csChFnd80/10232009592D

 34 34  0  0  0  0  0  0  0  0999 V2000
   21.2469    3.4392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    5.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.3880    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.2034    5.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4453    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6239    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    5.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0880    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
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  7  2  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 21  8  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 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 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (472)
1461

>  <Formula> (472)
C27H39ClN2O4

>  <MolWeight> (472)
491.06256

>  <Cat> (472)
S4202

>  <Name> (472)
Verapamil HCl

>  <Synonyms> (472)
N/A

>  <Target> (472)
Calcium Channel

>  <Form> (472)
Hydrochloride

>  <CAS> (472)
152-11-4

>  <URL> (472)
http://www.selleckchem.com/products/verapami-hcl.html

$$$$
VX-745.cdx
csChFnd80/10232009592D

 28 31  0  0  0  0  0  0  0  0999 V2000
    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 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
    0.0000    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    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 N   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
    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 N   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
   10.8951    4.8976    0.0000 O   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
   10.8951    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  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
  6  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  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
 15 10  2  0  0  0  0
 13 16  2  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 14  1  0  0  0  0
 17 20  2  0  0  0  0
 16 21  1  0  0  0  0
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 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (473)
1462

>  <Formula> (473)
C19H9Cl2F2N3OS

>  <MolWeight> (473)
436.2620664

>  <Cat> (473)
S1458

>  <Name> (473)
VX-745

>  <Synonyms> (473)
N/A

>  <Target> (473)
p38 MAPK 

>  <Form> (473)
Free Base

>  <CAS> (473)
209410-46-8

>  <URL> (473)
http://www.selleckchem.com/products/VX-745.html

$$$$
oxethazaine.cdx
csChFnd80/10232009592D

 34 35  0  0  0  0  0  0  0  0999 V2000
    4.6732    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355    2.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    3.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3808    4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1794    7.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4346    3.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8070    5.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7869    3.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    4.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7769    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9338    4.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1292    2.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1191    1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4714    2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8338    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8438    4.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4915    4.2934    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
  4  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  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 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
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 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
M  END
>  <Mol_ID> (474)
1466

>  <Formula> (474)
C28H41N3O3

>  <MolWeight> (474)
467.64344

>  <Cat> (474)
S4343

>  <Name> (474)
oxethazaine

>  <Synonyms> (474)
Oxethacaine

>  <Target> (474)
Others

>  <Form> (474)
Free Base

>  <CAS> (474)
126-27-2

>  <URL> (474)
http://www.selleckchem.com/products/oxethazaine.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/10232009592D

 18 19  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
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 F   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
    7.2662    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6827    4.8951    0.0000 O   0  0  0  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
    7.2662    6.2903    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
  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
  5 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
 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (475)
1467

>  <Formula> (475)
C15H13FO2

>  <MolWeight> (475)
244.2609232

>  <Cat> (475)
S1679

>  <Name> (475)
Flurbiprofen

>  <Synonyms> (475)
Urbifen, Ansaid, Flurwood, Froben

>  <Target> (475)
COX

>  <Form> (475)
Free Base

>  <CAS> (475)
51543-39-6

>  <URL> (475)
http://www.selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/10232009592D

 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> (476)
1468

>  <Formula> (476)
C20H23ClN2O4

>  <MolWeight> (476)
390.86062

>  <Cat> (476)
S1816

>  <Name> (476)
Chlorpheniramine Maleate

>  <Synonyms> (476)
Piriton

>  <Target> (476)
Histamine Receptor

>  <Form> (476)
Maleate

>  <CAS> (476)
113-92-8

>  <URL> (476)
http://www.selleckchem.com/products/Chlorpheniramine-maleate.html

$$$$
Nisoldipine.cdx
csChFnd80/10232009592D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.5078    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.5102    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
    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
   10.4354    3.2273    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.4354    4.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6478    2.5273    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9204    6.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  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
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 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
 16 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 20 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 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
 26 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (477)
1473

>  <Formula> (477)
C20H24N2O6

>  <MolWeight> (477)
388.41436

>  <Cat> (477)
S1748

>  <Name> (477)
Nisoldipine

>  <Synonyms> (477)
Zadipina

>  <Target> (477)
Calcium Channel

>  <Form> (477)
Free Base

>  <CAS> (477)
63675-72-9

>  <URL> (477)
http://www.selleckchem.com/products/Nisoldipine(Sular).html

$$$$
Alizapride hydrochloride.cdx
csChFnd80/10232009592D

 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
   10.8929    2.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    4.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    4.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.6846    4.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (478)
1481

>  <Formula> (478)
C16H22ClN5O2

>  <MolWeight> (478)
351.83118

>  <Cat> (478)
S4257

>  <Name> (478)
Alizapride hydrochloride

>  <Synonyms> (478)
N/A

>  <Target> (478)
Dopamine Receptor

>  <Form> (478)
hydrochloride

>  <CAS> (478)
59338-87-3

>  <URL> (478)
http://www.selleckchem.com/products/alizapride-hcl.html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/10232009592D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  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
    7.4210    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.4115    4.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115    1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (479)
1482

>  <Formula> (479)
C15H16BrN5O6

>  <MolWeight> (479)
442.22144

>  <Cat> (479)
S4266

>  <Name> (479)
Brimonidine Tartrate

>  <Synonyms> (479)
N/A

>  <Target> (479)
Adrenergic Receptor

>  <Form> (479)
Tartrate

>  <CAS> (479)
70359-46-5

>  <URL> (479)
http://www.selleckchem.com/products/brimonidine-tartrate.html

$$$$
Buspirone hydrochloride.cdx
csChFnd80/10232009592D

 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
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 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> (480)
1483

>  <Formula> (480)
C21H32ClN5O2

>  <MolWeight> (480)
421.96408

>  <Cat> (480)
S4256

>  <Name> (480)
Buspirone hydrochloride

>  <Synonyms> (480)
N/A

>  <Target> (480)
5-HT Receptor

>  <Form> (480)
Hydrochloride

>  <CAS> (480)
33386-08-2

>  <URL> (480)
http://www.selleckchem.com/products/buspirone-hcl.html

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/10232009592D

 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
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    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
    4.8455    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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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
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 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 20  1  0  0  0  0
 24 26  1  0  0  0  0
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 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> (481)
1485

>  <Formula> (481)
C25H32F3N3O4

>  <MolWeight> (481)
495.5344896

>  <Cat> (481)
S1613

>  <Name> (481)
Silodosin

>  <Synonyms> (481)
N/A

>  <Target> (481)
Adrenergic Recepto

>  <Form> (481)
Free Base

>  <CAS> (481)
160970-54-7

>  <URL> (481)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

$$$$
Flufenamic acid.cdx
csChFnd80/10232009592D

 20 21  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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    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
    2.4249    4.9000    0.0000 O   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
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8497    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
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    0.0000 F   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
 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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (482)
1489

>  <Formula> (482)
C14H10F3NO2

>  <MolWeight> (482)
281.2299096

>  <Cat> (482)
S4268

>  <Name> (482)
Flufenamic acid

>  <Synonyms> (482)
N/A

>  <Target> (482)
COX

>  <Form> (482)
Free Base

>  <CAS> (482)
530-78-9

>  <URL> (482)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Nicaraven.cdx
csChFnd80/10232009592D

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    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
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    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
   10.9119    5.6000    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
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  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
    6.0622    0.0000    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    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
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  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 15 17  1  0  0  0  0
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 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
M  END
>  <Mol_ID> (483)
1491

>  <Formula> (483)
C15H16N4O2

>  <MolWeight> (483)
284.31314

>  <Cat> (483)
S4265

>  <Name> (483)
Nicaraven

>  <Synonyms> (483)
N/A

>  <Target> (483)
Others

>  <Form> (483)
Free Base

>  <CAS> (483)
79455-30-4

>  <URL> (483)
http://www.selleckchem.com/products/nicaraven.html

$$$$
Vilazodone Hydrochloride.cdx
csChFnd80/10232009592D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.3719    6.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    7.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    8.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4948    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8948    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5948    2.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6948    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0948    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7948    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0316    4.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1642    2.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3105    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5230    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7354    4.2251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5230    6.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9990    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  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  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
 18 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  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  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  2  0  0  0  0
M  END
>  <Mol_ID> (484)
1493

>  <Formula> (484)
C26H28ClN5O2

>  <MolWeight> (484)
477.98582

>  <Cat> (484)
S4259

>  <Name> (484)
Vilazodone Hydrochloride

>  <Synonyms> (484)
N/A

>  <Target> (484)
Others

>  <Form> (484)
Hydrochloride

>  <CAS> (484)
163521-08-2

>  <URL> (484)
http://www.selleckchem.com/products/vilazodone-hcl.html

$$$$
Almorexant HCl.cdx
csChFnd80/10232009592D

 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
    7.2620   12.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4744    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    5.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (485)
1500

>  <Formula> (485)
C29H32ClF3N2O3

>  <MolWeight> (485)
549.0241896

>  <Cat> (485)
S2160

>  <Name> (485)
Almorexant HCl

>  <Synonyms> (485)
N/A

>  <Target> (485)
OX Receptor

>  <Form> (485)
Hydrochloride

>  <CAS> (485)
913358-93-7

>  <URL> (485)
http://www.selleckchem.com/products/almorexant-hcl.html

$$$$
Oxiracetam.cdx
csChFnd80/10232009592D

 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> (486)
1501

>  <Formula> (486)
C6H10N2O3

>  <MolWeight> (486)
158.1552

>  <Cat> (486)
S4270

>  <Name> (486)
Oxiracetam

>  <Synonyms> (486)
ISF 2522

>  <Target> (486)
GABA Receptor

>  <Form> (486)
Free Base

>  <CAS> (486)
62613-82-5

>  <URL> (486)
http://www.selleckchem.com/products/oxiracetam.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/10232009592D

 18 17  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    0.0000    0.0000 Cl  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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   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
   14.9514    1.9250    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
  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  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (487)
1505

>  <Formula> (487)
C12H17Cl2NO3

>  <MolWeight> (487)
294.17428

>  <Cat> (487)
S4280

>  <Name> (487)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (487)
N/A

>  <Target> (487)
Transferase

>  <Form> (487)
Hydrochloride

>  <CAS> (487)
3685-84-5

>  <URL> (487)
http://www.selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Chloroprocaine hydrochloride.cdx
csChFnd80/10232009592D

 19 18  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.0000    0.0000 N   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
    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
    4.8497    2.1000    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
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    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
    6.0622    4.2000    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.2499    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  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
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  2  0  0  0  0
  5 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (488)
1508

>  <Formula> (488)
C13H20Cl2N2O2

>  <MolWeight> (488)
307.2161

>  <Cat> (488)
S4284

>  <Name> (488)
Chloroprocaine HCl

>  <Synonyms> (488)
N/A

>  <Target> (488)
Sodium Channel

>  <Form> (488)
Hydrochloride

>  <CAS> (488)
3858-89-7

>  <URL> (488)
http://www.selleckchem.com/products/chloroprocaine-hci.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/10232009592D

 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> (489)
1509

>  <Formula> (489)
C16H25ClN2O3

>  <MolWeight> (489)
328.8343

>  <Cat> (489)
S4278

>  <Name> (489)
Carteolol HCl

>  <Synonyms> (489)
N/A

>  <Target> (489)
Adrenergic Receptor

>  <Form> (489)
Hydrochloride

>  <CAS> (489)
51781-21-6

>  <URL> (489)
http://www.selleckchem.com/products/carteolol-hci.html

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/10232009592D

 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> (490)
1511

>  <Formula> (490)
C20H22ClN

>  <MolWeight> (490)
311.84838

>  <Cat> (490)
S4283

>  <Name> (490)
Cyclobenzaprine HCl

>  <Synonyms> (490)
N/A

>  <Target> (490)
5-HT Receptor

>  <Form> (490)
Hydrochloride

>  <CAS> (490)
6202-23-9

>  <URL> (490)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

$$$$
Bambuterol HCl.cdx
csChFnd80/10232009592D

 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> (491)
1514

>  <Formula> (491)
C18H30ClN3O5

>  <MolWeight> (491)
403.9009

>  <Cat> (491)
S4277

>  <Name> (491)
Bambuterol HCl

>  <Synonyms> (491)
N/A

>  <Target> (491)
Adrenergic Receptor

>  <Form> (491)
Hydrochloride

>  <CAS> (491)
81732-46-9

>  <URL> (491)
http://www.selleckchem.com/products/bambuterol-hci.html

$$$$
Promethazine hydrochloride.cdx
csChFnd80/10232009592D

 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> (492)
1515

>  <Formula> (492)
C17H21ClN2S

>  <MolWeight> (492)
320.88004

>  <Cat> (492)
S4293

>  <Name> (492)
Promethazine HCl

>  <Synonyms> (492)
N/A

>  <Target> (492)
Histamine Receptor

>  <Form> (492)
Hydrochloride

>  <CAS> (492)
58-33-3

>  <URL> (492)
http://www.selleckchem.com/products/promethazine-hcl.html

$$$$
MetoclopraMide HCl.cdx
csChFnd80/10232009592D

 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> (493)
1516

>  <Formula> (493)
C14H23Cl2N3O2

>  <MolWeight> (493)
336.25732

>  <Cat> (493)
S4289

>  <Name> (493)
MetoclopraMide HCl

>  <Synonyms> (493)
N/A

>  <Target> (493)
Dopamine Receptor

>  <Form> (493)
Hydrochloride

>  <CAS> (493)
7232-21-5

>  <URL> (493)
http://www.selleckchem.com/products/metoclopramide-hcl.html

$$$$
Rotigotine.cdx
csChFnd80/10232009592D

 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> (494)
1517

>  <Formula> (494)
C19H25NOS

>  <MolWeight> (494)
315.4729

>  <Cat> (494)
S4274

>  <Name> (494)
Rotigotine

>  <Synonyms> (494)
N/A

>  <Target> (494)
Dopamine Receptor

>  <Form> (494)
Free Base

>  <CAS> (494)
99755-59-6

>  <URL> (494)
http://www.selleckchem.com/products/rotigotine.html

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/10232009592D

 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> (495)
1518

>  <Formula> (495)
C21H28ClNO

>  <MolWeight> (495)
345.90612

>  <Cat> (495)
S4292

>  <Name> (495)
Diphenidol HCl

>  <Synonyms> (495)
N/A

>  <Target> (495)
AChR

>  <Form> (495)
Hydrochloride

>  <CAS> (495)
3254-89-5

>  <URL> (495)
http://www.selleckchem.com/products/diphenidol-hcl.html

$$$$
Labetalol hydrochloride.cdx
csChFnd80/10232009592D

 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> (496)
1522

>  <Formula> (496)
C19H25ClN2O3

>  <MolWeight> (496)
364.8664

>  <Cat> (496)
S4291

>  <Name> (496)
Labetalol HCl

>  <Synonyms> (496)
N/A

>  <Target> (496)
Adrenergic Receptor

>  <Form> (496)
Hydrochloride

>  <CAS> (496)
32780-64-6

>  <URL> (496)
http://www.selleckchem.com/products/labetalol-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/10232009592D

 20 21  0  0  0  0  0  0  0  0999 V2000
    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
    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
    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
    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
    0.0000    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    4.2000    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
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  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
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Na  0  0  0  0  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (497)
1523

>  <Formula> (497)
C14H10Cl2NNaO2

>  <MolWeight> (497)
318.13047

>  <Cat> (497)
S4295

>  <Name> (497)
Meclofenamate sodium

>  <Synonyms> (497)
N/A

>  <Target> (497)
COX

>  <Form> (497)
Sodium Salt

>  <CAS> (497)
6385-02-0

>  <URL> (497)
http://www.selleckchem.com/products/meclofenamate-sodium.html

$$$$
Bepotastine besilate.cdx
csChFnd80/10232009592D

 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
   12.1244    5.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.2804    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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> (498)
1526

>  <Formula> (498)
C27H31ClN2O6S

>  <MolWeight> (498)
547.06284

>  <Cat> (498)
S3037

>  <Name> (498)
Bepotastine Besilate

>  <Synonyms> (498)
N/A

>  <Target> (498)
Histamine Receptor

>  <Form> (498)
Besilate salt

>  <CAS> (498)
190786-44-8

>  <URL> (498)
http://www.selleckchem.com/products/bepotastine-besilate.html

$$$$
Fesoterodine fumarate.cdx
csChFnd80/10232009592D

 38 38  0  0  0  0  0  0  0  0999 V2000
    7.7020    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7020    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    8.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9145    4.5623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7020    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5518    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5518    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    5.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6916    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0439    5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2564    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0439    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    3.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    3.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6916    7.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (499)
1530

>  <Formula> (499)
C30H41NO7

>  <MolWeight> (499)
527.64904

>  <Cat> (499)
S2240

>  <Name> (499)
Fesoterodine Fumarate

>  <Synonyms> (499)
N/A

>  <Target> (499)
AChR

>  <Form> (499)
Fumarate

>  <CAS> (499)
286930-03-8

>  <URL> (499)
http://www.selleckchem.com/products/Fesoterodine-fumarate-Toviaz.html

$$$$
Fosaprepitant dimeglumine.cdx
csChFnd80/10232009592D

 67 68  0  0  0  0  0  0  0  0999 V2000
    8.6143    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310    6.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    6.3549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4019    7.7597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1852    8.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    7.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    6.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    5.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    8.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (500)
1531

>  <Formula> (500)
C37H56F7N6O16P

>  <MolWeight> (500)
1004.8337234

>  <Cat> (500)
S3038

>  <Name> (500)
Fosaprepitant dimeglumine salt

>  <Synonyms> (500)
MK-0517

>  <Target> (500)
Others

>  <Form> (500)
dimeglumine salt

>  <CAS> (500)
265121-04-8

>  <URL> (500)
http://www.selleckchem.com/products/fosaprepitant.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (501)
1532

>  <Formula> (501)
C22H26ClF2NO4

>  <MolWeight> (501)
441.8959464

>  <Cat> (501)
S1549

>  <Name> (501)
Nebivolol HCl

>  <Synonyms> (501)
N/A

>  <Target> (501)
Adrenergic Receptor

>  <Form> (501)
Hydrochloride

>  <CAS> (501)
152520-56-4

>  <URL> (501)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
Nitenpyram.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (502)
1539

>  <Formula> (502)
C11H15ClN4O2

>  <MolWeight> (502)
270.7154

>  <Cat> (502)
S4422

>  <Name> (502)
Nitenpyram

>  <Synonyms> (502)
N/A

>  <Target> (502)
AChR

>  <Form> (502)
Free Base

>  <CAS> (502)
150824-47-8

>  <URL> (502)
http://www.selleckchem.com/products/nitenpyram.html

$$$$
Salmeterol xinafoate.cdx
csChFnd80/10232009592D

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   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> (503)
1540

>  <Formula> (503)
C36H45NO7

>  <MolWeight> (503)
603.745

>  <Cat> (503)
S4296

>  <Name> (503)
Salmeterol Xinafoate

>  <Synonyms> (503)
N/A

>  <Target> (503)
Adrenergic Receptor

>  <Form> (503)
xinafoate

>  <CAS> (503)
94749-08-3

>  <URL> (503)
http://www.selleckchem.com/products/salmeterol-xinafoate.html

$$$$
PD128907.cdx
csChFnd80/10232009592D

 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
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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> (504)
1541

>  <Formula> (504)
C14H20ClNO3

>  <MolWeight> (504)
285.7665

>  <Cat> (504)
S2168

>  <Name> (504)
PD128907 HCl

>  <Synonyms> (504)
PD128907

>  <Target> (504)
Dopamine Receptor

>  <Form> (504)
Hydrochloride

>  <CAS> (504)
112960-16-4

>  <URL> (504)
http://www.selleckchem.com/products/PD-128907.html

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/10232009592D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    5.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    7.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    7.9380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    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
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  1  6  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  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (505)
1543

>  <Formula> (505)
C14H16ClF2N3S

>  <MolWeight> (505)
331.8117464

>  <Cat> (505)
S4926

>  <Name> (505)
(R)-Nepicastat HCl

>  <Synonyms> (505)
RS-25560-198 HCl

>  <Target> (505)
Hydroxylase

>  <Form> (505)
Hydrochloride

>  <CAS> (505)
195881-94-8

>  <URL> (505)
http://www.selleckchem.com/products/r-nepicastat-hcl.html

$$$$
Disopyramide Phosphate.cdx
csChFnd80/10232009592D

 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
    6.0619    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6137    6.2551    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6137    7.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (506)
1544

>  <Formula> (506)
C21H32N3O5P

>  <MolWeight> (506)
437.469641

>  <Cat> (506)
S4143

>  <Name> (506)
Pentoxyverine Citrate

>  <Synonyms> (506)
Carbetapentane Citrate

>  <Target> (506)
AChR

>  <Form> (506)
Citrate

>  <CAS> (506)
23142-01-0

>  <URL> (506)
http://www.selleckchem.com/products/pentoxyverine-carbetapentane-citrate.html

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/10232009592D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   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    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
    4.8497    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
    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
    4.8497    0.7000    0.0000 O   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
    2.4249    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
    3.6373    0.0000    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
   10.1129    2.3768    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
  2  7  1  6  0  0  0
  3  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
  7 12  2  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
 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
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (507)
1545

>  <Formula> (507)
C18H29ClN2O

>  <MolWeight> (507)
324.88866

>  <Cat> (507)
S4061

>  <Name> (507)
Levobupivacaine HCl

>  <Synonyms> (507)
N/A

>  <Target> (507)
Sodium Channel

>  <Form> (507)
Hydrochloride

>  <CAS> (507)
27262-48-2

>  <URL> (507)
http://www.selleckchem.com/products/lvobupivacaine-hcl.html

$$$$
Ketorolac.cdx
csChFnd80/10232009592D

 19 21  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    1.3927    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    3.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034    5.1685    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2244    5.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7116    7.2612    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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  7  9  2  0  0  0  0
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 13  8  1  0  0  0  0
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 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (508)
1546

>  <Formula> (508)
C15H13NO3

>  <MolWeight> (508)
255.26862

>  <Cat> (508)
S1646

>  <Name> (508)
Ketorolac

>  <Synonyms> (508)
N/A

>  <Target> (508)
COX

>  <Form> (508)
Free Base

>  <CAS> (508)
74103-07-4

>  <URL> (508)
http://www.selleckchem.com/products/Ketorolac-Tromethamine(Toradol).html

$$$$
WAY 100635 meleate.cdx
csChFnd80/10232009592D

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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6187    5.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8311    5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0394    5.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0394    3.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8311    2.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6229    3.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8311    1.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8311    7.1410    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
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  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  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 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 25  1  0  0  0  0
 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
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 18  1  0  0  0  0
 32 33  1  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  1  0  0  0  0
 36 38  2  0  0  0  0
 33 39  2  0  0  0  0
M  END
>  <Mol_ID> (509)
1548

>  <Formula> (509)
C29H38N4O6

>  <MolWeight> (509)
538.63522

>  <Cat> (509)
S2663

>  <Name> (509)
WAY-100635 Maleate

>  <Synonyms> (509)
N/A

>  <Target> (509)
5-HT Receptor

>  <Form> (509)
Maleate

>  <CAS> (509)
1092679-51-0

>  <URL> (509)
http://www.selleckchem.com/products/way-100635.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/10232009592D

 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
   15.0688    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4311    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041    5.0954    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
    8.9017    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6017    5.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    5.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    4.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    8.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    6.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564   11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   13.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   13.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0570   12.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3623    5.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472    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  1  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  3  1  0  0  0  0
  2 10  1  6  0  0  0
  6 12  1  6  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15  6  1  0  0  0  0
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 42 43  1  0  0  0  0
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 44 40  1  0  0  0  0
 44 45  1  0  0  0  0
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 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
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 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
 48 53  1  0  0  0  0
 52 53  1  0  0  0  0
 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> (510)
1564

>  <Formula> (510)
C46H60N4O13S

>  <MolWeight> (510)
909.0526

>  <Cat> (510)
S4505

>  <Name> (510)
Vinblastine sulfate

>  <Synonyms> (510)
NSC49842

>  <Target> (510)
Microtubule Associated

>  <Form> (510)
Free Base

>  <CAS> (510)
143-67-9

>  <URL> (510)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
2,2,2-Tribromoethanol.cdx
csChFnd80/10232009592D

  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 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
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (511)
1566

>  <Formula> (511)
C2H3Br3O

>  <MolWeight> (511)
282.75662

>  <Cat> (511)
S4508

>  <Name> (511)
2,2,2-Tribromoethanol

>  <Synonyms> (511)
TBE, Tribromoethanol

>  <Target> (511)
Others

>  <Form> (511)
Free Base

>  <CAS> (511)
75-80-9

$$$$
Fenbufen.cdx
csChFnd80/10232009592D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    0.0000 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
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 12  7  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (512)
1573

>  <Formula> (512)
C16H14O3

>  <MolWeight> (512)
254.28056

>  <Cat> (512)
S4526

>  <Name> (512)
Fenbufen

>  <Synonyms> (512)
Lederfen, CL-82204

>  <Target> (512)
COX

>  <Form> (512)
Free Base

>  <CAS> (512)
36330-85-5

>  <URL> (512)
http://www.selleckchem.com/products/fenbufen.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/10232009592D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5364    5.0429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4341    5.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    5.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    7.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5009    6.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9572    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  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
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 10  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  6  0  0  0
 10 20  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (513)
1574

>  <Formula> (513)
C20H19NO4

>  <MolWeight> (513)
337.36916

>  <Cat> (513)
S2857

>  <Name> (513)
(-)-MK 801 maleate

>  <Synonyms> (513)
C13737

>  <Target> (513)
GluR

>  <Form> (513)
maleate

>  <CAS> (513)
121917-57-5

>  <URL> (513)
http://www.selleckchem.com/products/--mk-801-maleate.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/10232009592D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5364    5.0429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4341    5.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    5.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8872    7.8839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.0897    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    8.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    3.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    6.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  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
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 10  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  1  0  0  0
 10 20  1  1  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (514)
1575

>  <Formula> (514)
C20H19NO4

>  <MolWeight> (514)
337.36916

>  <Cat> (514)
S2876

>  <Name> (514)
(+)-MK 801 maleate

>  <Synonyms> (514)
N/A

>  <Target> (514)
GluR

>  <Form> (514)
maleate

>  <CAS> (514)
77086-22-7

>  <URL> (514)
http://www.selleckchem.com/products/mk-801-maleate.html

$$$$
4-Aminoantipyrine.cdx
csChFnd80/10232009592D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  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
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (515)
1582

>  <Formula> (515)
C11H13N3O

>  <MolWeight> (515)
203.24042

>  <Cat> (515)
S4509

>  <Name> (515)
4-Aminoantipyrine

>  <Synonyms> (515)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A, Minoazophene, Aminoazophene, Aminoanti

>  <Target> (515)
Orhers

>  <Form> (515)
Free Base

>  <CAS> (515)
30505

>  <URL> (515)
http://www.selleckchem.com/products/4-aminoantipyrine.html

$$$$
Aceglutamide.cdx
csChFnd80/10232009592D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5957    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  1  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 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (516)
1588

>  <Formula> (516)
C7H12N2O4

>  <MolWeight> (516)
188.18118

>  <Cat> (516)
S4512

>  <Name> (516)
Aceglutamide

>  <Synonyms> (516)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (516)
Others

>  <Form> (516)
Free Base

>  <CAS> (516)
2490-97-3

>  <URL> (516)
http://www.selleckchem.com/products/aceglutamide.html

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/10232009592D

 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> (517)
1595

>  <Formula> (517)
C20H32ClNO

>  <MolWeight> (517)
337.92718

>  <Cat> (517)
S4542

>  <Name> (517)
Trihexyphenidyl hydrochloride

>  <Synonyms> (517)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (517)
AChR

>  <Form> (517)
hydrochloride

>  <CAS> (517)
52-49-3

>  <URL> (517)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

$$$$
Salicylic acid.cdx
csChFnd80/10232009592D

 10 10  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    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
    3.6373    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
    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
    4.8497    2.1000    0.0000 O   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
    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
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (518)
1598

>  <Formula> (518)
C7H6O3

>  <MolWeight> (518)
138.12074

>  <Cat> (518)
S4539

>  <Name> (518)
Salicylic acid

>  <Synonyms> (518)
2-Hydroxybenzoic acid

>  <Target> (518)
COX

>  <Form> (518)
Free Base

>  <CAS> (518)
69-72-7

>  <URL> (518)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/10232009592D

 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> (519)
1599

>  <Formula> (519)
C16H18ClN3S

>  <MolWeight> (519)
319.85222

>  <Cat> (519)
S4535

>  <Name> (519)
Methylene Blue

>  <Synonyms> (519)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (519)
Others

>  <Form> (519)
Free Base

>  <CAS> (519)
61-73-4

>  <URL> (519)
http://www.selleckchem.com/products/methylene-blue.html

$$$$
Idramantone.cdx
csChFnd80/10232009592D

 12 14  0  0  0  0  0  0  0  0999 V2000
    1.3305    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    2.1348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0601    4.1540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8689    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    4.1236    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  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
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (520)
1600

>  <Formula> (520)
C10H14O2

>  <MolWeight> (520)
166.21696

>  <Cat> (520)
S4529

>  <Name> (520)
Idramantone

>  <Synonyms> (520)
Kemantane, 5-Hydroxy-2-adamantanone

>  <Target> (520)
Immunology & Inflammation related

>  <Form> (520)
Free Base

>  <CAS> (520)
20098-14-0

>  <URL> (520)
http://www.selleckchem.com/products/idramantone.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/10232009592D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    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
  7  9  1  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (521)
1602

>  <Formula> (521)
C12H18O2

>  <MolWeight> (521)
194.27012

>  <Cat> (521)
S4571

>  <Name> (521)
Hexylresorcinol

>  <Synonyms> (521)
4-Hexylresorcinol

>  <Target> (521)
Tyrosinase

>  <Form> (521)
Free Base

>  <CAS> (521)
136-77-6

>  <URL> (521)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$

csChFnd80/10232009592D

 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> (522)
1603

>  <Formula> (522)
C22H28Cl2F3N3OS

>  <MolWeight> (522)
510.4434296

>  <Cat> (522)
S4569

>  <Name> (522)
Fluphenazine (dihydrochloride)

>  <Synonyms> (522)
Prolixin

>  <Target> (522)
Dopamine Receptor

>  <Form> (522)
dihydrochloride

>  <CAS> (522)
146-56-5

>  <URL> (522)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/10232009592D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  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
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (523)
1610

>  <Formula> (523)
C10H16O

>  <MolWeight> (523)
152.23344

>  <Cat> (523)
S4516

>  <Name> (523)
(+)-Camphor

>  <Synonyms> (523)
N/A

>  <Target> (523)
TRPV

>  <Form> (523)
Free Base

>  <CAS> (523)
464-49-3

>  <URL> (523)
http://www.selleckchem.com/products/camphor.html

$$$$
Urethane.cdx
csChFnd80/10232009592D

  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> (524)
1615

>  <Formula> (524)
C3H7NO2

>  <MolWeight> (524)
89.09318

>  <Cat> (524)
S4544

>  <Name> (524)
Urethane

>  <Synonyms> (524)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (524)
Others

>  <Form> (524)
Free Base

>  <CAS> (524)
51-79-6

>  <URL> (524)
http://www.selleckchem.com/products/urethane.html

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/10232009592D

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.6428    5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    6.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    7.2724    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0636    6.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    5.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    8.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    6.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    7.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    8.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    6.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    8.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   10.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   11.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609   10.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   11.4570    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4138   12.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   10.7487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2824    4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7101    7.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112    6.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9225    7.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112    8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112    6.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8114    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0113    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    1.4355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 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
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 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
 33 38  2  0  0  0  0
 32 33  1  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 44  1  0  0  0  0
 39 44  2  0  0  0  0
 32 39  1  0  0  0  0
 28 30  1  0  0  0  0
 25 28  1  0  0  0  0
 12 24  1  0  0  0  0
  9 45  1  0  0  0  0
M  END
>  <Mol_ID> (525)
1616

>  <Formula> (525)
C36H42ClN3O6

>  <MolWeight> (525)
648.18818

>  <Cat> (525)
S4597

>  <Name> (525)
Lercanidipine (hydrochloride)

>  <Synonyms> (525)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (525)
Calcium Channel

>  <Form> (525)
hydrochloride

>  <CAS> (525)
132866-11-6

>  <URL> (525)
http://www.selleckchem.com/products/lercanidipine-hydrochloride.html

$$$$
S4587 Dithranol.cdx
csChFnd80/10232009592D

 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> (526)
1620

>  <Formula> (526)
C6H10N4

>  <MolWeight> (526)
138.1704

>  <Cat> (526)
S4587

>  <Name> (526)
Pentylenetetrazol

>  <Synonyms> (526)
	Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (526)
GABA Receptor

>  <Form> (526)
Free Base

>  <CAS> (526)
54-95-5

>  <URL> (526)
http://www.selleckchem.com/products/pentylenetetrazol.html

$$$$
S4583 Butamben.cdx
csChFnd80/10232009592D

 14 14  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
    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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    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
    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
    7.2746    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
    8.4871    2.1000    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
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  7 10  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (527)
1624

>  <Formula> (527)
C11H15NO2

>  <MolWeight> (527)
193.2423

>  <Cat> (527)
S4583

>  <Name> (527)
Butamben

>  <Synonyms> (527)
Butyl 4-aminobenzoate

>  <Target> (527)
Others

>  <Form> (527)
Free Base

>  <CAS> (527)
94-25-7

>  <URL> (527)
http://www.selleckchem.com/products/butamben.html

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/10232009592D

 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> (528)
1628

>  <Formula> (528)
C20H27ClN2O4

>  <MolWeight> (528)
394.89238

>  <Cat> (528)
S4619

>  <Name> (528)
Itopride hydrochloride

>  <Synonyms> (528)
Ganaton, HSR803

>  <Target> (528)
AChR

>  <Form> (528)
hydrochloride

>  <CAS> (528)
122892-31-3

>  <URL> (528)
http://www.selleckchem.com/products/itopride-hydrochloride.html

$$$$
S4574 Piperazine.cdx
csChFnd80/10232009592D

  6  6  0  0  0  0  0  0  0  0999 V2000
    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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (529)
1629

>  <Formula> (529)
C4H10N2

>  <MolWeight> (529)
86.1356

>  <Cat> (529)
S4574

>  <Name> (529)
Piperazine

>  <Synonyms> (529)
1,4-Diazacyclohexane, Diethylenediamine, exahydropyrazine, Piperazidine

>  <Target> (529)
GABA Receptor

>  <Form> (529)
Free Base

>  <CAS> (529)
110-85-0

>  <URL> (529)
http://www.selleckchem.com/products/piperazine.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/10232009592D

 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> (530)
1631

>  <Formula> (530)
C19H21N3O

>  <MolWeight> (530)
307.38954

>  <Cat> (530)
S4625

>  <Name> (530)
Alcaftadine

>  <Synonyms> (530)
Lastacaft, R89674, R 89674, R-89674

>  <Target> (530)
Histamine Receptor

>  <Form> (530)
Free Base

>  <CAS> (530)
147084-10-4

>  <URL> (530)
http://www.selleckchem.com/products/alcaftadine.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/10232009592D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    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
  5 10  2  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  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (531)
1633

>  <Formula> (531)
C8H7ClN2O2S

>  <MolWeight> (531)
230.67138

>  <Cat> (531)
S4630

>  <Name> (531)
Diazoxide

>  <Synonyms> (531)
Sch-6783, SRG-95213, Proglycem

>  <Target> (531)
Potassium Channel

>  <Form> (531)
Free Base

>  <CAS> (531)
364-98-7

>  <URL> (531)
http://www.selleckchem.com/products/diazoxide.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/10232009592D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.5391    4.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8486    6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    6.0635    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4416    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6  9  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
 11 17  1  0  0  0  0
 12 18  2  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 21  2  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
 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  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (532)
1635

>  <Formula> (532)
C23H20N2O3S

>  <MolWeight> (532)
404.4815

>  <Cat> (532)
S4628

>  <Name> (532)
(+/-)-Sulfinpyrazone

>  <Synonyms> (532)
G-28315, NSC 75925

>  <Target> (532)
COX

>  <Form> (532)
Free Base

>  <CAS> (532)
57-96-5

>  <URL> (532)
http://www.selleckchem.com/products/sulfinpyrazone.html

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/10232009592D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.1838    2.1437    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6200    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    2.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4059    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  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
  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (533)
1636

>  <Formula> (533)
C7H11NO2

>  <MolWeight> (533)
141.16774

>  <Cat> (533)
S4626

>  <Name> (533)
Ethosuximide

>  <Synonyms> (533)
N/A

>  <Target> (533)
Calcium Channel

>  <Form> (533)
Free Base

>  <CAS> (533)
77-67-8

>  <URL> (533)
http://www.selleckchem.com/products/ethosuximide.html

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/10232009592D

 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> (534)
1637

>  <Formula> (534)
C17H20ClNO6S

>  <MolWeight> (534)
401.8618

>  <Cat> (534)
S4618

>  <Name> (534)
Fenoldopam (mesylate)

>  <Synonyms> (534)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (534)
Dopamine Receptor

>  <Form> (534)
mesylate

>  <CAS> (534)
67227-57-0

>  <URL> (534)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/10232009592D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6599    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.0112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    7.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    7.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3252    8.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  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
  5 19  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (535)
1638

>  <Formula> (535)
C18H28BrNO2

>  <MolWeight> (535)
370.32442

>  <Cat> (535)
S4617

>  <Name> (535)
Dextromethorphan (hydrobromide hydrate)

>  <Synonyms> (535)
Dextromethorphan hydrobromide monohydrate

>  <Target> (535)
AChR

>  <Form> (535)
hydrobromide

>  <CAS> (535)
6700-34-1

>  <URL> (535)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

$$$$
S4639 Brexpiprazole.cdx
csChFnd80/10232009592D

 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
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 10  5  1  0  0  0  0
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 28 23  1  0  0  0  0
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 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> (536)
1639

>  <Formula> (536)
C25H27N3O2S

>  <MolWeight> (536)
433.56578

>  <Cat> (536)
S4639

>  <Name> (536)
Brexpiprazole

>  <Synonyms> (536)
OPC-34712, OPC 34712, OPC34712

>  <Target> (536)
Dopamine Receptor

>  <Form> (536)
Free Base

>  <CAS> (536)
913611-97-9

>  <URL> (536)
http://www.selleckchem.com/products/brexpiprazole.html

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/10232009592D

 24 25  0  0  0  0  0  0  0  0999 V2000
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A   23
?1.5H2O?
M  END
>  <Mol_ID> (537)
1641

>  <Formula> (537)
C21H22ClNR

>  <MolWeight> (537)
323.85908

>  <Cat> (537)
S4635

>  <Name> (537)
Cyproheptadine hydrochloride

>  <Synonyms> (537)
Periactin hydrochloride, Peritol

>  <Target> (537)
5-HT Receptor

>  <Form> (537)
Hydrochloride Sesquihydrate

>  <CAS> (537)
41354-29-4

>  <URL> (537)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/10232009592D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
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 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  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
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (538)
1646

>  <Formula> (538)
C13H8F2O3

>  <MolWeight> (538)
250.1976264

>  <Cat> (538)
S4609

>  <Name> (538)
Diflunisal

>  <Synonyms> (538)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (538)
COX

>  <Form> (538)
Free Base

>  <CAS> (538)
22494-42-4

>  <URL> (538)
http://www.selleckchem.com/products/diflunisal.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/10232009592D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6628    0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8334    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233    7.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8328    8.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  2  0  0  0  0
 11  1  2  0  0  0  0
  8  2  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  2  0  0  0  0
 13  5  1  0  0  0  0
  6  7  1  0  0  0  0
 20  7  1  0  0  0  0
 14  8  2  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 12 17  1  0  0  0  0
 18 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 18 15  1  0  0  0  0
 17 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (539)
1649

>  <Formula> (539)
C19H18N2O4S

>  <MolWeight> (539)
370.42222

>  <Cat> (539)
S4656

>  <Name> (539)
Parecoxib

>  <Synonyms> (539)
SC-69124, Valus-P, Vorth-P

>  <Target> (539)
COX

>  <Form> (539)
Free Base

>  <CAS> (539)
198470-84-7

>  <URL> (539)
http://www.selleckchem.com/products/parecoxib.html

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/10232009592D

 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
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    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
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    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
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   13.3368    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    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
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   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
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 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 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> (540)
1652

>  <Formula> (540)
C20H37NaO7S

>  <MolWeight> (540)
444.55835

>  <Cat> (540)
S4588

>  <Name> (540)
Docusate Sodium

>  <Synonyms> (540)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (540)
Opioid Receptor

>  <Form> (540)
sodium salt

>  <CAS> (540)
577-11-7

>  <URL> (540)
http://www.selleckchem.com/products/docusate-sodium.html

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/10232009592D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.9398    2.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    4.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    5.2265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1872    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    5.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    6.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    6.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    0.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1300    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624    4.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753    3.5542    0.0000 C   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
  6  1  1  0  0  0  0
  3  2  2  0  0  0  0
 14  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  1  0  0  0  0
 11  4  2  0  0  0  0
 13  4  1  0  0  0  0
  5  9  1  1  0  0  0
  8  5  1  0  0  0  0
  7  6  2  0  0  0  0
 16  6  1  0  0  0  0
  8  7  1  0  0  0  0
 17  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 17 22  2  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
>  <Mol_ID> (541)
1653

>  <Formula> (541)
C17H16N2O3

>  <MolWeight> (541)
296.32054

>  <Cat> (541)
S4657

>  <Name> (541)
Eslicarbazepine Acetate

>  <Synonyms> (541)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (541)
Others

>  <Form> (541)
Free Base

>  <CAS> (541)
236395-14-5

>  <URL> (541)
http://www.selleckchem.com/products/eslicarbazepine-acetate.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/10232009592D

 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> (542)
1654

>  <Formula> (542)
C14H16N2

>  <MolWeight> (542)
212.29024

>  <Cat> (542)
S4650

>  <Name> (542)
Atipamezole

>  <Synonyms> (542)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (542)
Adrenergic Receptor

>  <Form> (542)
Free Base

>  <CAS> (542)
104054-27-5

>  <URL> (542)
http://www.selleckchem.com/products/atipamezole.html

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/10232009592D

 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> (543)
1655

>  <Formula> (543)
C14H17ClN2

>  <MolWeight> (543)
248.75118

>  <Cat> (543)
S4649

>  <Name> (543)
Atipamezole hydrochloride

>  <Synonyms> (543)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (543)
Adrenergic Receptor

>  <Form> (543)
hydrochloride

>  <CAS> (543)
104075-48-1

>  <URL> (543)
http://www.selleckchem.com/products/atipamezole-hydrochloride.html

$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/10232009592D

 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> (544)
1656

>  <Formula> (544)
C21H28BrNO3

>  <MolWeight> (544)
422.35592

>  <Cat> (544)
S4623

>  <Name> (544)
Methylbenactyzine Bromide

>  <Synonyms> (544)
Gastrimade, Noinarin, Paragone, Semulgin

>  <Target> (544)
AChR

>  <Form> (544)
bromide 

>  <CAS> (544)
3166-62-9

>  <URL> (544)
http://selleckchem.com/products/methylbenactyzine-bromide.html

$$$$
S4679 Terazosin.cdx
csChFnd80/10232009592D

 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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    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
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 14 18  1  0  0  0  0
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 17 20  1  0  0  0  0
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 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> (545)
1664

>  <Formula> (545)
C19H26ClN5O4

>  <MolWeight> (545)
423.89384

>  <Cat> (545)
S4679

>  <Name> (545)
Terazosin HCl 

>  <Synonyms> (545)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (545)
Adrenergic Receptor

>  <Form> (545)
hydrochloride

>  <CAS> (545)
63074-08-8

>  <URL> (545)
http://www.selleckchem.com/products/terazosin.html

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/10232009592D

 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
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    7.2731    0.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430    0.5369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (546)
1667

>  <Formula> (546)
C9H10Cl3N3O

>  <MolWeight> (546)
282.5542

>  <Cat> (546)
S4693

>  <Name> (546)
Guanfacine Hydrochloride

>  <Synonyms> (546)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (546)
5-HT Receptor

>  <Form> (546)
hydrochloride

>  <CAS> (546)
29110-48-3

>  <URL> (546)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/10232009592D

 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> (547)
1671

>  <Formula> (547)
C20H26ClNO2S2

>  <MolWeight> (547)
412.00894

>  <Cat> (547)
S4661

>  <Name> (547)
Tiagabine hydrochloride

>  <Synonyms> (547)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (547)
GABA Receptor

>  <Form> (547)
hydrochloride

>  <CAS> (547)
145821-59-6

>  <URL> (547)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/10232009592D

 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> (548)
1672

>  <Formula> (548)
C19H28BrNO3

>  <MolWeight> (548)
398.33452

>  <Cat> (548)
S4660

>  <Name> (548)
Glycopyrrolate

>  <Synonyms> (548)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (548)
AChR

>  <Form> (548)
bromide

>  <CAS> (548)
596-51-0

>  <URL> (548)
http://www.selleckchem.com/products/glycopyrrolate.html

$$$$
S4655 Sulpiride.cdx
csChFnd80/10232009592D

 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> (549)
1674

>  <Formula> (549)
C15H23N3O4S

>  <MolWeight> (549)
341.42582

>  <Cat> (549)
S4655

>  <Name> (549)
Sulpiride

>  <Synonyms> (549)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (549)
Dopamine Receptor

>  <Form> (549)
Free Base

>  <CAS> (549)
15676-16-1

>  <URL> (549)
http://www.selleckchem.com/products/sulpiride.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/10232009592D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    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
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   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
    7.2746    4.9000    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
    6.0622    2.8000    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
    1.2124    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
    9.6995    7.7000    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
    0.0000    4.9000    0.0000 Cl  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
  6  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 22 15  2  0  0  0  0
 20 18  2  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (550)
1675

>  <Formula> (550)
C18H15ClN2O2S

>  <MolWeight> (550)
358.8419

>  <Cat> (550)
S4651

>  <Name> (550)
Etoricoxib

>  <Synonyms> (550)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (550)
COX

>  <Form> (550)
Free  Base

>  <CAS> (550)
202409-33-4

>  <URL> (550)
http://www.selleckchem.com/products/etoricoxib.html

$$$$

csChFnd80/10232009592D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.3991    2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    3.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    3.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613    3.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    5.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9683    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0563    2.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.3881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3633    3.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    5.7404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.5374    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7256    4.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6254    3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1237    4.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446    5.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9777    2.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617    5.7408    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.4244    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
A   25
?3.5H2O?
M  END
>  <Mol_ID> (551)
1676

>  <Formula> (551)
C14H9N4NaO5R

>  <MolWeight> (551)
336.23483

>  <Cat> (551)
S4648

>  <Name> (551)
Dantrolene sodium hemiheptahydrate

>  <Synonyms> (551)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (551)
Calcium Channel

>  <Form> (551)
Sodium salt hemiheptahydrate

>  <CAS> (551)
24868-20-0

>  <URL> (551)
http://www.selleckchem.com/products/dantrolene-sodium.html

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/10232009592D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6325    4.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3497    2.8013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4200    6.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    1.2165    7.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0065    6.8173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    7.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6776    5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    8.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    8.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    9.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
 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
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 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> (552)
1678

>  <Formula> (552)
C20H21ClFNO3S

>  <MolWeight> (552)
409.9020432

>  <Cat> (552)
S4637

>  <Name> (552)
Prasugrel Hydrochloride

>  <Synonyms> (552)
Prasugrel HCl, LY 640315

>  <Target> (552)
P2 Receptor

>  <Form> (552)
hydrochloride

>  <CAS> (552)
389574-19-0

>  <URL> (552)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/10232009592D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.3010    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020    3.6322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2020    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    3.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0866    5.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4020    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    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  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
  5  9  1  0  0  0  0
  6 10  2  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
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  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
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (553)
1680

>  <Formula> (553)
C15H18O3

>  <MolWeight> (553)
246.30162

>  <Cat> (553)
S4682

>  <Name> (553)
Loxoprofen

>  <Synonyms> (553)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (553)
COX

>  <Form> (553)
Free Base

>  <CAS> (553)
68767-14-6

>  <URL> (553)
http://www.selleckchem.com/products/loxoprofen.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/10232009592D

 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
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    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
    2.4249    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6995    3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   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
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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  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
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 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> (554)
1686

>  <Formula> (554)
C20H23ClN2O5

>  <MolWeight> (554)
406.86002

>  <Cat> (554)
S4696

>  <Name> (554)
arbinoxaMine Maleate

>  <Synonyms> (554)
N/A

>  <Target> (554)
Histamine Receptor

>  <Form> (554)
maleate

>  <CAS> (554)
3505-38-2

>  <URL> (554)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/10232009592D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    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
  5  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
M  END
>  <Mol_ID> (555)
1687

>  <Formula> (555)
C9H12ClNO2

>  <MolWeight> (555)
201.65008

>  <Cat> (555)
S4669

>  <Name> (555)
Benzocaine hydrochloride

>  <Synonyms> (555)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (555)
Sodium Channel

>  <Form> (555)
hydrochloride

>  <CAS> (555)
23239-88-5

>  <URL> (555)
http://www.selleckchem.com/products/benzocaine-hydrochloride.html

$$$$
S4668 Procaine.cdx
csChFnd80/10232009592D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    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    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    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
    7.2745    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1001    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
    9.6993    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.9000    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
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  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
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 10 12  1  0  0  0  0
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 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> (556)
1688

>  <Formula> (556)
C13H20N2O2

>  <MolWeight> (556)
236.3101

>  <Cat> (556)
S4668

>  <Name> (556)
Procaine

>  <Synonyms> (556)
Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

>  <Target> (556)
Sodium Channel

>  <Form> (556)
Free Base

>  <CAS> (556)
59-46-1

>  <URL> (556)
http://www.selleckchem.com/products/procaine.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/10232009592D

 18 17  0  0  0  0  0  0  0  0999 V2000
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    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  3  4  2  0  0  0  0
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 13 14  1  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (557)
1689

>  <Formula> (557)
C14H23ClN2O

>  <MolWeight> (557)
270.79822

>  <Cat> (557)
S4667

>  <Name> (557)
Lidocaine hydrochloride

>  <Synonyms> (557)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (557)
Others

>  <Form> (557)
hydrochloride

>  <CAS> (557)
73-78-9

>  <URL> (557)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/10232009592D

 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
    6.0496    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    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> (558)
1690

>  <Formula> (558)
C19H27NO3

>  <MolWeight> (558)
317.42258

>  <Cat> (558)
S1789

>  <Name> (558)
Tetrabenazine (Nitoman, Xenazine)

>  <Synonyms> (558)
N/A

>  <Target> (558)
5-alpha Reductase

>  <Form> (558)
Free Base

>  <CAS> (558)
58-46-8

>  <URL> (558)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

$$$$
Atazanavir.cdx
csChFnd80/10232009592D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    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
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    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
  4  6  1  0  0  0  0
  6  7  1  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
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 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  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
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 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 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (559)
1694

>  <Formula> (559)
C38H52N6O7

>  <MolWeight> (559)
704.85548

>  <Cat> (559)
S4662

>  <Name> (559)
Atazanavir

>  <Synonyms> (559)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (559)
HIV Protease

>  <Form> (559)
Free Base

>  <CAS> (559)
198904-31-3

>  <URL> (559)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/10232009592D

 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
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   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
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (560)
1700

>  <Formula> (560)
C26H28N2

>  <MolWeight> (560)
368.51392

>  <Cat> (560)
S4727

>  <Name> (560)
Cinnarizine

>  <Synonyms> (560)
Stugeron|Dimitronal|Stutgin|Cinarizine

>  <Target> (560)
Calcium Channel

>  <Form> (560)
Free Base

>  <CAS> (560)
298-57-7

>  <URL> (560)
http://www.selleckchem.com/products/cinnarizine.html

$$$$
S4716 Evans Blue.cdx
csChFnd80/10232009592D

 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
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   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
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   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
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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
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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
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 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> (561)
1701

>  <Formula> (561)
C34H24N6Na4O14S4

>  <MolWeight> (561)
960.80524

>  <Cat> (561)
S4716

>  <Name> (561)
Evans Blue

>  <Synonyms> (561)
Direct Blue 53

>  <Target> (561)
GluR

>  <Form> (561)
sodium salt

>  <CAS> (561)
314-13-6

>  <URL> (561)
http://www.selleckchem.com/products/evans-blue.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/10232009592D

 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> (562)
1703

>  <Formula> (562)
C10H7NO3

>  <MolWeight> (562)
189.16748

>  <Cat> (562)
S4719

>  <Name> (562)
Kynurenic acid

>  <Synonyms> (562)
Quinurenic acid|Kynurenate

>  <Target> (562)
Others

>  <Form> (562)
Free Base

>  <CAS> (562)
492-27-3

>  <URL> (562)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4717 Isatin.cdx
csChFnd80/10232009592D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    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
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (563)
1705

>  <Formula> (563)
C8H5NO2

>  <MolWeight> (563)
147.1308

>  <Cat> (563)
S4717

>  <Name> (563)
Isatin

>  <Synonyms> (563)
2,3-Indolinedione

>  <Target> (563)
MAO

>  <Form> (563)
Free Base

>  <CAS> (563)
91-56-5

>  <URL> (563)
http://www.selleckchem.com/products/isatin.html

$$$$
S4715 Benzamide.cdx
csChFnd80/10232009592D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    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
    0.0000    2.4250    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  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
M  END
>  <Mol_ID> (564)
1706

>  <Formula> (564)
C7H7NO

>  <MolWeight> (564)
121.13658

>  <Cat> (564)
S4715

>  <Name> (564)
Benzamide

>  <Synonyms> (564)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (564)
Others

>  <Form> (564)
Free Base

>  <CAS> (564)
55-21-0

>  <URL> (564)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4718 Acetylcholine iodide.cdx
csChFnd80/10232009592D

 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> (565)
1708

>  <Formula> (565)
C7H16INO2

>  <MolWeight> (565)
273.11191

>  <Cat> (565)
S4718

>  <Name> (565)
Acetylcholine iodide

>  <Synonyms> (565)
Acetylcolina

>  <Target> (565)
Others

>  <Form> (565)
iodide salt

>  <CAS> (565)
2260-50-6

>  <URL> (565)
http://www.selleckchem.com/products/acetylcholine-iodide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/10232009592D

 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> (566)
1709

>  <Formula> (566)
C10H20O

>  <MolWeight> (566)
156.2652

>  <Cat> (566)
S4714

>  <Name> (566)
(-)-Menthol

>  <Synonyms> (566)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (566)
Others

>  <Form> (566)
Free Base

>  <CAS> (566)
2216-51-5

>  <URL> (566)
http://www.selleckchem.com/products/-menthol.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/10232009592D

 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
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 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (567)
1717

>  <Formula> (567)
C21H26ClN3OS

>  <MolWeight> (567)
403.96864

>  <Cat> (567)
S4731

>  <Name> (567)
Perphenazine

>  <Synonyms> (567)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (567)
Dopamine Receptor

>  <Form> (567)
Free Base

>  <CAS> (567)
58-39-9

>  <URL> (567)
http://www.selleckchem.com/products/perphenazine.html

$$$$
Prochlorperazine dimaleate salt.cdx
csChFnd80/10232009592D

 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
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   12.4802    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6895    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2753    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  2  1  0  0  0  0
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 17 18  1  0  0  0  0
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 38 40  2  0  0  0  0
 34 41  2  0  0  0  0
M  END
>  <Mol_ID> (568)
1718

>  <Formula> (568)
C28H32ClN3O8S

>  <MolWeight> (568)
606.08698

>  <Cat> (568)
S4631

>  <Name> (568)
Prochlorperazine dimaleate salt

>  <Synonyms> (568)
Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (568)
Dopamine Receptor

>  <Form> (568)
dimaleate

>  <CAS> (568)
30718

>  <URL> (568)
http://www.selleckchem.com/products/prochlorperazine.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/10232009592D

 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
    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
    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 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
    3.6373    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
    4.0353    0.1664    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
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  8  9  1  0  0  0  0
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 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (569)
1719

>  <Formula> (569)
C12H16ClN

>  <MolWeight> (569)
209.71514

>  <Cat> (569)
S4732

>  <Name> (569)
MPTP hydrochloride

>  <Synonyms> (569)
N/A

>  <Target> (569)
Dopamine Receptor

>  <Form> (569)
hydrochloride

>  <CAS> (569)
23007-85-4

>  <URL> (569)
http://www.selleckchem.com/products/mptp-hydrochloride.html

$$$$
S4734 Retigabine 2HCl.cdx
csChFnd80/10232009592D

 24 23  0  0  0  0  0  0  0  0999 V2000
   12.5294    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7418    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3791    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3791    2.8000    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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 11 12  1  0  0  0  0
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 21 22  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (570)
1722

>  <Formula> (570)
C16H20Cl2FN3O2

>  <MolWeight> (570)
376.2533032

>  <Cat> (570)
S4734

>  <Name> (570)
Retigabine 2HCl

>  <Synonyms> (570)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid (2HCl), D-23129 2HCl

>  <Target> (570)
Potassium Channel

>  <Form> (570)
dihydrochloride

>  <CAS> (570)
150812-13-8

>  <URL> (570)
http://www.selleckchem.com/products/retigabine-2hcl.html

$$$$
S4733 Retigabine.cdx
csChFnd80/10232009592D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   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
    1.2124    2.8000    0.0000 O   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
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    2.1000    0.0000 N   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
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  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  6 20  1  0  0  0  0
  2  5  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (571)
1724

>  <Formula> (571)
C16H18FN3O2

>  <MolWeight> (571)
303.3314232

>  <Cat> (571)
S4733

>  <Name> (571)
Retigabine

>  <Synonyms> (571)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid|D-23129

>  <Target> (571)
Potassium Channel

>  <Form> (571)
Free Base

>  <CAS> (571)
150812-12-7

>  <URL> (571)
http://www.selleckchem.com/products/retigabine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/10232009592D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0821    3.4730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3033    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5752    6.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4985    5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0875    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329    6.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    2.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    6.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3642    8.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    8.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 14  1  1  0  0  0
 13 19  1  1  0  0  0
 15 20  1  0  0  0  0
 15 32  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  1  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <Mol_ID> (572)
1727

>  <Formula> (572)
C30H52O3

>  <MolWeight> (572)
460.73208

>  <Cat> (572)
S4746

>  <Name> (572)
(20S)-Protopanaxadiol

>  <Synonyms> (572)
20-Epiprotopanaxadiol

>  <Target> (572)
Others

>  <Form> (572)
Free Base

>  <CAS> (572)
30636-90-9

>  <URL> (572)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/10232009592D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  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
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (573)
1728

>  <Formula> (573)
C14H12O4

>  <MolWeight> (573)
244.24268

>  <Cat> (573)
S4739

>  <Name> (573)
Oxyresveratrol

>  <Synonyms> (573)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (573)
Others

>  <Form> (573)
Free Base

>  <CAS> (573)
29700-22-9

>  <URL> (573)
http://www.selleckchem.com/products/oxyresveratrol.html

$$$$
S4749 Citalopram HBr.cdx
csChFnd80/10232009592D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.1812    5.1159    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    2.1544    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  5  1  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
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  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
 13 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
 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
 20 24  3  0  0  0  0
M  END
>  <Mol_ID> (574)
1735

>  <Formula> (574)
C20H22BrFN2O

>  <MolWeight> (574)
405.3038832

>  <Cat> (574)
S4749

>  <Name> (574)
Citalopram HBr

>  <Synonyms> (574)
Nitalapram HBr, Prepram HBr, Bonitrile HBr, Lu 10-171 HBr

>  <Target> (574)
5-HT Receptor

>  <Form> (574)
hydrobromide

>  <CAS> (574)
59729-32-7

>  <URL> (574)
http://www.selleckchem.com/products/citalopram-hbr.html

$$$$
S4748 Ondansetron HCl.cdx
csChFnd80/10232009592D

 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
    5.2274    4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550    2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    3.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    5.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657    1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    3.9228    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7693    6.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    3.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    5.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    4.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4117    3.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5487    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6880    4.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9192    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5051    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6192    3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813    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  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
  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
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (575)
1736

>  <Formula> (575)
C18H24ClN3O3

>  <MolWeight> (575)
365.85446

>  <Cat> (575)
S4748

>  <Name> (575)
Ondansetron Hydrochloride Dihydrate

>  <Synonyms> (575)
N/A

>  <Target> (575)
5-HT Receptor

>  <Form> (575)
hydrochloride

>  <CAS> (575)
103639-04-9

>  <URL> (575)
http://www.selleckchem.com/products/ondansetron-hcl.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/10232009592D

 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
    4.8583    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2803    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0636    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    5.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6109    2.3597    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    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155    4.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4323    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508    5.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4208    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    6.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    5.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    1.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    3.5025    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 10  1  1  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  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 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
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
  2 27  1  1  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (576)
1737

>  <Formula> (576)
C21H30O4

>  <MolWeight> (576)
346.4605

>  <Cat> (576)
S4752

>  <Name> (576)
Corticosterone

>  <Synonyms> (576)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (576)
Glucocorticoid Receptor

>  <Form> (576)
Free Base

>  <CAS> (576)
50-22-6

>  <URL> (576)
http://www.selleckchem.com/products/corticosterone.html

$$$$
S4751 Cisapride.cdx
csChFnd80/10232009592D

 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
    2.4221    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    3.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    5.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    4.2025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0011    4.1958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2794    5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    5.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7045    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    6.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1336    5.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3449    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5568    5.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7685    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   18.1964    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081    8.4075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9068    3.2447    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  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
 12  7  1  1  0  0  0
  9 13  1  0  0  0  0
  9 10  2  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  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 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> (577)
1738

>  <Formula> (577)
C23H31ClFN3O5

>  <MolWeight> (577)
483.9607432

>  <Cat> (577)
S4751

>  <Name> (577)
Cisapride hydrate

>  <Synonyms> (577)
Propulsid, Alimix, Propulsin, Enteropride, Kinestase

>  <Target> (577)
5-HT Receptor

>  <Form> (577)
hydrate

>  <CAS> (577)
260779-88-2

>  <URL> (577)
http://www.selleckchem.com/products/cisapride.html

$$$$
Azatadine dimaleate.cdx
csChFnd80/10232009592D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.0965    7.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    8.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    8.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    4.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    6.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    5.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.0770    9.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   10.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   12.9699    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
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.9021    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
 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
 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> (578)
1741

>  <Formula> (578)
C28H30N2O8

>  <MolWeight> (578)
522.5464

>  <Cat> (578)
S3186

>  <Name> (578)
Azatadine dimaleate

>  <Synonyms> (578)
SCH10649

>  <Target> (578)
Histamine Receptor

>  <Form> (578)
Dimaleate

>  <CAS> (578)
3978-86-7

>  <URL> (578)
http://www.selleckchem.com/products/azatadine-dimaleate.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/10232009592D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    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
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  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  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  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
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (579)
1749

>  <Formula> (579)
C18H16O8

>  <MolWeight> (579)
360.31484

>  <Cat> (579)
S3612

>  <Name> (579)
Rosmarinic acid

>  <Synonyms> (579)
Rosemary acid

>  <Target> (579)
IKK ¦Â

>  <Form> (579)
free base

>  <CAS> (579)
20283-92-5

>  <URL> (579)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3605 Borneol.cdx
csChFnd80/10232009592D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6382    1.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7767    3.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    1.1012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    2.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9219    4.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    3.5671    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  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  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (580)
1751

>  <Formula> (580)
C10H18O

>  <MolWeight> (580)
154.24932

>  <Cat> (580)
S3605

>  <Name> (580)
Borneol

>  <Synonyms> (580)
N/A

>  <Target> (580)
TRPM8

>  <Form> (580)
free base

>  <CAS> (580)
507-70-0

>  <URL> (580)
http://www.selleckchem.com/products/borneol.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/10232009592D

 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
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.8785    6.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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> (581)
1757

>  <Formula> (581)
C19H22ClN

>  <MolWeight> (581)
299.83768

>  <Cat> (581)
S3698

>  <Name> (581)
Nortriptyline hydrochloride

>  <Synonyms> (581)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (581)
Kv channels

>  <Form> (581)
hydrochloride

>  <CAS> (581)
894-71-3

>  <URL> (581)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3700 DHBP (dibromide).cdx
csChFnd80/10232009592D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9532    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1656    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1656    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3812    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3859    4.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5983    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606    0.7746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.6049    4.2005    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2746    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8183    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0308    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2432    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4556    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6681    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8805    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0929    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790    2.3289    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   15.8561    2.5476    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (582)
1758

>  <Formula> (582)
C24H38Br2N2

>  <MolWeight> (582)
514.37992

>  <Cat> (582)
S3700

>  <Name> (582)
DHBP dibromide

>  <Synonyms> (582)
1,1'-diheptyl-4,4'-bipyridinium dibromide

>  <Target> (582)
Others

>  <Form> (582)
dibromide

>  <CAS> (582)
1555692

>  <URL> (582)
http://www.selleckchem.com/products/dhbp-dibromide.html

$$$$
S3701 Benactyzine hydrochloride.cdx
csChFnd80/10232009592D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6286    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    4.2023    0.0000 O   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
    7.2768    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5163    1.5549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    3.4998    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
  4  5  1  0  0  0  0
  4  6  2  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
 11 13  1  0  0  0  0
  2 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  2  1  0  0  0  0
  3 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  3  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (583)
1759

>  <Formula> (583)
C20H26ClNO3

>  <MolWeight> (583)
363.87834

>  <Cat> (583)
S3701

>  <Name> (583)
Benactyzine hydrochloride

>  <Synonyms> (583)
N/A

>  <Target> (583)
AChR

>  <Form> (583)
hydrochloride

>  <CAS> (583)
57-37-4

>  <URL> (583)
http://www.selleckchem.com/products/benactyzine-hydrochloride.html

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/10232009592D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6263    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2580    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6815    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    0.6953    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
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (584)
1762

>  <Formula> (584)
C15H10O3

>  <MolWeight> (584)
238.2381

>  <Cat> (584)
S3634

>  <Name> (584)
6-Hydroxyflavone (6-HF)

>  <Synonyms> (584)
N/A

>  <Target> (584)
GABAA receptors

>  <Form> (584)
free base

>  <CAS> (584)
6665-83-4

>  <URL> (584)
http://www.selleckchem.com/products/6-hydroxyflavone-6-hf.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/10232009592D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 35  1  0  0  0  0
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M  END
>  <Mol_ID> (585)
1763

>  <Formula> (585)
C48H78O19

>  <MolWeight> (585)
959.12152

>  <Cat> (585)
S3616

>  <Name> (585)
Asiaticoside

>  <Synonyms> (585)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (585)
Others

>  <Form> (585)
free base

>  <CAS> (585)
16830-15-2

>  <URL> (585)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/10232009592D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    4.8498    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (586)
1764

>  <Formula> (586)
C30H52O4

>  <MolWeight> (586)
476.73148

>  <Cat> (586)
S3617

>  <Name> (586)
(20S)-Protopanaxatriol

>  <Synonyms> (586)
g-PPT, 20(S)-APPT

>  <Target> (586)
GR,ER

>  <Form> (586)
free base

>  <CAS> (586)
34080-08-5

>  <URL> (586)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/10232009592D

 65 69  0  0  0  0  0  0  0  0999 V2000
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 31  2  1  0  0  0  0
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 16  5  1  0  0  0  0
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 17  6  1  0  0  0  0
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 18  7  1  0  0  0  0
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 20 60  1  6  0  0  0
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 39 24  1  0  0  0  0
 37 26  1  0  0  0  0
 40 26  1  0  0  0  0
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 30 29  1  1  0  0  0
 30 38  1  0  0  0  0
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 38 33  1  0  0  0  0
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 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (587)
1767

>  <Formula> (587)
C42H68N2O16

>  <MolWeight> (587)
856.99312

>  <Cat> (587)
S3622

>  <Name> (587)
Diammonium Glycyrrhizinate

>  <Synonyms> (587)
N/A

>  <Target> (587)
Others

>  <Form> (587)
ammonium salt 

>  <CAS> (587)
79165-06-3

>  <URL> (587)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/10232009592D

 47 53  0  0  0  0  0  0  0  0999 V2000
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   10.9119    6.3000    0.0000 N   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
   12.1244    8.4000    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
    8.4870    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
    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 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 O   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
    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
    1.7249    7.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 H   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
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    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
 10  2  1  0  0  0  0
  9 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
 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
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 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 15  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 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
 31 35  1  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
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 10 42  1  0  0  0  0
 42 39  1  0  0  0  0
 10 43  1  1  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 46  1  6  0  0  0
 18 47  1  0  0  0  0
M  END
>  <Mol_ID> (588)
1768

>  <Formula> (588)
C37H40N2O6

>  <MolWeight> (588)
608.7233

>  <Cat> (588)
S3611

>  <Name> (588)
(+)-Fangchinoline

>  <Synonyms> (588)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (588)
Others

>  <Form> (588)
free base

>  <CAS> (588)
436-77-1

>  <URL> (588)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/10232009592D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8440    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2998    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  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  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
M  END
>  <Mol_ID> (589)
1771

>  <Formula> (589)
C9H10O5

>  <MolWeight> (589)
198.1727

>  <Cat> (589)
S3629

>  <Name> (589)
Syringic acid

>  <Synonyms> (589)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (589)
Others

>  <Form> (589)
free base

>  <CAS> (589)
530-57-4

>  <URL> (589)
http://www.selleckchem.com/products/syringic-acid.html

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/10232009592D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (590)
1775

>  <Formula> (590)
C7H5NO4

>  <MolWeight> (590)
167.1189

>  <Cat> (590)
S3624

>  <Name> (590)
Quinolinic acid

>  <Synonyms> (590)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (590)
NMDAR

>  <Form> (590)
free base

>  <CAS> (590)
89-00-9

>  <URL> (590)
http://www.selleckchem.com/products/quinolinic-acid.html

$$$$
S3625 Tyramine.cdx
csChFnd80/10232009592D

 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> (591)
1776

>  <Formula> (591)
C8H11NO

>  <MolWeight> (591)
137.17904

>  <Cat> (591)
S3625

>  <Name> (591)
Tyramine

>  <Synonyms> (591)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (591)
Others

>  <Form> (591)
free base

>  <CAS> (591)
51-67-2

>  <URL> (591)
http://www.selleckchem.com/products/tyramine.html

$$$$
S3627 Tryptamine.cdx
csChFnd80/10232009592D

 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> (592)
1778

>  <Formula> (592)
C10H12N2

>  <MolWeight> (592)
160.21568

>  <Cat> (592)
S3627

>  <Name> (592)
Tryptamine

>  <Synonyms> (592)
N/A

>  <Target> (592)
5-HT receptor

>  <Form> (592)
free base

>  <CAS> (592)
61-54-1

>  <URL> (592)
http://www.selleckchem.com/products/tryptamine.html

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/10232009592D

 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> (593)
1779

>  <Formula> (593)
C8H18ClNO2

>  <MolWeight> (593)
195.68702

>  <Cat> (593)
S3684

>  <Name> (593)
Methacholine chloride

>  <Synonyms> (593)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (593)
muscarinic receptor

>  <Form> (593)
chloride

>  <CAS> (593)
62-51-1

>  <URL> (593)
http://www.selleckchem.com/products/methacholine-chloride.html

$$$$
S3704 4-Methylbenzylidene camphor.cdx
csChFnd80/10232009592D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.6720    5.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3105    7.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    5.9096    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2747    8.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991    7.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    2.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    5.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8274    3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5275    2.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    3.8672    0.0000 C   0  0  0  0  0  0  0  0  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  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  8  1  0  0  0  0
  5 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
 12 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
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
M  END
>  <Mol_ID> (594)
1781

>  <Formula> (594)
C18H22O

>  <MolWeight> (594)
254.36668

>  <Cat> (594)
S3704

>  <Name> (594)
4-Methylbenzylidene camphor

>  <Synonyms> (594)
Enzacamene, 4-MBC

>  <Target> (594)
Others

>  <Form> (594)
free base

>  <CAS> (594)
36861-47-9

>  <URL> (594)
http://www.selleckchem.com/products/4-methylbenzylidene-camphor.html

$$$$
S3674 Levamlodipine.cdx
csChFnd80/10232009592D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6198    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    2.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9910    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8594    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  6  0  0  0
 13  4  1  0  0  0  0
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 16  5  1  0  0  0  0
 12  7  2  0  0  0  0
 14  7  1  0  0  0  0
 11  8  2  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 19  9  2  0  0  0  0
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 21 10  2  0  0  0  0
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 27 23  1  0  0  0  0
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M  END
>  <Mol_ID> (595)
1793

>  <Formula> (595)
C20H25ClN2O5

>  <MolWeight> (595)
408.8759

>  <Cat> (595)
S3674

>  <Name> (595)
Levamlodipine

>  <Synonyms> (595)
S-amlodipine

>  <Target> (595)
calcium channel

>  <Form> (595)
free base

>  <CAS> (595)
103129-82-4

>  <URL> (595)
http://www.selleckchem.com/products/levamlodipine.html

$$$$
S3665 Trolox.cdx
csChFnd80/10232009592D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
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M  END
>  <Mol_ID> (596)
1794

>  <Formula> (596)
C14H18O4

>  <MolWeight> (596)
250.29032

>  <Cat> (596)
S3665

>  <Name> (596)
Trolox

>  <Synonyms> (596)
N/A

>  <Target> (596)
Vitamin

>  <Form> (596)
free base

>  <CAS> (596)
53188-07-1

>  <URL> (596)
http://www.selleckchem.com/products/trolox.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/10232009592D

 22 23  0  0  0  0  0  0  0  0999 V2000
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 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (597)
1795

>  <Formula> (597)
C19H22ClNO

>  <MolWeight> (597)
315.83708

>  <Cat> (597)
S3120

>  <Name> (597)
Doxepin hydrochloride

>  <Synonyms> (597)
N/A

>  <Target> (597)
CYP2D6

>  <Form> (597)
hydrochloride

>  <CAS> (597)
1229-29-4

>  <URL> (597)
http://www.selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/10232009592D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
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  6 10  1  0  0  0  0
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  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (598)
1797

>  <Formula> (598)
C11H14ClN

>  <MolWeight> (598)
195.68856

>  <Cat> (598)
S3690

>  <Name> (598)
Pargyline hydrochloride

>  <Synonyms> (598)
Pargylamine hydrochloride

>  <Target> (598)
monoamine oxidase (MAO)-B

>  <Form> (598)
hydrochloride 

>  <CAS> (598)
306-07-0

>  <URL> (598)
http://www.selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3640 Methoxyphenamine (Hydrochloride).cdx
csChFnd80/10232009592D

 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
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    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
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    0.0024    2.0937    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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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
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  8 10  1  0  0  0  0
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 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (599)
1811

>  <Formula> (599)
C11H18ClNO

>  <MolWeight> (599)
215.71972

>  <Cat> (599)
S3640

>  <Name> (599)
Methoxyphenamine Hydrochloride

>  <Synonyms> (599)
2-methoxy-N-methylamphetamine Hydrochloride, OMMA Hydrochloride

>  <Target> (599)
 ¦Â-adrenergic receptor

>  <Form> (599)
hydrochloride

>  <CAS> (599)
1347292

>  <URL> (599)
http://www.selleckchem.com/products/methoxyphenamine-hydrochloride.html

$$$$
S3727 Vilanterol Trifenate.cdx
csChFnd80/10232009592D

 54 57  0  0  0  0  0  0  0  0999 V2000
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   11.8578    9.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578    6.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702   10.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702   11.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578   12.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454   11.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454   10.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454    6.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454    4.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702    4.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702    6.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 18 19  1  0  0  0  0
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 29 23  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  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 38  2  0  0  0  0
 38 33  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 42  1  0  0  0  0
 40 53  2  0  0  0  0
 40 54  1  0  0  0  0
M  END
>  <Mol_ID> (600)
1817

>  <Formula> (600)
C44H49Cl2NO7

>  <MolWeight> (600)
774.76836

>  <Cat> (600)
S3727

>  <Name> (600)
Vilanterol Trifenate

>  <Synonyms> (600)
GW642444M Trifenate

>  <Target> (600)
¦Â2-adrenoceptor

>  <Form> (600)
trifenatate

>  <CAS> (600)
503070-58-4

>  <URL> (600)
http://www.selleckchem.com/products/vilanterol-trifenate.html

$$$$
S3656 Piribedil.cdx
csChFnd80/10232009592D

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.9049    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2369    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2351    2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6985    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
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  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
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 15 16  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (601)
1819

>  <Formula> (601)
C16H18N4O2

>  <MolWeight> (601)
298.33972

>  <Cat> (601)
S3656

>  <Name> (601)
Piribedil

>  <Synonyms> (601)
Trivastal, Trivastan

>  <Target> (601)
D3 receptor,adrenoceptor ¦Á2,D2 receptor

>  <Form> (601)
free base

>  <CAS> (601)
622744

>  <URL> (601)
http://www.selleckchem.com/products/piribedil.html

$$$$
S3663 Afloqualone.cdx
csChFnd80/10232009592D

 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
    6.0865    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4998    0.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4408    2.1152    0.0000 C   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
  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
  8 15  1  0  0  0  0
  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> (602)
1823

>  <Formula> (602)
C16H14FN3O

>  <MolWeight> (602)
283.3002632

>  <Cat> (602)
S3663

>  <Name> (602)
Afloqualone

>  <Synonyms> (602)
HQ-495

>  <Target> (602)
GABAA ¦Â receptor

>  <Form> (602)
free base

>  <CAS> (602)
56287-74-2

>  <URL> (602)
http://www.selleckchem.com/products/afloqualone.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/10232009592D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    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
  3  5  1  0  0  0  0
  4  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
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (603)
1829

>  <Formula> (603)
C7H22Cl3N3

>  <MolWeight> (603)
254.62868

>  <Cat> (603)
S3653

>  <Name> (603)
Spermidine trihydrochloride

>  <Synonyms> (603)
 	4-Azaoctamethylenediamine trihydrochloride

>  <Target> (603)
NMDAR,Autophagy

>  <Form> (603)
trihydrochloride

>  <CAS> (603)
334-50-9

>  <URL> (603)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3723 Ramosetron  Hydrochloride.cdx
csChFnd80/10232009592D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7486    2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    4.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    3.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4478    3.0041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2402    0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    5.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527    2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495    4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8682    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (604)
1837

>  <Formula> (604)
C17H18ClN3O

>  <MolWeight> (604)
315.79732

>  <Cat> (604)
S3723

>  <Name> (604)
Ramosetron Hydrochloride

>  <Synonyms> (604)
YM-060

>  <Target> (604)
5-HT3 receptor

>  <Form> (604)
hydrochloride

>  <CAS> (604)
132907-72-3

>  <URL> (604)
http://www.selleckchem.com/products/ramosetron-hydrochloride.html

$$$$
S3735 Umeclidinium bromide.cdx
csChFnd80/10232009592D

 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
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    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> (605)
1839

>  <Formula> (605)
C29H34BrNO2

>  <MolWeight> (605)
508.48976

>  <Cat> (605)
S3735

>  <Name> (605)
Umeclidinium bromide

>  <Synonyms> (605)
N/A

>  <Target> (605)
mAChR

>  <Form> (605)
bromide

>  <CAS> (605)
869113-09-7

>  <URL> (605)
http://www.selleckchem.com/products/umeclidinium-bromide.html

$$$$
S3682 Ethyl 3-Aminobenzoate methanesulfonate.cdx
csChFnd80/10232009592D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4398    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    4.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    5.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    3.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    3.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3468    1.5003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7468    1.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3537    0.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399    2.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (606)
1842

>  <Formula> (606)
C10H15NO5S

>  <MolWeight> (606)
261.2948

>  <Cat> (606)
S3682

>  <Name> (606)
Ethyl 3-Aminobenzoate methanesulfonate

>  <Synonyms> (606)
Ethyl m-Aminobenzoate, NSC 93790, Tricaine methanesulfonate

>  <Target> (606)
voltage-dependent Na+-channels

>  <Form> (606)
methanesulfonate

>  <CAS> (606)
886-86-2

>  <URL> (606)
http://www.selleckchem.com/products/ethyl-3-aminobenzoate-methanesulfonate.html

$$$$
S3706 Sarpogrelate hydrochloride.cdx
csChFnd80/10232009592D

 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> (607)
1844

>  <Formula> (607)
C24H32ClNO6

>  <MolWeight> (607)
465.96698

>  <Cat> (607)
S3706

>  <Name> (607)
Sarpogrelate hydrochloride

>  <Synonyms> (607)
MCI-9042

>  <Target> (607)
5-HT2A, 5-HT2C, 5-HT2B

>  <Form> (607)
hydrochloride

>  <CAS> (607)
135159-51-2

>  <URL> (607)
http://www.selleckchem.com/products/sarpogrelate-hydrochloride.html

$$$$
S3716 Flibanserin.cdx
csChFnd80/10232009592D

 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> (608)
1848

>  <Formula> (608)
C20H21F3N4O

>  <MolWeight> (608)
390.4021496

>  <Cat> (608)
S3716

>  <Name> (608)
Flibanserin

>  <Synonyms> (608)
BIMT-17, BIMT-17-BS

>  <Target> (608)
5-HT1A receptor.D4 receptor,5-HT2A receptor

>  <Form> (608)
free base

>  <CAS> (608)
167933-07-5

>  <URL> (608)
http://www.selleckchem.com/products/flibanserin.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/10232009592D

 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> (609)
1862

>  <Formula> (609)
C13H14N2R2

>  <MolWeight> (609)
198.26366

>  <Cat> (609)
S3639

>  <Name> (609)
Tacrine hydrochloride hydrate

>  <Synonyms> (609)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (609)
cholinesterase

>  <Form> (609)
hydrochloride hydrate

>  <CAS> (609)
206658-92-6

>  <URL> (609)
http://www.selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S3664 Flupenthixol dihydrochloride.cdx
csChFnd80/10232009592D

 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
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 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (610)
1864

>  <Formula> (610)
C23H27Cl2F3N2OS

>  <MolWeight> (610)
507.4394896

>  <Cat> (610)
S3664

>  <Name> (610)
Flupenthixol dihydrochloride

>  <Synonyms> (610)
N/A

>  <Target> (610)
dopamine receptors

>  <Form> (610)
dihydrochloride

>  <CAS> (610)
51529-01-2

>  <URL> (610)
http://www.selleckchem.com/products/flupenthixol-dihydrochloride.html

$$$$
S4760 (2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (611)
1868

>  <Formula> (611)
C63H112O42

>  <MolWeight> (611)
1541.53818

>  <Cat> (611)
S4760

>  <Name> (611)
(2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD)

>  <Synonyms> (611)
HP-¦Â-cyclodextrin

>  <Target> (611)
amyloid-¦Â aggregation

>  <Form> (611)
free base

>  <CAS> (611)
128446-35-5

>  <URL> (611)
http://www.selleckchem.com/products/2-hydroxypropyl-beta-cyclodextrin-hp-beta-cd.html

$$$$
S3643 Amitraz.cdx
csChFnd80/10232009592D

 22 23  0  0  0  0  0  0  0  0999 V2000
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   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
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  1  3  2  0  0  0  0
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  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
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 10 12  1  0  0  0  0
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 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> (612)
1871

>  <Formula> (612)
C19H23N3

>  <MolWeight> (612)
293.40602

>  <Cat> (612)
S3643

>  <Name> (612)
Amitraz

>  <Synonyms> (612)
NSC 324552

>  <Target> (612)
¦Á2 adrenergic receptor

>  <Form> (612)
free base

>  <CAS> (612)
33089-61-1

>  <URL> (612)
http://www.selleckchem.com/products/amitraz.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/10232009592D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.7438    9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8675   11.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   11.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1539    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7077    0.0000    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 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  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
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  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
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  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
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 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
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 16 38  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  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
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (613)
1875

>  <Formula> (613)
C26H45NO6S

>  <MolWeight> (613)
499.7036

>  <Cat> (613)
S3654

>  <Name> (613)
Tauroursodeoxycholic Acid

>  <Synonyms> (613)
N/A

>  <Target> (613)
Others

>  <Form> (613)
free base

>  <CAS> (613)
14605-22-2

>  <URL> (613)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/10232009592D

 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
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    8.4871    4.2000    0.0000 O   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
    6.0621    0.0000    0.0000 O   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    4.2000    0.0000 O   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
    9.6994    4.8998    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
   10.9119    0.0000    0.0000 O   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
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    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
    0.0000    0.7000    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
  4 10  2  0  0  0  0
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 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 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> (614)
1880

>  <Formula> (614)
C16H14O4

>  <MolWeight> (614)
270.27996

>  <Cat> (614)
S3867

>  <Name> (614)
Cardamoni

>  <Synonyms> (614)
Alpinetin chalcone, cardamomin

>  <Target> (614)
NF-¦ÊB,Calcium Channel

>  <Form> (614)
free base

>  <CAS> (614)
 19309-14-9

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/10232009592D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  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
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (615)
1884

>  <Formula> (615)
C10H18O

>  <MolWeight> (615)
154.24932

>  <Cat> (615)
S3959

>  <Name> (615)
(+)-Borneol

>  <Synonyms> (615)
N/A

>  <Target> (615)
Others

>  <Form> (615)
free base

>  <CAS> (615)
464-43-7

>  <URL> (615)
http://www.selleckchem.com/products/positive-rotation-borneol.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/10232009592D

 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
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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> (616)
1886

>  <Formula> (616)
C16H18ClNO3

>  <MolWeight> (616)
307.77202

>  <Cat> (616)
S3960

>  <Name> (616)
Higenamine hydrochloride

>  <Synonyms> (616)
Higenamine hydrochloride

>  <Target> (616)
¦Â2-adrenoceptor,¦Á1-adrenoceptor

>  <Form> (616)
hydrochloride

>  <CAS> (616)
11041-94-4

>  <URL> (616)
http://www.selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/10232009592D

 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
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  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
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  6 11  2  0  0  0  0
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 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> (617)
1891

>  <Formula> (617)
C13H13ClN2O

>  <MolWeight> (617)
248.70812

>  <Cat> (617)
S3817

>  <Name> (617)
Harmine hydrochloride

>  <Synonyms> (617)
telepathine hydrochloride

>  <Target> (617)
DYRK1A,MNB,DYRK1B,DYRK2

>  <Form> (617)
hydrochloride

>  <CAS> (617)
343-27-1

>  <URL> (617)
http://www.selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3820 Dehydroevodiamine hydrochloride.cdx
csChFnd80/10232009592D

 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
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    8.3150    4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3533    5.5694    0.0000 N   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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 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (618)
1893

>  <Formula> (618)
C19H16ClN3O

>  <MolWeight> (618)
337.80284

>  <Cat> (618)
S3820

>  <Name> (618)
Dehydroevodiamine hydrochloride

>  <Synonyms> (618)
N/A

>  <Target> (618)
AChE

>  <Form> (618)
hydrochloride

>  <CAS> (618)
111664-82-5

>  <URL> (618)
http://www.selleckchem.com/products/dehydroevodiamine-hydrochloride.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/10232009592D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.9063    5.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2913    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8467   10.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5014    9.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   11.4934    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
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  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
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 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (619)
1895

>  <Formula> (619)
C24H32O7

>  <MolWeight> (619)
432.50668

>  <Cat> (619)
S3823

>  <Name> (619)
Schizandrol A

>  <Synonyms> (619)
N/A

>  <Target> (619)
Others

>  <Form> (619)
free base

>  <CAS> (619)
7432-28-2

>  <URL> (619)
http://www.selleckchem.com/products/schizandrol-a.html

$$$$
S3828 Orcinol glucoside.cdx
csChFnd80/10232009592D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (620)
1900

>  <Formula> (620)
C13H18O7

>  <MolWeight> (620)
286.27782

>  <Cat> (620)
S3828

>  <Name> (620)
Orcinol glucoside

>  <Synonyms> (620)
Sakakin

>  <Target> (620)
Others

>  <Form> (620)
free base

>  <CAS> (620)
21082-33-7

>  <URL> (620)
http://www.selleckchem.com/products/orcinol-glucoside.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/10232009592D

 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
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M  END
>  <Mol_ID> (621)
1902

>  <Formula> (621)
C30H18O10

>  <MolWeight> (621)
538.45792

>  <Cat> (621)
S3833

>  <Name> (621)
Amentoflavone

>  <Synonyms> (621)
Didemethyl Ginkgetin

>  <Target> (621)
Others

>  <Form> (621)
free base

>  <CAS> (621)
1617-53-4

>  <URL> (621)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/10232009592D

 44 45  0  0  0  0  0  0  0  0999 V2000
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    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2949    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  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
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 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
 19 21  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 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 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
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 42  1  0  0  0  0
 42 44  1  6  0  0  0
M  END
>  <Mol_ID> (622)
1903

>  <Formula> (622)
C40H52O4

>  <MolWeight> (622)
596.83848

>  <Cat> (622)
S3834

>  <Name> (622)
Astaxanthin

>  <Synonyms> (622)
¦Â-Carotene-4,4'-dione, trans-Astaxanthin

>  <Target> (622)
Others

>  <Form> (622)
free base

>  <CAS> (622)
472-61-7

>  <URL> (622)
http://www.selleckchem.com/products/astaxanthin.html

$$$$
S3835 Loganin.cdx
csChFnd80/10232009592D

 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
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    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    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  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
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4655    0.0000 O   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
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  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
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    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 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> (623)
1904

>  <Formula> (623)
C17H26O10

>  <MolWeight> (623)
390.38234

>  <Cat> (623)
S3835

>  <Name> (623)
Loganin

>  <Synonyms> (623)
Loganoside

>  <Target> (623)
AChE,BACE1,BChE

>  <Form> (623)
free base

>  <CAS> (623)
18524-94-2

>  <URL> (623)
http://www.selleckchem.com/products/loganin.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/10232009592D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    4.2000    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
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 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
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (624)
1908

>  <Formula> (624)
C17H24O9

>  <MolWeight> (624)
372.36706

>  <Cat> (624)
S3841

>  <Name> (624)
Eleutheroside B

>  <Synonyms> (624)
syringin, Syringoside, Lilacin

>  <Target> (624)
Others

>  <Form> (624)
free base

>  <CAS> (624)
118-34-3

>  <URL> (624)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3968 Histamine.cdx
csChFnd80/10232009592D

  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> (625)
1912

>  <Formula> (625)
C5H9N3

>  <MolWeight> (625)
111.14506

>  <Cat> (625)
S3968

>  <Name> (625)
Histamine

>  <Synonyms> (625)
N/A

>  <Target> (625)
Histamine receptor

>  <Form> (625)
free base

>  <CAS> (625)
51-45-6

>  <URL> (625)
http://www.selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/10232009592D

 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> (626)
1913

>  <Formula> (626)
C19H17NaO6S

>  <MolWeight> (626)
396.38945

>  <Cat> (626)
S3766

>  <Name> (626)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (626)
N/A

>  <Target> (626)
CYP3A4

>  <Form> (626)
sodium salt

>  <CAS> (626)
69659-80-9

>  <URL> (626)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3769 Palmatine.cdx
csChFnd80/10232009592D

 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> (627)
1914

>  <Formula> (627)
C21H22NO4+

>  <MolWeight> (627)
352.40368

>  <Cat> (627)
S3769

>  <Name> (627)
Palmatine

>  <Synonyms> (627)
Berbericinine, Burasaine

>  <Target> (627)
AChE,BChE 

>  <Form> (627)
free base

>  <CAS> (627)
3486-67-7

>  <URL> (627)
http://www.selleckchem.com/products/palmatine.html

$$$$
Lappaconitine.cdx
csChFnd80/10232009592D

 46 52  0  0  0  0  0  0  0  0999 V2000
    2.2213    8.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    6.7580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    8.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338    8.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7408    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    6.1966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7131    7.4580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1057    8.7193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7408    9.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338   10.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   10.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    9.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8237    9.9212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9026   10.9755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6153   10.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    7.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    7.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   10.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   12.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    4.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549   11.3378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7046    8.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7030    6.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046   10.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0669   11.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    8.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    5.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584   12.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684   13.5856    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  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
  3 14  1  6  0  0  0
  5 15  1  6  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 11  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15  8  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  1  0  0  0
 17 35  1  1  0  0  0
 32 36  2  0  0  0  0
  8 37  1  1  0  0  0
 17 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  1  0  0  0
 16 41  1  6  0  0  0
 41 42  1  0  0  0  0
 38 39  1  0  0  0  0
 10 43  1  1  0  0  0
  4 44  1  1  0  0  0
 38 45  1  1  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (628)
1919

>  <Formula> (628)
C32H44N2O8

>  <MolWeight> (628)
584.70036

>  <Cat> (628)
S2318

>  <Name> (628)
Lappaconitine

>  <Synonyms> (628)
N/A

>  <Target> (628)
Sodium channel 

>  <Form> (628)
free base

>  <CAS> (628)
32854-75-4

>  <URL> (628)
http://www.selleckchem.com/products/lappaconitine.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/10232009592D

 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> (629)
1922

>  <Formula> (629)
C19H24ClNO4

>  <MolWeight> (629)
365.85116

>  <Cat> (629)
S3758

>  <Name> (629)
Sinomenine hydrochloride

>  <Synonyms> (629)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (629)
Immunology & Inflammation

>  <Form> (629)
hydrochloride

>  <CAS> (629)
6080-33-7

>  <URL> (629)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/10232009592D

 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> (630)
1924

>  <Formula> (630)
C10H10O4

>  <MolWeight> (630)
194.184

>  <Cat> (630)
S3764

>  <Name> (630)
Isoferulic Acid

>  <Synonyms> (630)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (630)
Others

>  <Form> (630)
free base

>  <CAS> (630)
537-73-5

>  <URL> (630)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/10232009592D

 55 59  0  0  0  0  0  0  0  0999 V2000
    9.7655    7.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4955    6.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4383    8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3657    7.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    6.1068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7941    4.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8689    8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397    9.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6719    8.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5767    7.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5623    4.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    3.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4391   10.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    8.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (631)
1927

>  <Formula> (631)
C35H46O20

>  <MolWeight> (631)
786.72774

>  <Cat> (631)
S3783

>  <Name> (631)
Echinacoside

>  <Synonyms> (631)
N/A

>  <Target> (631)
Others

>  <Form> (631)
free base

>  <CAS> (631)
82854-37-3

>  <URL> (631)
http://www.selleckchem.com/products/echinacoside.html

$$$$
S3786 Glabridin.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (632)
1929

>  <Formula> (632)
C20H20O4

>  <MolWeight> (632)
324.3704

>  <Cat> (632)
S3786

>  <Name> (632)
Glabridin

>  <Synonyms> (632)
Q-100692, KB-289522, LS-176045

>  <Target> (632)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (632)
free base

>  <CAS> (632)
59870-68-7

>  <URL> (632)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3844 Rosavin.cdx
csChFnd80/10232009592D

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 12  8  1  1  0  0  0
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M  END
>  <Mol_ID> (633)
1943

>  <Formula> (633)
C20H28O10

>  <MolWeight> (633)
428.43032

>  <Cat> (633)
S3844

>  <Name> (633)
Rosavin

>  <Synonyms> (633)
N/A

>  <Target> (633)
Others

>  <Form> (633)
free base

>  <CAS> (633)
84954-92-7

>  <URL> (633)
http://www.selleckchem.com/products/rosavin.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/10232009592D

  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
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  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (634)
1950

>  <Formula> (634)
C3H6N2O2

>  <MolWeight> (634)
102.09194

>  <Cat> (634)
S3945

>  <Name> (634)
L-Cycloserine

>  <Synonyms> (634)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (634)
3-ketodihydrosphingosine synthetase

>  <Form> (634)
free base

>  <CAS> (634)
339-72-0

>  <URL> (634)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/10232009592D

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    3.6369   10.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0618   10.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   12.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   13.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6049   12.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   14.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2724   14.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597   15.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8476   14.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   13.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6362   12.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2948   16.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7226   18.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322   18.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   19.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   20.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   16.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   14.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678   15.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9448   16.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3598   13.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9829   13.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5019   12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   11.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2559   12.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2178   15.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257   17.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   18.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   13.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   16.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   17.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   11.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   11.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   15.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    9.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    4.9000    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
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
  6 10  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
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  6  0  0  0
 16 20  1  1  0  0  0
 15 21  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 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
 31 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
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  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  2  0  0  0  0
 44 45  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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 53  1  1  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 48 46  1  1  0  0  0
 40 46  1  0  0  0  0
 44 58  1  0  0  0  0
 34 40  1  0  0  0  0
 39 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 36 62  1  1  0  0  0
 25 63  1  1  0  0  0
 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
 27 68  1  6  0  0  0
 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (635)
1952

>  <Formula> (635)
C48H82O18

>  <MolWeight> (635)
947.15388

>  <Cat> (635)
S3811

>  <Name> (635)
Ginsenoside Re

>  <Synonyms> (635)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (635)
Others

>  <Form> (635)
free base

>  <CAS> (635)
52286-59-6

>  <URL> (635)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3886 Quinic acid.cdx
csChFnd80/10232009592D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6494    3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1374    4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    5.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    5.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2271    3.5126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4127    0.0000 O   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
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
M  END
>  <Mol_ID> (636)
1955

>  <Formula> (636)
C7H12O6

>  <MolWeight> (636)
192.16658

>  <Cat> (636)
S3886

>  <Name> (636)
Quinic acid

>  <Synonyms> (636)
Chinic acid, Kinic acid

>  <Target> (636)
Others

>  <Form> (636)
free base

>  <CAS> (636)
77-95-2

>  <URL> (636)
http://www.selleckchem.com/products/quinic-acid.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/10232009592D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    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  6  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
  2 18  1  1  0  0  0
  8  3  1  6  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
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (637)
1962

>  <Formula> (637)
C15H22O2

>  <MolWeight> (637)
234.33398

>  <Cat> (637)
S3874

>  <Name> (637)
Curcumenol

>  <Synonyms> (637)
N/A

>  <Target> (637)
NF-¦ÊB

>  <Form> (637)
free base

>  <CAS> (637)
19431-84-6

>  <URL> (637)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/10232009592D

 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> (638)
1966

>  <Formula> (638)
C10H8O4

>  <MolWeight> (638)
192.16812

>  <Cat> (638)
S3881

>  <Name> (638)
Scopoletin

>  <Synonyms> (638)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (638)
Immunology & Inflammation related

>  <Form> (638)
free base

>  <CAS> (638)
92-61-5

>  <URL> (638)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3883 Protopine.cdx
csChFnd80/10232009592D

 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> (639)
1967

>  <Formula> (639)
C20H19NO5

>  <MolWeight> (639)
353.36856

>  <Cat> (639)
S3883

>  <Name> (639)
Protopine

>  <Synonyms> (639)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (639)
Calcium channel/Histamine Receptor

>  <Form> (639)
free base

>  <CAS> (639)
130-86-9

>  <URL> (639)
http://www.selleckchem.com/products/protopine.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/10232009592D

 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> (640)
1968

>  <Formula> (640)
C20H20NO4+

>  <MolWeight> (640)
338.3771

>  <Cat> (640)
S3884

>  <Name> (640)
Jatrorrhizine

>  <Synonyms> (640)
neprotin, Yatrorizine

>  <Target> (640)
AChE

>  <Form> (640)
free base

>  <CAS> (640)
3621-38-3

>  <URL> (640)
http://www.selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/10232009592D

 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> (641)
1969

>  <Formula> (641)
C16H18ClNO4

>  <MolWeight> (641)
323.77142

>  <Cat> (641)
S3800

>  <Name> (641)
Lycorine hydrochloride

>  <Synonyms> (641)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (641)
HCV proteases

>  <Form> (641)
hydrochloride

>  <CAS> (641)
2188-68-3

>  <URL> (641)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/10232009592D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (642)
1970

>  <Formula> (642)
C7H8ClNO2

>  <MolWeight> (642)
173.59692

>  <Cat> (642)
S3802

>  <Name> (642)
Trigonelline Hydrochloride

>  <Synonyms> (642)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (642)
Others

>  <Form> (642)
chloride

>  <CAS> (642)
6138-41-6

>  <URL> (642)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3809 Imperatorin.cdx
csChFnd80/10232009592D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    3.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    5.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    3.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    4.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    6.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2142    3.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    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  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
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (643)
1975

>  <Formula> (643)
C16H14O4

>  <MolWeight> (643)
270.27996

>  <Cat> (643)
S3809

>  <Name> (643)
Imperatorin

>  <Synonyms> (643)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (643)
Calcium channel

>  <Form> (643)
free base

>  <CAS> (643)
482-44-0

>  <URL> (643)
http://www.selleckchem.com/products/imperatorin.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/10232009592D

 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
   12.6659    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    4.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    7.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1859    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9684   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3011    9.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   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
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    5.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   12.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    6.3492    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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (644)
1980

>  <Formula> (644)
C41H68O14

>  <MolWeight> (644)
784.97022

>  <Cat> (644)
S3901

>  <Name> (644)
Astragaloside IV

>  <Synonyms> (644)
AST-IV, AS-IV

>  <Target> (644)
Others

>  <Form> (644)
free base

>  <CAS> (644)
84687-43-4

>  <URL> (644)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/10232009592D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6325    4.9289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6263    3.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8359    2.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0574    4.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2654    5.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.8968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4490    3.5006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8595    3.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8789    4.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    5.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4354    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2162    1.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7242    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    3.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    7.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    6.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    2.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    5.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357    2.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6422    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    4.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  1  7  1  6  0  0  0
  1 15  1  0  0  0  0
  4  2  1  0  0  0  0
  2 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  1  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  6  1  0  0  0  0
  6 22  1  1  0  0  0
  6  7  1  0  0  0  0
  7 25  1  1  0  0  0
  8 18  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  6  0  0  0
 12 13  1  0  0  0  0
 13 24  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  6  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (645)
1982

>  <Formula> (645)
C20H24O11

>  <MolWeight> (645)
440.39796

>  <Cat> (645)
S3781

>  <Name> (645)
Ginkgolide C

>  <Synonyms> (645)
BN-52022

>  <Target> (645)
Others

>  <Form> (645)
free base

>  <CAS> (645)
15291-76-6

>  <URL> (645)
http://www.selleckchem.com/products/ginkgolide-c.html

$$$$
S3791 Succinic acid.cdx
csChFnd80/10232009592D

  8  7  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    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
    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
    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 O   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  3  1  0  0  0  0
  1  2  2  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
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (646)
1985

>  <Formula> (646)
C4H6O4

>  <MolWeight> (646)
118.08804

>  <Cat> (646)
S3791

>  <Name> (646)
Succinic acid

>  <Synonyms> (646)
1,4-Butandioic Acid; 1,2-Ethanedicarboxylic acid; Amber acid; Asuccin; Butanedioic acid

>  <Target> (646)
Others

>  <Form> (646)
free base

>  <CAS> (646)
110-15-6

>  <URL> (646)
http://www.selleckchem.com/products/succinic-acid.html

$$$$
S3797 Helicide.cdx
csChFnd80/10232009592D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  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
    6.0622    3.5000    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
    1.2124    3.5000    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
    0.0000    1.4000    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
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   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
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 H   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
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  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  1  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 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
M  END
>  <Mol_ID> (647)
1989

>  <Formula> (647)
C13H16O7

>  <MolWeight> (647)
284.26194

>  <Cat> (647)
S3797

>  <Name> (647)
Helicide

>  <Synonyms> (647)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (647)
Others

>  <Form> (647)
free base

>  <CAS> (647)
80154-34-3

>  <URL> (647)
http://www.selleckchem.com/products/helicide.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/10232009592D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2069    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    7.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9275    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    7.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   11.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2069   10.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0472    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    6.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5156    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   11.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2819    6.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6796   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   12.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2819    7.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   13.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9793   10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    4.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    6.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    8.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   15.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2815   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    3.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8490    7.7050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6349    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   13.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   15.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6796   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2792   10.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    8.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   10.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   15.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5194   13.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0995   17.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6758   10.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9010    9.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6389    1.4015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0649    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5194   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7294   13.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.1009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    7.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    4.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733   11.3015    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 67  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 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 68  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 69  1  1  0  0  0
 13 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  1  1  0  0  0
 26 21  1  1  0  0  0
 25 27  1  1  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 27  1  1  0  0  0
 28 33  1  0  0  0  0
 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 40 34  1  1  0  0  0
 35 41  1  0  0  0  0
 35 42  1  1  0  0  0
 36 43  1  1  0  0  0
 36 41  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 49 59  1  6  0  0  0
 52 60  1  6  0  0  0
 53 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  1  0  0  0
 58 64  1  1  0  0  0
 58 62  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
>  <Mol_ID> (648)
1993

>  <Formula> (648)
C48H82O18

>  <MolWeight> (648)
947.15388

>  <Cat> (648)
S3931

>  <Name> (648)
Ginsenoside Rd

>  <Synonyms> (648)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (648)
Others

>  <Form> (648)
free base

>  <CAS> (648)
52705-93-8

>  <URL> (648)
http://www.selleckchem.com/products/ginsenoside-rd.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/10232009592D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    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  1  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  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  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (649)
1996

>  <Formula> (649)
C22H18O10

>  <MolWeight> (649)
442.37232

>  <Cat> (649)
S3925

>  <Name> (649)
(-)-Epicatechin gallate

>  <Synonyms> (649)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (649)
Others

>  <Form> (649)
free base

>  <CAS> (649)
1257-08-5

>  <URL> (649)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/10232009592D

 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
    2.4277    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.4904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6388    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    5.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    5.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    7.2893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    8.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    0.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.9857    0.0000 N   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
    5.9934    9.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   10.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   11.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   11.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644   12.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694   10.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8832   13.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901   10.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509   12.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   14.5872    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    3.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    7.3201    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  6  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
  3 31  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  1  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 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
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
  5 32  1  0  0  0  0
M  END
>  <Mol_ID> (650)
2000

>  <Formula> (650)
C24H26BrN3O3

>  <MolWeight> (650)
484.38554

>  <Cat> (650)
S4797

>  <Name> (650)
Nicergoline

>  <Synonyms> (650)
N/A

>  <Target> (650)
Androgen Receptor

>  <Form> (650)
free base

>  <CAS> (650)
27848-84-6

>  <URL> (650)
http://www.selleckchem.com/products/nicergoline.html

$$$$
Palonosetron HCl.cdx
csChFnd80/10232009592D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1996    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    3.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    2.6256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1005    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    6.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    4.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    3.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0804    5.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    6.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4444    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  6 11  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 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> (651)
2012

>  <Formula> (651)
C19H25ClN2O

>  <MolWeight> (651)
332.8676

>  <Cat> (651)
S3050

>  <Name> (651)
Palonosetron HCl

>  <Synonyms> (651)
N/A 

>  <Target> (651)
5-HT Receptor

>  <Form> (651)
HCL

>  <CAS> (651)
135729-62-3

>  <URL> (651)
http://www.selleckchem.com/products/palonosetron-hcl.html

$$$$
Solifenacin succinate.cdx
csChFnd80/10232009592D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    6.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.7164    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5039    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
 11 12  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
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 13  1  6  0  0  0
 22 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (652)
2014

>  <Formula> (652)
C27H32N2O6

>  <MolWeight> (652)
480.55278

>  <Cat> (652)
S3048

>  <Name> (652)
Solifenacin succinate

>  <Synonyms> (652)
N/A

>  <Target> (652)
AChR

>  <Form> (652)
Succinate

>  <CAS> (652)
242478-38-2

>  <URL> (652)
http://www.selleckchem.com/products/solifenacin-succinate.html

$$$$
VU 0364439.cdx
csChFnd80/10232009592D

 27 29  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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    3.6331    2.7976    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
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 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
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 17 18  2  0  0  0  0
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 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
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (653)
2021

>  <Formula> (653)
C18H13Cl2N3O3S

>  <MolWeight> (653)
422.28512

>  <Cat> (653)
S8035

>  <Name> (653)
VU 0364439

>  <Synonyms> (653)
N/A

>  <Target> (653)
GluR

>  <Form> (653)
Free Base

>  <CAS> (653)
1246086-78-1

>  <URL> (653)
https://www.selleckchem.com/products/vu-0364439.html

$$$$
Eprazinone 2HCl.cdx
csChFnd80/10232009592D

 30 30  0  0  0  0  0  0  0  0999 V2000
   12.8251    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8251    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6126    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 17 18  1  0  0  0  0
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 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> (654)
2042

>  <Formula> (654)
C24H34Cl2N2O2

>  <MolWeight> (654)
453.44496

>  <Cat> (654)
S4137

>  <Name> (654)
Eprazinone 2HCl

>  <Synonyms> (654)
N/A

>  <Target> (654)
Free Base

>  <Form> (654)
HCl

>  <CAS> (654)
10402-53-6

>  <URL> (654)
http://www.selleckchem.com/products/eprazinone-2hcl.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/10232009592D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    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
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (655)
2054

>  <Formula> (655)
C7H8O2

>  <MolWeight> (655)
124.13722

>  <Cat> (655)
S3872

>  <Name> (655)
Guaiacol

>  <Synonyms> (655)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (655)
Others

>  <Form> (655)
free base

>  <CAS> (655)
32994

>  <URL> (655)
http://www.selleckchem.com/products/guaiacol.html

$$$$
S3909 Catalpol.cdx
csChFnd80/10232009592D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.7355    5.3729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7898    4.4419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3288    6.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.8065    3.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6696    6.4892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6621    6.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986    4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9846    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949    7.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989    3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    2.3776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6369    3.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    1.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2495    3.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2685    8.1098    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 26  1  1  0  0  0
  3  8  1  0  0  0  0
  3  4  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
  6 27  1  1  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8 13  1  1  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
  3 28  1  6  0  0  0
M  END
>  <Mol_ID> (656)
2058

>  <Formula> (656)
C15H22O10

>  <MolWeight> (656)
362.32918

>  <Cat> (656)
S3909

>  <Name> (656)
Catalpol

>  <Synonyms> (656)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (656)
Others

>  <Form> (656)
free base

>  <CAS> (656)
2415-24-9

>  <URL> (656)
http://www.selleckchem.com/products/catalpol.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/10232009592D

 59 64  0  0  0  0  0  0  0  0999 V2000
    4.8233   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6045    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8009   11.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6045    8.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4154   10.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (657)
2061

>  <Formula> (657)
C42H72O14

>  <MolWeight> (657)
801.01268

>  <Cat> (657)
S3923

>  <Name> (657)
Ginsenoside Rg1

>  <Synonyms> (657)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (657)
Others

>  <Form> (657)
free base

>  <CAS> (657)
22427-39-0

>  <URL> (657)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (658)
2062

>  <Formula> (658)
C54H92O23

>  <MolWeight> (658)
1109.29448

>  <Cat> (658)
S3924

>  <Name> (658)
Ginsenoside Rb1

>  <Synonyms> (658)
Gypenoside ¢ó

>  <Target> (658)
Others

>  <Form> (658)
free base

>  <CAS> (658)
41753-43-9

>  <URL> (658)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/10232009592D

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    5.7919    2.8366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0113    4.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4707    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2358    5.5853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7919    5.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    2.8366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5829    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    6.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3429    1.4261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1080    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8731    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855    6.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    8.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2980    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    7.5098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4228    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9353    8.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    8.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    5.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    0.7255    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 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  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 36  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  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
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
  7 38  1  6  0  0  0
  6 39  1  6  0  0  0
M  END
>  <Mol_ID> (659)
2067

>  <Formula> (659)
C26H45NO6S

>  <MolWeight> (659)
499.7036

>  <Cat> (659)
S3865

>  <Name> (659)
Taurochenodeoxycholic acid

>  <Synonyms> (659)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (659)
Others

>  <Form> (659)
free base

>  <CAS> (659)
516-35-8

>  <URL> (659)
http://www.selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3866 Galanthamine.cdx
csChFnd80/10232009592D

 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> (660)
2068

>  <Formula> (660)
C17H21NO3

>  <MolWeight> (660)
287.35354

>  <Cat> (660)
S3866

>  <Name> (660)
Galanthamine

>  <Synonyms> (660)
Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (660)
acetylcholinesterase

>  <Form> (660)
free base

>  <CAS> (660)
357-70-0

>  <URL> (660)
http://www.selleckchem.com/products/galanthamine.html

$$$$
S3868 Harmine.cdx
csChFnd80/10232009592D

 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> (661)
2069

>  <Formula> (661)
C13H12N2O

>  <MolWeight> (661)
212.24718

>  <Cat> (661)
S3868

>  <Name> (661)
Harmine

>  <Synonyms> (661)
telepathine

>  <Target> (661)
PPAR¦Ã,MAO-A

>  <Form> (661)
free base

>  <CAS> (661)
442-51-3

>  <URL> (661)
http://www.selleckchem.com/products/harmine.html

$$$$
S3851 Camphor.cdx
csChFnd80/10232009592D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  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
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (662)
2074

>  <Formula> (662)
C10H16O

>  <MolWeight> (662)
152.23344

>  <Cat> (662)
S3851

>  <Name> (662)
Camphor

>  <Synonyms> (662)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (662)
Others

>  <Form> (662)
free base

>  <CAS> (662)
76-22-2

>  <URL> (662)
http://www.selleckchem.com/products/camphor.html

$$$$
S3854 Tetrahydropalmatine hydrochloride.cdx
csChFnd80/10232009592D

 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> (663)
2075

>  <Formula> (663)
C21H26ClNO4

>  <MolWeight> (663)
391.88844

>  <Cat> (663)
S3854

>  <Name> (663)
Tetrahydropalmatine hydrochloride

>  <Synonyms> (663)
Gindarine hydrochloride, 1-Tetrahydropalmitine HCl

>  <Target> (663)
Others

>  <Form> (663)
hydrochloride

>  <CAS> (663)
6024-85-7

>  <URL> (663)
http://www.selleckchem.com/products/tetrahydropalmatine-hydrochloride.html

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/10232009592D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6314    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348    4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    6.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.2509    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  8  1  0  0  0  0
  7 10  1  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (664)
2076

>  <Formula> (664)
C12H14O4

>  <MolWeight> (664)
222.23716

>  <Cat> (664)
S3855

>  <Name> (664)
Ethyl ferulate

>  <Synonyms> (664)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (664)
Others

>  <Form> (664)
free base

>  <CAS> (664)
4046-02-0

>  <URL> (664)
http://www.selleckchem.com/products/ethyl-ferulate.html

$$$$
S3856 Allantoin.cdx
csChFnd80/10232009592D

 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> (665)
2077

>  <Formula> (665)
C4H6N4O3

>  <MolWeight> (665)
158.11544

>  <Cat> (665)
S3856

>  <Name> (665)
Allantoin

>  <Synonyms> (665)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (665)
Others

>  <Form> (665)
free base

>  <CAS> (665)
97-59-6

>  <URL> (665)
http://www.selleckchem.com/products/allantoin.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/10232009592D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    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
  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
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (666)
2078

>  <Formula> (666)
C7H8O2

>  <MolWeight> (666)
124.13722

>  <Cat> (666)
S3857

>  <Name> (666)
4-Hydroxybenzyl alcohol

>  <Synonyms> (666)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (666)
Others

>  <Form> (666)
free base

>  <CAS> (666)
623-05-2

>  <URL> (666)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/10232009592D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    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 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  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 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  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
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (667)
2082

>  <Formula> (667)
C15H24N2O

>  <MolWeight> (667)
248.36386

>  <Cat> (667)
S3895

>  <Name> (667)
Sophoridine

>  <Synonyms> (667)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (667)
Others

>  <Form> (667)
free base

>  <CAS> (667)
6882-68-4

>  <URL> (667)
http://www.selleckchem.com/products/sophoridine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/10232009592D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4272    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453    4.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771    6.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2239    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7277    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    5.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    1.6867    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  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (668)
2086

>  <Formula> (668)
C30H48O4

>  <MolWeight> (668)
472.69972

>  <Cat> (668)
S3899

>  <Name> (668)
Hederagenin

>  <Synonyms> (668)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (668)
Others

>  <Form> (668)
free base

>  <CAS> (668)
465-99-6

>  <URL> (668)
http://www.selleckchem.com/products/hederagenin.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/10232009592D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.3088    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    4.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0606    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5210    6.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.4192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7330    5.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8484    4.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    2.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4242    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    6.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    7.6526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5210    3.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452    6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    8.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9452    7.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9583    4.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    8.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    9.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    4.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.7499    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
 10  1  2  0  0  0  0
  3  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 26  1  6  0  0  0
 14  3  1  0  0  0  0
  3 28  1  1  0  0  0
  3  7  1  0  0  0  0
  6  4  1  0  0  0  0
 12  4  1  0  0  0  0
  4 34  1  1  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
 18  5  1  0  0  0  0
  5 29  1  1  0  0  0
  6 11  1  1  0  0  0
 16  6  1  0  0  0  0
 20  6  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  6  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 17  9  1  0  0  0  0
 15 10  1  0  0  0  0
 22 11  2  0  0  0  0
 27 11  1  0  0  0  0
 23 12  1  0  0  0  0
 12 32  1  1  0  0  0
 13 16  1  0  0  0  0
 19 14  1  0  0  0  0
 17 21  1  0  0  0  0
 25 17  2  0  0  0  0
 21 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 23 33  1  6  0  0  0
M  END
>  <Mol_ID> (669)
2088

>  <Formula> (669)
C30H46O3

>  <MolWeight> (669)
454.68444

>  <Cat> (669)
S3902

>  <Name> (669)
Ursonic acid

>  <Synonyms> (669)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966

>  <Target> (669)
Others

>  <Form> (669)
free base

>  <CAS> (669)
6246-46-4

>  <URL> (669)
http://www.selleckchem.com/products/ursonic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/10232009592D

 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> (670)
2089

>  <Formula> (670)
C16H17NO4

>  <MolWeight> (670)
287.31048

>  <Cat> (670)
S3903

>  <Name> (670)
Lycorine

>  <Synonyms> (670)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (670)
acetylcholinesterase 

>  <Form> (670)
free base

>  <CAS> (670)
476-28-8

>  <URL> (670)
http://www.selleckchem.com/products/lycorine.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/10232009592D

 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> (671)
2090

>  <Formula> (671)
C16H14O4

>  <MolWeight> (671)
270.27996

>  <Cat> (671)
S3904

>  <Name> (671)
Isoimperatorin

>  <Synonyms> (671)
N/A

>  <Target> (671)
Others

>  <Form> (671)
free base

>  <CAS> (671)
482-45-1

>  <URL> (671)
http://www.selleckchem.com/products/isoimperatorin.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/10232009592D

 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> (672)
2094

>  <Formula> (672)
C19H15N3O

>  <MolWeight> (672)
301.3419

>  <Cat> (672)
S3816

>  <Name> (672)
Dehydroevodiamine

>  <Synonyms> (672)
DHED

>  <Target> (672)
Others

>  <Form> (672)
inner salt

>  <CAS> (672)
67909-49-3

>  <URL> (672)
http://www.selleckchem.com/products/dehydroevodiamine.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/10232009592D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4280    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    5.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    6.5386    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
  6 10  1  0  0  0  0
  8 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  2  0  0  0  0
M  END
>  <Mol_ID> (673)
2100

>  <Formula> (673)
C11H11NO2

>  <MolWeight> (673)
189.21054

>  <Cat> (673)
S4809

>  <Name> (673)
3-Indolepropionic acid

>  <Synonyms> (673)
 indole-3-propionic acid, Indolepropionic acid

>  <Target> (673)
Others

>  <Form> (673)
free base

>  <CAS> (673)
830-96-6

>  <URL> (673)
http://www.selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4787 Methyl syringate.cdx
csChFnd80/10232009592D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    4.8497    2.1000    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
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    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    5.6000    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
    7.2746    2.1000    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  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
M  END
>  <Mol_ID> (674)
2108

>  <Formula> (674)
C10H12O5

>  <MolWeight> (674)
212.19928

>  <Cat> (674)
S4787

>  <Name> (674)
Methyl syringate

>  <Synonyms> (674)
Syringic Acid Methyl Ester

>  <Target> (674)
TRPA1 

>  <Form> (674)
free base

>  <CAS> (674)
884-35-5

>  <URL> (674)
http://www.selleckchem.com/products/methyl-syringate.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/10232009592D

 15 15  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
    4.8497    0.0000    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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   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
  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 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (675)
2111

>  <Formula> (675)
C12H16O3

>  <MolWeight> (675)
208.25364

>  <Cat> (675)
S4772

>  <Name> (675)
alpha-Asarone

>  <Synonyms> (675)
trans-Asarone

>  <Target> (675)
Others

>  <Form> (675)
free base

>  <CAS> (675)
2883-98-9

>  <URL> (675)
http://www.selleckchem.com/products/alpha-asarone.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/10232009592D

 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> (676)
2113

>  <Formula> (676)
C10H7NO4

>  <MolWeight> (676)
205.16688

>  <Cat> (676)
S4774

>  <Name> (676)
Xanthurenic Acid

>  <Synonyms> (676)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (676)
mGlu2,mGlu3

>  <Form> (676)
free base

>  <CAS> (676)
59-00-7

>  <URL> (676)
http://www.selleckchem.com/products/xanthurenic-acid.html

$$$$
S4776 Harmaline.cdx
csChFnd80/10232009592D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.4943    2.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943    2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9327    1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266    3.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037    0.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034    1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7972    3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    3.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356    2.3740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0372    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  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  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> (677)
2115

>  <Formula> (677)
C13H14N2O

>  <MolWeight> (677)
214.26306

>  <Cat> (677)
S4776

>  <Name> (677)
Harmaline

>  <Synonyms> (677)
Others

>  <Target> (677)
acetylcholinesterase

>  <Form> (677)
free base

>  <CAS> (677)
304-21-2

>  <URL> (677)
http://www.selleckchem.com/products/harmaline.html

$$$$
S4804 1-Naphthyl acetate.cdx
csChFnd80/10232009592D

 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    0.7000    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
    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 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
    4.8497    2.1000    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
    0.0000    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
    0.0000    0.7000    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
    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  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
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (678)
2125

>  <Formula> (678)
C12H10O2

>  <MolWeight> (678)
186.2066

>  <Cat> (678)
S4804

>  <Name> (678)
1-Naphthyl acetate

>  <Synonyms> (678)
N/A

>  <Target> (678)
Others

>  <Form> (678)
free base

>  <CAS> (678)
830-81-9

>  <URL> (678)
http://www.selleckchem.com/products/1-naphthyl-acetate.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/10232009592D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    6.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    4.2210    0.0000 H   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
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (679)
2130

>  <Formula> (679)
C9H10O4

>  <MolWeight> (679)
182.1733

>  <Cat> (679)
S4765

>  <Name> (679)
Syringaldehyde

>  <Synonyms> (679)
Syringic aldehyde

>  <Target> (679)
Others

>  <Form> (679)
free base

>  <CAS> (679)
134-96-3

>  <URL> (679)
http://www.selleckchem.com/products/syringaldehyde.html

$$$$
S4767 7-Hydroxy-3,4-dihydrocarbostyril.cdx
csChFnd80/10232009592D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.8677    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.0772    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
  9  4  2  0  0  0  0
  8  5  1  0  0  0  0
  7  5  1  0  0  0  0
  7 10  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (680)
2131

>  <Formula> (680)
C9H9NO2

>  <MolWeight> (680)
163.17326

>  <Cat> (680)
S4767

>  <Name> (680)
7-Hydroxy-3,4-dihydrocarbostyril

>  <Synonyms> (680)
N/A

>  <Target> (680)
Others

>  <Form> (680)
free base

>  <CAS> (680)
22246-18-0

>  <URL> (680)
http://www.selleckchem.com/products/7-hydroxy-3-4-dihydrocarbostyril.html

$$$$
S3977 (-)-Borneol.cdx
csChFnd80/10232009592D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7020    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3545    3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0000    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  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
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (681)
2140

>  <Formula> (681)
C10H18O

>  <MolWeight> (681)
154.24932

>  <Cat> (681)
S3977

>  <Name> (681)
(-)-Borneol

>  <Synonyms> (681)
L-Borneol

>  <Target> (681)
Others

>  <Form> (681)
free base

>  <CAS> (681)
464-45-9

>  <URL> (681)
http://www.selleckchem.com/products/l-borneol.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/10232009592D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6380    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.3985    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    6.8966    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  2  0  0  0  0
M  END
>  <Mol_ID> (682)
2151

>  <Formula> (682)
C9H10N4O4

>  <MolWeight> (682)
238.2001

>  <Cat> (682)
S3988

>  <Name> (682)
Theophylline-7-acetic acid

>  <Synonyms> (682)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (682)
adenosine receptor

>  <Form> (682)
free base

>  <CAS> (682)
652-37-9

>  <URL> (682)
http://www.selleckchem.com/products/theophylline-7-acetic.html

$$$$
S3990 Trans-Anethole.cdx
csChFnd80/10232009592D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6483    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1123    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  2  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
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (683)
2152

>  <Formula> (683)
C10H12O

>  <MolWeight> (683)
148.20168

>  <Cat> (683)
S3990

>  <Name> (683)
Trans-Anethole

>  <Synonyms> (683)
4-Propenylanisole

>  <Target> (683)
Others

>  <Form> (683)
free base

>  <CAS> (683)
4180-23-8

>  <URL> (683)
http://www.selleckchem.com/products/trans-tnethole.html

$$$$
S3992 D-(+)-Trehalose dihydrate.cdx
csChFnd80/10232009592D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.1650    4.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8836    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650    6.2929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6648    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3837    6.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9520    7.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    2.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8153    4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    8.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4462    1.3897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8836    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8153    6.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8746    5.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    2.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0145    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    3.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (684)
2154

>  <Formula> (684)
C12H26O13

>  <MolWeight> (684)
378.32704

>  <Cat> (684)
S3992

>  <Name> (684)
D-(+)-Trehalose dihydrate

>  <Synonyms> (684)
N/A

>  <Target> (684)
Others

>  <Form> (684)
dihydrate

>  <CAS> (684)
6138-23-4

>  <URL> (684)
http://www.selleckchem.com/products/d-trehalose-dihyd.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/10232009592D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    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
  4  7  1  0  0  0  0
  5  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
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (685)
2158

>  <Formula> (685)
C8H14O2S2

>  <MolWeight> (685)
206.32556

>  <Cat> (685)
S3996

>  <Name> (685)
Thioctic acid

>  <Synonyms> (685)
DL-¦Á-Lipoic Acid

>  <Target> (685)
Others

>  <Form> (685)
free base

>  <CAS> (685)
1077-28-7

>  <URL> (685)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S4817 Atenolol.cdx
csChFnd80/10232009592D

 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> (686)
2163

>  <Formula> (686)
C14H22N2O3

>  <MolWeight> (686)
266.33608

>  <Cat> (686)
S4817

>  <Name> (686)
Atenolol

>  <Synonyms> (686)
Tenormin, Normiten, Blokium

>  <Target> (686)
¦Â1 receptor,¦Â2 receptor

>  <Form> (686)
free base

>  <CAS> (686)
29122-68-7

>  <URL> (686)
http://www.selleckchem.com/products/atenolol.html

$$$$
S4838 Acotiamide hydrochloride.cdx
csChFnd80/10232009592D

 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> (687)
2164

>  <Formula> (687)
C21H37ClN4O8S

>  <MolWeight> (687)
541.05848

>  <Cat> (687)
S4838

>  <Name> (687)
Acotiamide hydrochloride

>  <Synonyms> (687)
YM-443 HCl, Z-338 HCl

>  <Target> (687)
acetylcholinesterase

>  <Form> (687)
hydrochloride trihydrate

>  <CAS> (687)
773092-05-0

>  <URL> (687)
http://www.selleckchem.com/products/acotiamide-hydrochloride.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/10232009592D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
A    7
?0.5HCl?
M  END
>  <Mol_ID> (688)
2180

>  <Formula> (688)
C2H5NO3R

>  <MolWeight> (688)
91.066

>  <Cat> (688)
S4989

>  <Name> (688)
AOA hemihydrochloride

>  <Synonyms> (688)
Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, AOA hemihydrochloride

>  <Target> (688)
Transferase

>  <Form> (688)
hemihydrochloride

>  <CAS> (688)
2921-14-4

>  <URL> (688)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S5023 Nadolol.cdx
csChFnd80/10232009592D

 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
    1.2496    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    1.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (689)
2182

>  <Formula> (689)
C17H27NO4

>  <MolWeight> (689)
309.40058

>  <Cat> (689)
S5023

>  <Name> (689)
Nadolol

>  <Synonyms> (689)
Corgard, Solgol, Anabet

>  <Target> (689)
Androgen Receptor

>  <Form> (689)
free base

>  <CAS> (689)
42200-33-9

>  <URL> (689)
http://selleckchem.com/products/nadolol.html

$$$$
S4834 Propantheline bromide.cdx
csChFnd80/10232009592D

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    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
    1.2187    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4146    4.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.9515    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 21 24  1  0  0  0  0
 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> (690)
2184

>  <Formula> (690)
C23H30BrNO3

>  <MolWeight> (690)
448.3932

>  <Cat> (690)
S4834

>  <Name> (690)
Propantheline bromide

>  <Synonyms> (690)
Pro-Banthine, Neometantyl, Neopepulsan

>  <Target> (690)
AChR

>  <Form> (690)
bromide 

>  <CAS> (690)
50-34-0

>  <URL> (690)
http://selleckchem.com/products/propantheline-bromide.html

$$$$
S4991 Valpromide.cdx
csChFnd80/10232009592D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.7912    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    1.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    3.6294    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
    0.0000    4.8416    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
  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 10  1  0  0  0  0
M  END
>  <Mol_ID> (691)
2187

>  <Formula> (691)
C8H17NO

>  <MolWeight> (691)
143.22668

>  <Cat> (691)
S4991

>  <Name> (691)
Valpromide

>  <Synonyms> (691)
Depamide, Dipropylacetamide, 2-propylpentanamide

>  <Target> (691)
Others

>  <Form> (691)
free base

>  <CAS> (691)
2430-27-5

>  <URL> (691)
http://selleckchem.com/products/valpromide.html

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/10232009592D

 93100  0  0  0  0  0  0  0  0999 V2000
    4.5613   14.4527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5613   13.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6915   15.5552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8965   14.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   13.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   12.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   12.7434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   16.7181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5084   14.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   16.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   16.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   14.2301    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
    4.6321   10.8926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275   11.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 85 87  1  0  0  0  0
 86 89  2  0  0  0  0
 88 90  2  0  0  0  0
 89 91  1  0  0  0  0
 89 90  1  0  0  0  0
 90 92  1  0  0  0  0
M  END
>  <Mol_ID> (692)
2188

>  <Formula> (692)
C63H91CoN13O14P

>  <MolWeight> (692)
1344.382301

>  <Cat> (692)
S4994

>  <Name> (692)
Methylcobalamin

>  <Synonyms> (692)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (692)
Vitamin

>  <Form> (692)
inner salt

>  <CAS> (692)
13422-55-4

>  <URL> (692)
http://selleckchem.com/products/methylcobalamin.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/10232009592D

 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
    6.7072    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    5.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (693)
2190

>  <Formula> (693)
C14H18N2O

>  <MolWeight> (693)
230.30552

>  <Cat> (693)
S4837

>  <Name> (693)
Ibudilast

>  <Synonyms> (693)
KC-404, AV411, MN166

>  <Target> (693)
PDE

>  <Form> (693)
free base

>  <CAS> (693)
50847-11-5

>  <URL> (693)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/10232009592D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    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  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (694)
2193

>  <Formula> (694)
C9H13N3O

>  <MolWeight> (694)
179.21902

>  <Cat> (694)
S4856

>  <Name> (694)
Iproniazid

>  <Synonyms> (694)
Marsilid, Iprazid

>  <Target> (694)
MAO

>  <Form> (694)
free base

>  <CAS> (694)
54-92-2

>  <URL> (694)
http://selleckchem.com/products/Iproniazid.html

$$$$
S4931 Propiverine hydrochloride.cdx
csChFnd80/10232009592D

 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
    6.0975    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    2.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.6079    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    6.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    1.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5481    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
  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  2  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  2  0  0  0  0
  9 16  1  0  0  0  0
 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> (695)
2194

>  <Formula> (695)
C23H30ClNO3

>  <MolWeight> (695)
403.9422

>  <Cat> (695)
S4931

>  <Name> (695)
Propiverine hydrochloride

>  <Synonyms> (695)
N/A

>  <Target> (695)
Others

>  <CAS> (695)
54556-98-8

>  <URL> (695)
http://selleckchem.com/products/propiverine-hydrochloride.html

$$$$
S4932 Proxyphylline.cdx
csChFnd80/10232009592D

 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> (696)
2195

>  <Formula> (696)
C10H14N4O3

>  <MolWeight> (696)
238.24316

>  <Cat> (696)
S4932

>  <Name> (696)
Proxyphylline

>  <Synonyms> (696)
Monophylline, Spasmolysin

>  <Target> (696)
Adenosine Receptor

>  <Form> (696)
free base

>  <CAS> (696)
603-00-9

>  <URL> (696)
http://selleckchem.com/products/proxyphylline.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/10232009592D

 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> (697)
2200

>  <Formula> (697)
C21H27Cl3N2O3

>  <MolWeight> (697)
461.80968

>  <Cat> (697)
S4849

>  <Name> (697)
Levocetirizine Dihydrochloride

>  <Synonyms> (697)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (697)
Histamine Receptor

>  <Form> (697)
dihydrochloride 

>  <CAS> (697)
130018-87-0

>  <URL> (697)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4892 Phenibut.cdx
csChFnd80/10232009592D

 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> (698)
2209

>  <Formula> (698)
C10H13NO2

>  <MolWeight> (698)
179.21572

>  <Cat> (698)
S4892

>  <Name> (698)
Phenibut

>  <Synonyms> (698)
Aminophenylbutyric acid, Fenibut, Fenigam, Phenigam, Phenybut, PhGABA, ¦Â-Phenyl-¦Ã-aminobutyric acid

>  <Target> (698)
GABA Receptor

>  <Form> (698)
free base

>  <CAS> (698)
1078-21-3

>  <URL> (698)
http://selleckchem.com/products/phenibut.html

$$$$
S4969 Tropine.cdx
csChFnd80/10232009592D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6508    2.7667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1302    4.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8644    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    1.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    3.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    0.0000    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 11  1  6  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  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  1  0  0  0
  7 10  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (699)
2214

>  <Formula> (699)
C8H15NO

>  <MolWeight> (699)
141.2108

>  <Cat> (699)
S4969

>  <Name> (699)
Tropine

>  <Synonyms> (699)
Pseudotropine, 3alpha-Tropanol

>  <Target> (699)
Others

>  <Form> (699)
free base

>  <CAS> (699)
120-29-6

>  <URL> (699)
http://selleckchem.com/products/tropine.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/10232009592D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2409    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    5.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    6.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3185    4.1579    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  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  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
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (700)
2222

>  <Formula> (700)
C15H15NO3

>  <MolWeight> (700)
257.2845

>  <Cat> (700)
S4832

>  <Name> (700)
Tolmetin

>  <Synonyms> (700)
Tolectin

>  <Target> (700)
Immunology & Inflammation related

>  <Form> (700)
free base

>  <CAS> (700)
26171-23-3

>  <URL> (700)
http://selleckchem.com/products/tolmetin.html

$$$$
S4839 Mosapride.cdx
csChFnd80/10232009592D

 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> (701)
2224

>  <Formula> (701)
C21H25ClFN3O3

>  <MolWeight> (701)
421.8929032

>  <Cat> (701)
S4839

>  <Name> (701)
Mosapride

>  <Synonyms> (701)
N/A

>  <Target> (701)
5-HT Receptor

>  <CAS> (701)
112885-41-3

>  <URL> (701)
http://selleckchem.com/products/mosapride.html

$$$$
S4887 Nikethamide.cdx
csChFnd80/10232009592D

 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> (702)
2234

>  <Formula> (702)
C10H14N2O

>  <MolWeight> (702)
178.23096

>  <Cat> (702)
S4887

>  <Name> (702)
Nikethamide

>  <Synonyms> (702)
Corvin, Anacardone

>  <Target> (702)
Others

>  <Form> (702)
free base

>  <CAS> (702)
59-26-7

>  <URL> (702)
http://selleckchem.com/products/nikethamide.html

$$$$
S4961 3,4,5-Trimethoxycinnamic acid.cdx
csChFnd80/10232009592D

 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
  1 11  1  0  0  0  0
 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> (703)
2247

>  <Formula> (703)
C12H14O5

>  <MolWeight> (703)
238.23656

>  <Cat> (703)
S4961

>  <Name> (703)
3,4,5-Trimethoxycinnamic acid

>  <Synonyms> (703)
N/A

>  <Target> (703)
Others

>  <Form> (703)
free base

>  <CAS> (703)
90-50-6

>  <URL> (703)
http://selleckchem.com/products/trimethoxycinnamic-acid.html

$$$$
S4973 Iminostilbene.cdx
csChFnd80/10232009592D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.7017    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007    2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5953    0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8572    1.9663    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  2  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
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (704)
2252

>  <Formula> (704)
C14H11N

>  <MolWeight> (704)
193.24384

>  <Cat> (704)
S4973

>  <Name> (704)
Iminostilbene

>  <Synonyms> (704)
Dibenzazepine

>  <Target> (704)
Others

>  <Form> (704)
free base

>  <CAS> (704)
256-96-2

>  <URL> (704)
http://selleckchem.com/products/iminostilbene.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/10232009592D

 45 49  0  0  0  0  0  0  0  0999 V2000
   12.3119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.8000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    5.5523    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
    8.6746    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8249    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
  3  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
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 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
 19 20  1  0  0  0  0
 20 14  2  0  0  0  0
 12 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 12  1  0  0  0  0
 16 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
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 17 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 34  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 28 42  1  0  0  0  0
 34 45  2  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (705)
2254

>  <Formula> (705)
C34H38N3O7P

>  <MolWeight> (705)
631.655181

>  <Cat> (705)
S4977

>  <Name> (705)
Efonidipine

>  <Synonyms> (705)
NZ-105

>  <Target> (705)
Calcium Channel

>  <Form> (705)
free base

>  <CAS> (705)
111011-63-3

>  <URL> (705)
http://selleckchem.com/products/efonidipine.html

$$$$
S5019 Indobufen.cdx
csChFnd80/10232009592D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.5792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7792    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
   10.1792    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8793    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2793    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  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  1  0  0  0  0
  7  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  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
 14 17  1  0  0  0  0
 15 16  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
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 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (706)
2256

>  <Formula> (706)
C18H17NO3

>  <MolWeight> (706)
295.33248

>  <Cat> (706)
S5019

>  <Name> (706)
Indobufen

>  <Synonyms> (706)
Ibustrin, K 3920

>  <Target> (706)
Others

>  <Form> (706)
free base

>  <CAS> (706)
63610-08-2

>  <URL> (706)
http://selleckchem.com/products/indobufen.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/10232009592D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    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
    6.0748    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    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
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (707)
2261

>  <Formula> (707)
C18H27NO3

>  <MolWeight> (707)
305.41188

>  <Cat> (707)
S1990

>  <Name> (707)
Capsaicin

>  <Synonyms> (707)
Qutenza, Vanilloid

>  <Target> (707)
Others

>  <CAS> (707)
404-86-4

>  <URL> (707)
http://www.selleckchem.com/products/Capsaicin(Qutenza).html

$$$$
Sodium valproate.cdx
csChFnd80/10232009592D

 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> (708)
2268

>  <Formula> (708)
C8H15NaO2

>  <MolWeight> (708)
166.19327

>  <Cat> (708)
S1168

>  <Name> (708)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (708)
N/A 

>  <Target> (708)
GABA Receptor, HDAC

>  <CAS> (708)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (708)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/10232009592D

 68 74  0  0  0  0  0  0  0  0999 V2000
    6.9238    8.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.0475   11.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3238    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    8.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    8.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6762   11.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    6.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3713   11.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8666   11.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2000   10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    7.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    9.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   10.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    4.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   13.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8666   13.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4478   13.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    7.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0476    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3620    4.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   15.7428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2954   12.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    6.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    1.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    1.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2001    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4478   15.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6475   12.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2001    1.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    4.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1525   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0000   16.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6477   11.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    1.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    1.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4953   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6000   16.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   19.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9905   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2856   10.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285    4.1907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6191    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2475   19.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0954   18.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191    3.5811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    5.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7999    4.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    8.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285   12.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    6.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430   12.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191    4.6792    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  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 64  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 65  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 18  1  6  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 14  1  1  0  0  0
 13 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 66  1  6  0  0  0
 16 22  1  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  1  0  0  0
 31 24  1  1  0  0  0
 25 32  1  0  0  0  0
 26 33  1  1  0  0  0
 29 34  1  6  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 40 34  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  1  0  0  0
 36 43  1  1  0  0  0
 36 41  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 52 59  1  6  0  0  0
 53 60  1  0  0  0  0
 57 61  1  0  0  0  0
 57 62  1  1  0  0  0
 58 61  1  0  0  0  0
 61 63  1  6  0  0  0
 19 67  1  6  0  0  0
 48 68  1  6  0  0  0
M  END
>  <Mol_ID> (709)
2271

>  <Formula> (709)
C47H80O18

>  <MolWeight> (709)
933.1273

>  <Cat> (709)
S3785

>  <Name> (709)
Notoginsenoside R1

>  <Synonyms> (709)
Sanchinoside R1

>  <Target> (709)
Others

>  <Form> (709)
free base

>  <CAS> (709)
80418-24-2

>  <URL> (709)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/10232009592D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4262    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0008    0.0000 O   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
    4.8469    2.7991    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
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (710)
2274

>  <Formula> (710)
C9H10O4

>  <MolWeight> (710)
182.1733

>  <Cat> (710)
S3969

>  <Name> (710)
Veratric acid

>  <Synonyms> (710)
3,4-Dimethoxybenzoic acid

>  <Target> (710)
Immunology & Inflammation related

>  <Form> (710)
free base

>  <CAS> (710)
34152

>  <URL> (710)
http://selleckchem.com/products/veratric-acid.html

$$$$
Isotretinoin.cdx
csChFnd80/10232009592D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1457    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376    0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    0.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    3.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    3.8751    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
  5  1  2  0  0  0  0
  4  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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 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 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (711)
2281

>  <Formula> (711)
C20H28O2

>  <MolWeight> (711)
300.43512

>  <Cat> (711)
S1379

>  <Name> (711)
Isotretinoin 

>  <Synonyms> (711)
13-cis retinoic acid

>  <Target> (711)
hydroxylase

>  <Form> (711)
free base

>  <CAS> (711)
4759-48-2

>  <URL> (711)
http://www.selleckchem.com/products/Isotretinoin.html

$$$$
Propranolol HCl.cdx
csChFnd80/10232009592D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  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
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  3  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
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    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
 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
 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> (712)
2287

>  <Formula> (712)
C16H22ClNO2

>  <MolWeight> (712)
295.80438

>  <Cat> (712)
S4076

>  <Name> (712)
Propranolol HCl

>  <Synonyms> (712)
N/A

>  <Target> (712)
Adrenergic Receptor

>  <Form> (712)
Hydrochloride

>  <CAS> (712)
318-98-9

>  <URL> (712)
http://www.selleckchem.com/products/propranolol-hcl.html

$$$$
(R)-baclofen.cdx
csChFnd80/10232009592D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8582    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   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
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  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
 10 12  2  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (713)
2296

>  <Formula> (713)
C10H12ClNO2

>  <MolWeight> (713)
213.66078

>  <Cat> (713)
S3072

>  <Name> (713)
(R)-baclofen

>  <Synonyms> (713)
N/A

>  <Target> (713)
GABA Receptor

>  <Form> (713)
Free Base

>  <CAS> (713)
69308-37-8

>  <URL> (713)
http://www.selleckchem.com/products/r-baclofen.html

$$$$
Ambroxol HCl.cdx
csChFnd80/10232009592D

 19 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0758    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2261    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    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
  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
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  6  0  0  0
  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (714)
2299

>  <Formula> (714)
C13H19Br2ClN2O

>  <MolWeight> (714)
414.56376

>  <Cat> (714)
S3064

>  <Name> (714)
Ambroxol HCl

>  <Synonyms> (714)
N/A

>  <Target> (714)
Sodium Channel

>  <Form> (714)
Hydrochloride

>  <CAS> (714)
23828-92-4

>  <URL> (714)
http://www.selleckchem.com/products/ambroxol-hcl.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/10232009592D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   13.3823    8.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (715)
2306

>  <Formula> (715)
C19H22ClN5O4

>  <MolWeight> (715)
419.86208

>  <Cat> (715)
S1424

>  <Name> (715)
Prazosin HCl

>  <Synonyms> (715)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (715)
Others

>  <Form> (715)
Hydrochloride

>  <CAS> (715)
19237-84-4

>  <URL> (715)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
Vinpocetine.cdx
csChFnd80/10232009592D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0558    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2682    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  2  0  0  0  0
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 13  9  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 10  1  0  0  0  0
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 19 11  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (716)
2311

>  <Formula> (716)
C22H26N2O2

>  <MolWeight> (716)
350.45404

>  <Cat> (716)
S2110

>  <Name> (716)
Vinpocetine (Cavinton)

>  <Synonyms> (716)
N/A

>  <Target> (716)
Sodium Channel

>  <Form> (716)
Free Base

>  <CAS> (716)
42971-09-5

>  <URL> (716)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

$$$$
ACY-1215.cdx
csChFnd80/10232009592D

 32 34  0  0  0  0  0  0  0  0999 V2000
    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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   15.7238    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.0927    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  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
 19  9  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (717)
2322

>  <Formula> (717)
C24H27N5O3

>  <MolWeight> (717)
433.50288

>  <Cat> (717)
S8001

>  <Name> (717)
ACY-1215

>  <Synonyms> (717)
N/A

>  <Target> (717)
HDAC

>  <Form> (717)
Free Base

>  <CAS> (717)
1316214-52-4

>  <URL> (717)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
Lu AA21004(vortioxetine).cdx
csChFnd80/10232009592D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (718)
2331

>  <Formula> (718)
C18H23BrN2S

>  <MolWeight> (718)
379.35762

>  <Cat> (718)
S8021

>  <Name> (718)
Vortioxetine (Lu AA21004) hydrobromide

>  <Synonyms> (718)
N/A

>  <Target> (718)
5-HT Receptor

>  <Form> (718)
Hydrobromide

>  <CAS> (718)
960203-27-4

>  <URL> (718)
http://www.selleckchem.com/products/vortioxetine-lu-aa21004-hydrobromide.html

$$$$
GW 0742.cdx
csChFnd80/10232009592D

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   13.5401    2.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6721    4.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2424    2.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    3.8666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6375    1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4525    3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2805    7.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3733    4.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
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  4  7  2  0  0  0  0
 13  4  1  0  0  0  0
  5 10  2  0  0  0  0
  6  5  1  0  0  0  0
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 21  6  1  0  0  0  0
 22  6  1  0  0  0  0
 23  6  1  0  0  0  0
 30  7  1  0  0  0  0
  8 11  2  0  0  0  0
 27  8  1  0  0  0  0
 11  9  1  0  0  0  0
 17  9  2  0  0  0  0
 10 17  1  0  0  0  0
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 31 12  1  0  0  0  0
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 20 14  2  0  0  0  0
 28 14  1  0  0  0  0
 15 24  2  0  0  0  0
 16 15  1  0  0  0  0
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 19 25  1  0  0  0  0
 24 29  1  0  0  0  0
 29 25  2  0  0  0  0
M  END
>  <Mol_ID> (719)
2332

>  <Formula> (719)
C21H17F4NO3S2

>  <MolWeight> (719)
471.4881928

>  <Cat> (719)
S8020

>  <Name> (719)
GW0742

>  <Synonyms> (719)
N/A

>  <Target> (719)
PPAR

>  <Form> (719)
Free Base

>  <CAS> (719)
317318-84-6

>  <URL> (719)
http://www.selleckchem.com/products/gw0742.html

$$$$
PRX-08066 maleate.cdx
csChFnd80/10232009592D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.2798    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5798    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1798    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4798    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5798    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1798    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6750    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    7.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2953    5.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2953    4.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705    4.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705    5.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    9.1727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5078    6.3727    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8083    6.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    4.2727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    5.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    5.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    4.2727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    7.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    6.6095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1009    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
  1  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  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
 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
  9 16  3  0  0  0  0
 11 17  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
 19 24  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
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 29 32  1  0  0  0  0
 33 35  1  0  0  0  0
 25 30  1  0  0  0  0
 22 25  1  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (720)
2333

>  <Formula> (720)
C23H21ClFN5O4S

>  <MolWeight> (720)
517.9603432

>  <Cat> (720)
S8010

>  <Name> (720)
PRX-08066 Maleic acid

>  <Synonyms> (720)
N/A

>  <Target> (720)
5-HT Receptor

>  <Form> (720)
Maleate

>  <CAS> (720)
866206-55-5

>  <URL> (720)
http://www.selleckchem.com/products/prx-08066.html

$$$$
Pemirolast potassium.cdx
csChFnd80/10232009592D

 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> (721)
2339

>  <Formula> (721)
C10H7KN6O

>  <MolWeight> (721)
266.30048

>  <Cat> (721)
S4008

>  <Name> (721)
Pemirolast (BMY 26517) potassium

>  <Synonyms> (721)
TWT-8152

>  <Target> (721)
Histamine Receptor

>  <Form> (721)
Potassium

>  <CAS> (721)
100299-08-9

>  <URL> (721)
http://www.selleckchem.com/products/pemirolast-bmy-26517-potassium.html

$$$$
(+)-Bicuculline.cdx
csChFnd80/10232009592D

 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
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    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
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    0.0000    2.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9911    8.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0300    4.8167    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 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> (722)
2344

>  <Formula> (722)
C20H17NO6

>  <MolWeight> (722)
367.35208

>  <Cat> (722)
S7071

>  <Name> (722)
(+)-Bicuculline

>  <Synonyms> (722)
D-Bicuculline

>  <Target> (722)
GABA Receptor

>  <Form> (722)
Free Base

>  <CAS> (722)
485-49-4

>  <URL> (722)
http://www.selleckchem.com/products/bicuculline.html

$$$$
N-Methyl-D-aspartic acid£¨NMDA£©.cdx
csChFnd80/10232009592D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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
    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 O   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
    0.0000    2.8000    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
  1  4  1  6  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
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (723)
2345

>  <Formula> (723)
C5H9NO4

>  <MolWeight> (723)
147.12926

>  <Cat> (723)
S7072

>  <Name> (723)
NMDA (N-Methyl-D-aspartic acid)

>  <Synonyms> (723)
N/A

>  <Target> (723)
GluR

>  <Form> (723)
Free Base

>  <CAS> (723)
6384-92-5

>  <URL> (723)
http://www.selleckchem.com/products/nmda-n-methyl-d-aspartic-acid.html

$$$$
Tariquidar.cdx
csChFnd80/10232009592D

 48 53  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 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
    7.2662    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 O   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
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2108    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2108    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4191    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4191    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  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  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 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
 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
 30 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 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 37 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 38  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
>  <Mol_ID> (724)
2356

>  <Formula> (724)
C38H38N4O6

>  <MolWeight> (724)
646.73152

>  <Cat> (724)
S8028

>  <Name> (724)
Tariquidar

>  <Synonyms> (724)
N/A

>  <Target> (724)
P-gp

>  <Form> (724)
Free Base

>  <CAS> (724)
206873-63-4

>  <URL> (724)
http://www.selleckchem.com/products/tariquidar.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/10232009592D

 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> (725)
2358

>  <Formula> (725)
C12H30Br2N2

>  <MolWeight> (725)
362.188

>  <Cat> (725)
S4069

>  <Name> (725)
Hexamethonium Dibromide

>  <Synonyms> (725)
N/A

>  <Target> (725)
AChR

>  <Form> (725)
Dibromide

>  <CAS> (725)
55-97-0

>  <URL> (725)
http://www.selleckchem.com/products/hexamethonium-bromide.html

$$$$
Flavoxate HCL.cdx
csChFnd80/10232009592D

 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
    3.6379    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   12.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    9.7292    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  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 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 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
 20 23  1  0  0  0  0
 21 24  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
 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
M  END
>  <Mol_ID> (726)
2360

>  <Formula> (726)
C24H26ClNO4

>  <MolWeight> (726)
427.92054

>  <Cat> (726)
S4027

>  <Name> (726)
Flavoxate HCl

>  <Synonyms> (726)
N/A

>  <Target> (726)
AChR

>  <Form> (726)
hydrochloride

>  <CAS> (726)
3717-88-2

>  <URL> (726)
http://www.selleckchem.com/products/flavoxate-hcl.html

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/10232009592D

 24 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  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
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    0.0000    0.0000 O   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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.2492    0.8876    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
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    5.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7350    5.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808    6.1809    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    7.8746    4.7803    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  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (727)
2363

>  <Formula> (727)
C14H34Cl2N2O6

>  <MolWeight> (727)
397.33556

>  <Cat> (727)
S4121

>  <Name> (727)
Succinylcholine Chloride Dihydrate

>  <Synonyms> (727)
Suxamethonium Chloride Dihydrate

>  <Target> (727)
AChR

>  <Form> (727)
Chloride

>  <CAS> (727)
6101-15-1

>  <URL> (727)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/10232009592D

 37 36  0  0  0  0  0  0  0  0999 V2000
    8.9399   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.9399    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   12.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
   12.5857   11.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   11.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    9.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (728)
2364

>  <Formula> (728)
C24H40N2O10S

>  <MolWeight> (728)
548.6468

>  <Cat> (728)
S4127

>  <Name> (728)
Terbutaline Sulfate

>  <Synonyms> (728)
N/A

>  <Target> (728)
Adrenergic Receptor

>  <Form> (728)
Sulfate

>  <CAS> (728)
23031-32-5 

>  <URL> (728)
https://www.selleckchem.com/products/terbutaline-sulfate.html

$$$$
AMG-517.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (729)
2365

>  <Formula> (729)
C20H13F3N4O2S

>  <MolWeight> (729)
430.4030296

>  <Cat> (729)
S7115

>  <Name> (729)
AMG-517

>  <Synonyms> (729)
N/A

>  <Target> (729)
TRPV

>  <Form> (729)
Free Base

>  <CAS> (729)
659730-32-2

>  <URL> (729)
https://www.selleckchem.com/products/amg-517.html

$$$$
GSK3787.cdx
csChFnd80/10232009592D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (730)
2368

>  <Formula> (730)
C15H12ClF3N2O3S

>  <MolWeight> (730)
392.7805896

>  <Cat> (730)
S8025

>  <Name> (730)
GSK3787

>  <Synonyms> (730)
N/A

>  <Target> (730)
PPAR

>  <Form> (730)
Free Base

>  <CAS> (730)
188591-46-0

>  <URL> (730)
https://www.selleckchem.com/products/gsk3787.html

$$$$
D-glutamine.cdx
csChFnd80/10232009592D

 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
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M  END
>  <Mol_ID> (731)
2388

>  <Formula> (731)
C5H10N2O3

>  <MolWeight> (731)
146.1445

>  <Cat> (731)
S1893

>  <Name> (731)
D-glutamine

>  <Synonyms> (731)
N/A

>  <Target> (731)
GluR

>  <Form> (731)
Free Base

>  <CAS> (731)
5959-95-5

>  <URL> (731)
http://www.selleckchem.com/products/D-glutamine.html

$$$$
Irsogladine.cdx
csChFnd80/10232009592D

 16 17  0  0  0  0  0  0  0  0999 V2000
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 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> (732)
2389

>  <Formula> (732)
C9H7Cl2N5

>  <MolWeight> (732)
256.09138

>  <Cat> (732)
S1929

>  <Name> (732)
Irsogladine

>  <Synonyms> (732)
N/A

>  <Target> (732)
AChR,PDE

>  <Form> (732)
Free Base

>  <CAS> (732)
57381-26-7

>  <URL> (732)
http://www.selleckchem.com/products/Irsogladine-maleate.html

$$$$
Gabapentin hcl.cdx
csChFnd80/10232009592D

 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
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  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (733)
2393

>  <Formula> (733)
C9H18ClNO2

>  <MolWeight> (733)
207.69772

>  <Cat> (733)
S1338

>  <Name> (733)
Gabapentin Hydrochloride

>  <Synonyms> (733)
Gabarone, Neurontin

>  <Target> (733)
GABA Receptor

>  <Form> (733)
Hydrochloride

>  <CAS> (733)
60142-95-2

>  <URL> (733)
http://www.selleckchem.com/products/Gabapentin.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/10232009592D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    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> (734)
2394

>  <Formula> (734)
C17H22BrNO3

>  <MolWeight> (734)
368.26548

>  <Cat> (734)
S1339

>  <Name> (734)
Galanthamine hydrobromide

>  <Synonyms> (734)
Reminyl

>  <Target> (734)
AChR
mAChRs

>  <Form> (734)
Hydrobromide

>  <CAS> (734)
19453

>  <URL> (734)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/10232009592D

 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> (735)
2395

>  <Formula> (735)
C18H25ClN4O

>  <MolWeight> (735)
348.8703

>  <Cat> (735)
S1345

>  <Name> (735)
Granisetron HCl

>  <Synonyms> (735)
Kytril

>  <Target> (735)
5-HT Receptor

>  <Form> (735)
Hydrochloride

>  <CAS> (735)
107007-99-8

>  <URL> (735)
http://www.selleckchem.com/products/Granisetron-Hydrochloride.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/10232009592D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (736)
2399

>  <Formula> (736)
C10H17ClN2O4S3

>  <MolWeight> (736)
360.90098

>  <Cat> (736)
S1375

>  <Name> (736)
Dorzolamide HCL

>  <Synonyms> (736)
Trusopt, Cosopt

>  <Target> (736)
Carbonic Anhydrase

>  <Form> (736)
Hydrochloride

>  <CAS> (736)
130693-82-2

>  <URL> (736)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Varenicline tartrate.cdx
csChFnd80/10232009592D

 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> (737)
2403

>  <Formula> (737)
C17H19N3O6

>  <MolWeight> (737)
361.34926

>  <Cat> (737)
S1440

>  <Name> (737)
Varenicline tartrate

>  <Synonyms> (737)
Chantix, Champix

>  <Target> (737)
AChR

>  <Form> (737)
Tartrate

>  <CAS> (737)
375815-87-5

>  <URL> (737)
http://www.selleckchem.com/products/Varenicline-tartrate.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/10232009592D

 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> (738)
2406

>  <Formula> (738)
C23H43N3O5

>  <MolWeight> (738)
441.60462

>  <Cat> (738)
S1506

>  <Name> (738)
Perindopril Erbumine (Aceon)

>  <Synonyms> (738)
Perindopril, Coversyl

>  <Target> (738)
RAAS

>  <Form> (738)
t-Butylamine

>  <CAS> (738)
107133-36-8

>  <URL> (738)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/10232009592D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1611    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    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
  1  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
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 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 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (739)
2410

>  <Formula> (739)
C19H32N2O4

>  <MolWeight> (739)
352.46838

>  <Cat> (739)
S1518

>  <Name> (739)
Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (739)
NeoProfen

>  <Target> (739)
COX

>  <Form> (739)
Lysine

>  <CAS> (739)
57469-77-9

>  <URL> (739)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/10232009592D

 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> (740)
2412

>  <Formula> (740)
C16H22ClN3

>  <MolWeight> (740)
291.81898

>  <Cat> (740)
S3146

>  <Name> (740)
Tripelennamine HCl

>  <Synonyms> (740)
N/A 

>  <Target> (740)
Histamine Receptor

>  <Form> (740)
HCl

>  <CAS> (740)
154-69-8

>  <URL> (740)
http://www.selleckchem.com/products/tripelennamine-hydrochloride.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/10232009592D

 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> (741)
2415

>  <Formula> (741)
C23H27FN4O2

>  <MolWeight> (741)
410.4844832

>  <Cat> (741)
S1615

>  <Name> (741)
Risperidone (Risperdal)

>  <Synonyms> (741)
R 64 766, Risperdal

>  <Target> (741)
5-HT Receptor

>  <Form> (741)
Free Base

>  <CAS> (741)
106266-06-2

>  <URL> (741)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/10232009592D

 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> (742)
2418

>  <Formula> (742)
C10H13NO4

>  <MolWeight> (742)
211.21452

>  <Cat> (742)
S1642

>  <Name> (742)
Methyldopa (Aldomet)

>  <Synonyms> (742)
Aldoril 

>  <Target> (742)
Others

>  <Form> (742)
Free Base

>  <CAS> (742)
555-30-6

>  <URL> (742)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
Deferiprone.cdx
csChFnd80/10232009592D

 10 10  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 N   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
    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    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (743)
2423

>  <Formula> (743)
C7H9NO2

>  <MolWeight> (743)
139.15186

>  <Cat> (743)
S4067

>  <Name> (743)
Deferiprone

>  <Synonyms> (743)
N/A

>  <Target> (743)
Others

>  <Form> (743)
Free Base

>  <CAS> (743)
30652-11-0

>  <URL> (743)
http://www.selleckchem.com/products/deferiprone.html

$$$$
Levamisole Hydrochloride.cdx
csChFnd80/10232009592D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.3322    3.9229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1551    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    3.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    5.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6410    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    5.0555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  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
  8  4  1  0  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 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  1  0  0  0
M  END
>  <Mol_ID> (744)
2424

>  <Formula> (744)
C11H13ClN2S

>  <MolWeight> (744)
240.75232

>  <Cat> (744)
S1939

>  <Name> (744)
(-)-Tetramisole 

>  <Synonyms> (744)
Ergamisol

>  <Target> (744)
Immunology & Inflammation related

>  <Form> (744)
Hydrochloride

>  <CAS> (744)
16595-80-5 

>  <URL> (744)
http://www.selleckchem.com/products/Levamisole-Hydrochloride(Ergamisol).html

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/10232009592D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5921    1.7626    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  6  0  0  0
M  END
>  <Mol_ID> (745)
2425

>  <Formula> (745)
C3H6N2O2

>  <MolWeight> (745)
102.09194

>  <Cat> (745)
S1998

>  <Name> (745)
D-Cycloserine

>  <Synonyms> (745)
Seromycin

>  <Target> (745)
Antifection

>  <Form> (745)
Free Base

>  <CAS> (745)
68-41-7

>  <URL> (745)
http://www.selleckchem.com/products/D-Cycloserine.html

$$$$
Sodium butyrate.cdx
csChFnd80/10232009592D

  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> (746)
2426

>  <Formula> (746)
C4H7NaO2

>  <MolWeight> (746)
110.08695

>  <Cat> (746)
S1999

>  <Name> (746)
Sodium butyrate

>  <Synonyms> (746)
Butyric acid sodium salt

>  <Target> (746)
HDAC

>  <Form> (746)
Sodium Salt

>  <CAS> (746)
156-54-7

>  <URL> (746)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/10232009592D

 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> (747)
2431

>  <Formula> (747)
C9H17NO2

>  <MolWeight> (747)
171.23678

>  <Cat> (747)
S2133

>  <Name> (747)
Gabapentin (Neurontin)

>  <Synonyms> (747)
Fanatrex, Gabarone, Neurontin

>  <Target> (747)
GABA Receptor

>  <Form> (747)
Free Base

>  <CAS> (747)
60142-96-3

>  <URL> (747)
http://www.selleckchem.com/products/Gabapentin(Neurontin).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/10232009592D

 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> (748)
2435

>  <Formula> (748)
C15H18N2O

>  <MolWeight> (748)
242.31622

>  <Cat> (748)
S2251

>  <Name> (748)
(-)-Huperzine A (HupA)

>  <Synonyms> (748)
N/A

>  <Target> (748)
AChR & GluR

>  <Form> (748)
Free Base

>  <CAS> (748)
102518-79-6

>  <URL> (748)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Donepezil HCl.cdx
csChFnd80/10232009592D

 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> (749)
2437

>  <Formula> (749)
C24H30ClNO3

>  <MolWeight> (749)
415.9529

>  <Cat> (749)
S2462

>  <Name> (749)
Donepezil HCl (Aricept)

>  <Synonyms> (749)
N/A 

>  <Target> (749)
AChR

>  <Form> (749)
Hydrochloride

>  <CAS> (749)
120011-70-3

>  <URL> (749)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
Neostigmine bromide.cdx
csChFnd80/10232009592D

 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> (750)
2439

>  <Formula> (750)
C12H19BrN2O2

>  <MolWeight> (750)
303.19546

>  <Cat> (750)
S2490

>  <Name> (750)
Neostigmine bromide (Prostigmin)

>  <Synonyms> (750)
Prostigmin, Vagostigmin

>  <Target> (750)
AChR

>  <Form> (750)
Bromide

>  <CAS> (750)
114-80-7

>  <URL> (750)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/10232009592D

 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> (751)
2440

>  <Formula> (751)
C13H23NO7S

>  <MolWeight> (751)
337.38922

>  <Cat> (751)
S2507

>  <Name> (751)
Salbutamol sulfate (Albuterol)

>  <Synonyms> (751)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (751)
Adrenergic Receptor

>  <Form> (751)
Sulfate

>  <CAS> (751)
51022-70-9

>  <URL> (751)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
ly404039.cdx
csChFnd80/10232009592D

 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> (752)
2443

>  <Formula> (752)
C7H9NO6S

>  <MolWeight> (752)
235.21446

>  <Cat> (752)
S6001

>  <Name> (752)
LY2140023 (LY404039)

>  <Synonyms> (752)
N/A 

>  <Target> (752)
GluR

>  <Form> (752)
Free Base

>  <CAS> (752)
635318-11-5

>  <URL> (752)
http://www.selleckchem.com/products/LY2140023(LY404039).html

$$$$
Nxy-059.cdx
csChFnd80/10232009592D

 23 21  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.1976    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
    6.0538    2.0976    0.0000 C   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
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    6.2927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1720    3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769    0.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434    3.9093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.1435    3.9093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  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  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  2  0  0  0  0
M  END
>  <Mol_ID> (753)
2444

>  <Formula> (753)
C11H13NNa2O7S2

>  <MolWeight> (753)
381.33296

>  <Cat> (753)
S6002

>  <Name> (753)
NXY-059 (Disufenton sodium)

>  <Synonyms> (753)
Cerovive, Disufenton Sodium

>  <Target> (753)
Others

>  <Form> (753)
Disodium salt

>  <CAS> (753)
168021-79-2

>  <URL> (753)
http://www.selleckchem.com/products/NXY-059.html

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/10232009592D

 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> (754)
2447

>  <Formula> (754)
C5H10N2O3

>  <MolWeight> (754)
146.1445

>  <Cat> (754)
S1749

>  <Name> (754)
L-Glutamine

>  <Synonyms> (754)
N/A

>  <Target> (754)
Others

>  <Form> (754)
Free Base

>  <CAS> (754)
56-85-9

>  <URL> (754)
http://www.selleckchem.com/products/Glutamine.html

$$$$
Ketanserin.cdx
csChFnd80/10232009592D

 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> (755)
2448

>  <Formula> (755)
C22H22FN3O3

>  <MolWeight> (755)
395.4267832

>  <Cat> (755)
S2232

>  <Name> (755)
Ketanserin (Vulketan Gel)

>  <Synonyms> (755)
R 41468, Vulketan Gel

>  <Target> (755)
5-HT Receptor

>  <Form> (755)
Free Base

>  <CAS> (755)
74050-98-9

>  <URL> (755)
http://www.selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
Neomycin sulfate.cdx
csChFnd80/10232009592D

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.0639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    9.6639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.9639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    9.6639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331   11.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.7639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   13.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.5688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   13.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    7.7539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.5415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5413    5.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413    5.3290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6413    6.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9413    7.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4462    6.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389    4.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365    6.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389    8.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0389    8.9621    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8618    7.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1933    8.2621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1933    9.6621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8618   10.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4307   11.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3220   10.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3220    7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1761    6.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5965    9.9147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5965    8.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8089    7.8147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0214    8.5147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0214    9.9147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8089   10.6147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8089   12.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2296    7.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8089    6.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2296   10.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0172    5.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241    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  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  2  8  1  1  0  0  0
  1  9  1  6  0  0  0
  3 10  1  6  0  0  0
  7 11  1  0  0  0  0
  4 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 14 19  1  6  0  0  0
 16 20  1  6  0  0  0
 17 21  1  1  0  0  0
 18 22  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 27  1  0  0  0  0
 27 23  1  0  0  0  0
 27 28  1  6  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  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
 37 38  1  6  0  0  0
 35 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  1  0  0  0
 40 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 43 47  1  0  0  0  0
M  END
>  <Mol_ID> (756)
2453

>  <Formula> (756)
C23H48N6O17S

>  <MolWeight> (756)
712.72222

>  <Cat> (756)
S2568

>  <Name> (756)
Neomycin sulfate

>  <Synonyms> (756)
N/A

>  <Target> (756)
Antifection

>  <Form> (756)
Sulfate

>  <CAS> (756)
1405-10-3

>  <URL> (756)
http://www.selleckchem.com/products/Neomycin-sulfate.html

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/10232009592D

 18 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3537    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (757)
2454

>  <Formula> (757)
C6H13Cl2N7O3

>  <MolWeight> (757)
302.11852

>  <Cat> (757)
S2560

>  <Name> (757)
Amiloride hydrochloride dihydrate

>  <Synonyms> (757)
MK-870

>  <Target> (757)
Sodium Channel

>  <Form> (757)
hydrochloride & dihydrate

>  <CAS> (757)
17440-83-4

>  <URL> (757)
http://www.selleckchem.com/products/amilorida.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/10232009592D

 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
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    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
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 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
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.4964    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  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  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 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 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> (758)
2459

>  <Formula> (758)
C25H29Cl3N2

>  <MolWeight> (758)
463.87016

>  <Cat> (758)
S1986

>  <Name> (758)
Meclizine dihydrochloride

>  <Synonyms> (758)
N/A

>  <Target> (758)
Others

>  <Form> (758)
Dihydrochloride

>  <CAS> (758)
1104-22-9

>  <URL> (758)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/10232009592D

 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
    4.5793    2.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.5451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
M  END
>  <Mol_ID> (759)
2461

>  <Formula> (759)
C14H15Cl2NS

>  <MolWeight> (759)
300.2466

>  <Cat> (759)
S1984

>  <Name> (759)
Ticlopidine hydrochloride

>  <Synonyms> (759)
N/A

>  <Target> (759)
P2 Receptor

>  <Form> (759)
Hydrochloride

>  <CAS> (759)
53885-35-1

>  <URL> (759)
http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/10232009592D

 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
    2.4249    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    2.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    3.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    0.8817    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
  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  8  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  2  0  0  0  0
 21 17  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 20  1  0  0  0  0
 18 26  2  0  0  0  0
M  END
>  <Mol_ID> (760)
2462

>  <Formula> (760)
C19H23Cl2N5O

>  <MolWeight> (760)
408.32482

>  <Cat> (760)
S2582

>  <Name> (760)
Trazodone hydrochloride (Desyrel)

>  <Synonyms> (760)
N/A 

>  <Target> (760)
5-HT Receptor

>  <Form> (760)
Hydrochloride

>  <CAS> (760)
25332-39-2 

>  <URL> (760)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/10232009592D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    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
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  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  3  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 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
 25 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 26  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (761)
2463

>  <Formula> (761)
C23H14Na2O11

>  <MolWeight> (761)
512.3302

>  <Cat> (761)
S1911

>  <Name> (761)
Disodium Cromoglycate

>  <Synonyms> (761)
Gynazole

>  <Target> (761)
Calcium Channel

>  <Form> (761)
Disodium Salt

>  <CAS> (761)
15826-37-6

>  <URL> (761)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Epalrestat.cdx
csChFnd80/10232009592D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9579    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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M  END
>  <Mol_ID> (762)
2464

>  <Formula> (762)
C15H13NO3S2

>  <MolWeight> (762)
319.39862

>  <Cat> (762)
S2035

>  <Name> (762)
Epalrestat

>  <Synonyms> (762)
N/A

>  <Target> (762)
Others

>  <Form> (762)
Free Base

>  <CAS> (762)
82159-09-9

>  <URL> (762)
http://www.selleckchem.com/products/epalrestat.html

$$$$
Lornoxicam.cdx
csChFnd80/10232009592D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (763)
2471

>  <Formula> (763)
C13H10ClN3O4S2

>  <MolWeight> (763)
371.8192

>  <Cat> (763)
S2047

>  <Name> (763)
Lornoxicam (Xefo)

>  <Synonyms> (763)
N/A 

>  <Target> (763)
COX

>  <Form> (763)
Free Base

>  <CAS> (763)
70374-39-9

>  <URL> (763)
http://www.selleckchem.com/products/lornoxicam-xefo.html

$$$$
Nefopam HCl.cdx
csChFnd80/10232009592D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (764)
2479

>  <Formula> (764)
C17H20ClNO

>  <MolWeight> (764)
289.7998

>  <Cat> (764)
S4180

>  <Name> (764)
Nefopam HCl

>  <Synonyms> (764)
N/A

>  <Target> (764)
Others

>  <Form> (764)
Hydrochloride

>  <CAS> (764)
23327-57-3

>  <URL> (764)
http://www.selleckchem.com/products/nefopam-hcl.html

$$$$
Xanthohumol.cdx
csChFnd80/10232009592D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (765)
2495

>  <Formula> (765)
C21H22O5

>  <MolWeight> (765)
354.39638

>  <Cat> (765)
S7889

>  <Name> (765)
Xanthohumol

>  <Synonyms> (765)
N/A

>  <Target> (765)
COX

>  <Form> (765)
Free Base

>  <CAS> (765)
6754-58-1

>  <URL> (765)
http://www.selleckchem.com/products/xanthohumol.html

$$$$
AZD3839.cdx
csChFnd80/10232009592D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (766)
2496

>  <Formula> (766)
C24H16F3N5

>  <MolWeight> (766)
431.4125496

>  <Cat> (766)
S7731

>  <Name> (766)
AZD3839

>  <Synonyms> (766)
N/A

>  <Target> (766)
BACE

>  <Form> (766)
Free Base

>  <CAS> (766)
1227163-84-9

>  <URL> (766)
http://www.selleckchem.com/products/azd3839.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (767)
2500

>  <Formula> (767)
C22H28FNa2O8P

>  <MolWeight> (767)
516.4046242

>  <Cat> (767)
S4028

>  <Name> (767)
Dexamethasone Sodium Phosphate

>  <Synonyms> (767)
N/A

>  <Target> (767)
IL Receptor

>  <Form> (767)
Disodium salt

>  <CAS> (767)
55203-24-2

>  <URL> (767)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
KN-93 H3PO4.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (768)
2501

>  <Formula> (768)
C26H32ClN2O8PS

>  <MolWeight> (768)
599.032641

>  <Cat> (768)
S7423

>  <Name> (768)
KN-93 Phosphate

>  <Synonyms> (768)
N/A

>  <Target> (768)
CaMK

>  <Form> (768)
Free Base

>  <CAS> (768)
1188890-41-6

>  <URL> (768)
http://www.selleckchem.com/products/kn-93-phosphate.html

$$$$
S4117.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (769)
2503

>  <Formula> (769)
C5H15N3O8P2

>  <MolWeight> (769)
307.135422

>  <Cat> (769)
S4117

>  <Name> (769)
Histamine Phosphate

>  <Synonyms> (769)
N/A

>  <Target> (769)
Histamine Receptor

>  <Form> (769)
Free Base

>  <CAS> (769)
51-74-1

>  <URL> (769)
http://www.selleckchem.com/products/histamine-phosphate.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/10232009592D

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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (770)
2511

>  <Formula> (770)
C18H23N5NaO8P

>  <MolWeight> (770)
491.367451

>  <Cat> (770)
S7858

>  <Name> (770)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (770)
dbcAMP

>  <Target> (770)
PKA

>  <Form> (770)
sodium salt

>  <CAS> (770)
16980-89-5

>  <URL> (770)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
Pyrilamine Maleate.cdx
csChFnd80/10232009592D

 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
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    7.0000    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
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 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (771)
2513

>  <Formula> (771)
C21H27N3O5

>  <MolWeight> (771)
401.45618

>  <Cat> (771)
S4382

>  <Name> (771)
Pyrilamine maleate

>  <Synonyms> (771)
Mepyramine Maleate

>  <Target> (771)
Others

>  <Form> (771)
maleate

>  <CAS> (771)
59-33-6

>  <URL> (771)
http://www.selleckchem.com/products/pyrila

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/10232009592D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.3047    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    3.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    4.4433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    4.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670    3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5527    2.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    4.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1568    1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1732    2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361    2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.4170    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  3  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 10  1  0  0  0  0
  6 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  6  1  0  0  0  0
M  END
>  <Mol_ID> (772)
2531

>  <Formula> (772)
C11H10N2O2S

>  <MolWeight> (772)
234.2743

>  <Cat> (772)
S7914

>  <Name> (772)
Isoxazole 9 (ISX-9)

>  <Synonyms> (772)
N/A

>  <Target> (772)
Others

>  <Form> (772)
Free Base

>  <CAS> (772)
832115-62-5

>  <URL> (772)
http://www.selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
PF-03084014.cdx
csChFnd80/10232009592D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5553    5.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019    3.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0324    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9477    5.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7706    6.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1629    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.3951    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
   20.9829    7.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    5.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5954    7.7596    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
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  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  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 28 29  1  0  0  0  0
 14 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Mol_ID> (773)
2536

>  <Formula> (773)
C27H41F2N5O

>  <MolWeight> (773)
489.6441464

>  <Cat> (773)
S8018

>  <Name> (773)
PF-03084014 (PF-3084014)

>  <Synonyms> (773)
N/A

>  <Target> (773)
Gamma-secretase

>  <Form> (773)
Free Base

>  <CAS> (773)
1290543-63-3

>  <URL> (773)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
P7C3.cdx
csChFnd80/10232009592D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.9122    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    3.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978    2.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    5.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    6.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    5.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    3.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395    8.2180    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4528    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.6061    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8066    2.8020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0186    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249    2.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4341    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4338    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8586    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8586    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6462    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8066    4.1927    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  1  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  1  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  3  1  0  0  0  0
  8 14  1  0  0  0  0
 11 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  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
 17 26  1  0  0  0  0
M  END
>  <Mol_ID> (774)
2549

>  <Formula> (774)
C21H18Br2N2O

>  <MolWeight> (774)
474.18842

>  <Cat> (774)
S7968

>  <Name> (774)
P7C3

>  <Synonyms> (774)
N/A

>  <Target> (774)
NAMPT

>  <Form> (774)
Free Base

>  <CAS> (774)
301353-96-8

>  <URL> (774)
http://www.selleckchem.com/products/p7c3.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/10232009592D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    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
  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 10  1  0  0  0  0
M  END
>  <Mol_ID> (775)
2567

>  <Formula> (775)
C8H16O2

>  <MolWeight> (775)
144.21144

>  <Cat> (775)
S3944

>  <Name> (775)
Valproic acid

>  <Synonyms> (775)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (775)
HDAC1

>  <Form> (775)
free base

>  <CAS> (775)
99-66-1

>  <URL> (775)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S5103 lutein.cdx
csChFnd80/10232009592D

 42 43  0  0  0  0  0  0  0  0999 V2000
   26.6707    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8840    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6707    4.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4562    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9846    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7822    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8872    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4563    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2458    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    4.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0297    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3171    4.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8201    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0297    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6036    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3941    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5422    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3257    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8997    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    2.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4077    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    3.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 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
 18 20  1  0  0  0  0
 19 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
 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
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
  8  3  1  0  0  0  0
M  END
>  <Mol_ID> (776)
2571

>  <Formula> (776)
C40H56O2

>  <MolWeight> (776)
568.87144

>  <Cat> (776)
S5103

>  <Name> (776)
lutein

>  <Synonyms> (776)
Xanthophyll, Xantofyl

>  <Target> (776)
Others

>  <Form> (776)
free base

>  <CAS> (776)
127-40-2

>  <URL> (776)
http://www.selleckchem.com/products/iutein.html

$$$$
S5119 Olivetol.cdx
csChFnd80/10232009592D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0401    3.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    4.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1348    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 10  1  0  0  0  0
  6  8  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
M  END
>  <Mol_ID> (777)
2572

>  <Formula> (777)
C11H16O2

>  <MolWeight> (777)
180.24354

>  <Cat> (777)
S5119

>  <Name> (777)
Olivetol

>  <Synonyms> (777)
5-Pentylresorcinol, 5-n-Amylresorcinol

>  <Target> (777)
CB1,CB2,CYP1A1,CYP2C19

>  <Form> (777)
free base

>  <CAS> (777)
500-66-3

>  <URL> (777)
http://www.selleckchem.com/products/olivetol.html

$$$$
S3756 Methyl salicylate.cdx
csChFnd80/10232009592D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4046    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    4.9194    0.0000 O   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
    0.0000    4.2252    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
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (778)
2574

>  <Formula> (778)
C8H8O3

>  <MolWeight> (778)
152.14732

>  <Cat> (778)
S3756

>  <Name> (778)
Methyl salicylate

>  <Synonyms> (778)
2-Carbomethoxyphenol, Betula oil, Gaultheria oil, Methyl 2-hydroxybenzoate, Natural wintergreen oil

>  <Target> (778)
TRPA1,TRPV1

>  <Form> (778)
free base

>  <CAS> (778)
119-36-8

>  <URL> (778)
http://www.selleckchem.com/products/methyl-salicylate.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/10232009592D

 11 11  0  0  0  0  0  0  0  0999 V2000
    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
    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
    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
    0.0000    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
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    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  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
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (779)
2575

>  <Formula> (779)
C9H8O

>  <MolWeight> (779)
132.15922

>  <Cat> (779)
S3763

>  <Name> (779)
Cinnamaldehyde

>  <Synonyms> (779)
N/A

>  <Target> (779)
TRPA1

>  <Form> (779)
free base

>  <CAS> (779)
14371-10-9

>  <URL> (779)
http://www.selleckchem.com/products/cinnamaldehyde.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/10232009592D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.6601    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    2.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0841    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    7.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    0.6564    0.0000 H   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  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
  5 23  1  1  0  0  0
  6 13  2  0  0  0  0
  6 14  1  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  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  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
M  END
>  <Mol_ID> (780)
2577

>  <Formula> (780)
C19H21NO2

>  <MolWeight> (780)
295.37554

>  <Cat> (780)
S3821

>  <Name> (780)
Nuciferine

>  <Synonyms> (780)
Sanjoinine E, (-)-Nuciferine, VLT 049|

>  <Target> (780)
Others

>  <Form> (780)
free base

>  <CAS> (780)
475-83-2

>  <URL> (780)
http://www.selleckchem.com/products/nuciferine.html

$$$$
S5101 Tabersonine hydrochloride.cdx
csChFnd80/10232009592D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.5423    4.3913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7963    5.1379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5423    3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    5.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    4.4081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7797    6.5345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    2.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    5.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    5.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    7.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    0.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    5.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950    1.8533    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  1  0  0  0
  2  6  1  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  2  0  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 15  1  6  0  0  0
  7 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
  2 26  1  6  0  0  0
M  END
>  <Mol_ID> (781)
2581

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C21H25ClN2O2

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Tabersonine hydrochloride

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A¦Â(1-42) aggregation

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hydrochloride

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29479-00-3

>  <URL> (781)
http://www.selleckchem.com/products/tabersonine-hydrochloride.html

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Carvacrol

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cymophenol

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free base

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499-75-2

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

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Amoxapine

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GlyT

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>  <CAS> (783)
14028-44-5

>  <URL> (783)
http://www.selleckchem.com/products/amoxapine.html

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2607

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C19H18N4O2

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AZD1080

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N/A

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GSK-3

>  <Form> (784)
Free Base

>  <CAS> (784)
612487-72-6

>  <URL> (784)
http://www.selleckchem.com/products/azd1080.html

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Liver X Receptor

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293754-55-9

>  <URL> (785)
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>  <CAS> (786)
895158-95-9

>  <URL> (786)
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   13.3326    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   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
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    3.6331    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  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
  4  9  1  0  0  0  0
  9 10  2  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 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
  7 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  7  1  0  0  0  0
 20 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
 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 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (787)
2632

>  <Formula> (787)
C21H23N7O3S

>  <MolWeight> (787)
453.51742

>  <Cat> (787)
S7253

>  <Name> (787)
AZD2858

>  <Synonyms> (787)
N/A

>  <Target> (787)
GSK-3

>  <Form> (787)
Free Base

>  <CAS> (787)
486424-20-8

>  <URL> (787)
http://www.selleckchem.com/products/azd2858.html

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/10232009592D

 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> (788)
2655

>  <Formula> (788)
C9H16ClNO2

>  <MolWeight> (788)
205.68184

>  <Cat> (788)
S4301

>  <Name> (788)
Aceclidine Hydrochloride

>  <Synonyms> (788)
N/A

>  <Target> (788)
Others

>  <Form> (788)
Hydrochloride

>  <CAS> (788)
56715-13-0

>  <URL> (788)
http://www.selleckchem.com/products/atenolol.html

$$$$

csChFnd80/10232009592D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.3623    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2304    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    2.7118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8833    4.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    4.7416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0079    3.3893    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4959    2.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858    3.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    4.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281    3.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1804    3.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703    4.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5427    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    4.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    0.0000    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  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  1  0  0  0
  3  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
 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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (789)
2658

>  <Formula> (789)
C17H32BrNO2

>  <MolWeight> (789)
362.34548

>  <Cat> (789)
S4305

>  <Name> (789)
anisotropine methylbromide

>  <Synonyms> (789)
N/A

>  <Target> (789)
Others

>  <Form> (789)
methylbromide

>  <CAS> (789)
80-50-2

>  <URL> (789)
http://www.selleckchem.com/products/anisotropine-methylbromide.html

$$$$
bephenium hydroxynaphthoate.cdx
csChFnd80/10232009592D

 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> (790)
2662

>  <Formula> (790)
C28H29NO4

>  <MolWeight> (790)
443.53416

>  <Cat> (790)
S4389

>  <Name> (790)
bephenium hydroxynaphthoate

>  <Synonyms> (790)
N/A

>  <Target> (790)
Others

>  <Form> (790)
hydroxynaphthoa

>  <CAS> (790)
3818-50-6

>  <URL> (790)
http://www.selleckchem.com/products/bephenium-hydroxynaphthoate.html

$$$$
camylofine chlorhydrate.cdx
csChFnd80/10232009592D

 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> (791)
2665

>  <Formula> (791)
C19H34Cl2N2O2

>  <MolWeight> (791)
393.39146

>  <Cat> (791)
S4391

>  <Name> (791)
camylofine chlorhydrate

>  <Synonyms> (791)
Camylofine Chlorhydrate

>  <Target> (791)
Others

>  <Form> (791)
chlorhydrate

>  <CAS> (791)
54-30-8

>  <URL> (791)
http://www.selleckchem.com/products/camylofin-chlorhydrate.html

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/10232009592D

 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
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    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> (792)
2674

>  <Formula> (792)
C19H36ClNO2

>  <MolWeight> (792)
345.94764

>  <Cat> (792)
S4373

>  <Name> (792)
DicycloMine  Hydrochloride

>  <Synonyms> (792)
Dicycloverine HCl

>  <Target> (792)
Others

>  <Form> (792)
Hydrochloride

>  <CAS> (792)
67-92-5

>  <URL> (792)
http://www.selleckchem.com/products/dicyclomine-hcl.html

$$$$
IMipraMine hydrochloride.cdx
csChFnd80/10232009592D

 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
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    5.0149    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1141    1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    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
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 11  1  1  0  0  0  0
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 13 14  1  0  0  0  0
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 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> (793)
2680

>  <Formula> (793)
C19H25ClN2

>  <MolWeight> (793)
316.8682

>  <Cat> (793)
S4377

>  <Name> (793)
IMipraMine hydrochloride

>  <Synonyms> (793)
Melipramine HCl

>  <Target> (793)
Others

>  <Form> (793)
hydrochloride

>  <CAS> (793)
113-52-0

>  <URL> (793)
http://www.selleckchem.com/products/imipramine-hcl.html

$$$$
mesoridazine besylate.cdx
csChFnd80/10232009592D

 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
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (794)
2685

>  <Formula> (794)
C27H32N2O4S3

>  <MolWeight> (794)
544.74898

>  <Cat> (794)
S4334

>  <Name> (794)
mesoridazine besylate

>  <Synonyms> (794)
N/A

>  <Target> (794)
Others

>  <Form> (794)
besylate

>  <CAS> (794)
32672-69-8

>  <URL> (794)
http://www.selleckchem.com/products/mesoridazine-besylate.html

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/10232009592D

 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
    3.6960   10.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788   11.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    8.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    8.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   12.5580    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2520   13.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   13.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   12.5746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   13.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0921   14.6828    0.0000 C   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
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  1  2  2  0  0  0  0
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  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
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 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
 16 19  2  0  0  0  0
 16 20  2  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
 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> (795)
2686

>  <Formula> (795)
C22H36N2O10S

>  <MolWeight> (795)
520.59364

>  <Cat> (795)
S4335

>  <Name> (795)
metaproterenol sulfate

>  <Synonyms> (795)
Orciprenaline Sulfate

>  <Target> (795)
Others

>  <Form> (795)
sulfate

>  <CAS> (795)
5874-97-5

>  <URL> (795)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

$$$$
metaraminol bitartrate.cdx
csChFnd80/10232009592D

 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
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    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
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    2.4750    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (796)
2687

>  <Formula> (796)
C13H19NO8

>  <MolWeight> (796)
317.29186

>  <Cat> (796)
S4336

>  <Name> (796)
metaraminol bitartrate

>  <Synonyms> (796)
Metaradrine Bitartrate

>  <Target> (796)
Others

>  <Form> (796)
bitartrate

>  <CAS> (796)
33402-03-8

>  <URL> (796)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

$$$$
nialamide.cdx
csChFnd80/10232009592D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0907    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8783    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (797)
2690

>  <Formula> (797)
C16H18N4O2

>  <MolWeight> (797)
298.33972

>  <Cat> (797)
S4342

>  <Name> (797)
nialamide

>  <Synonyms> (797)
N/A

>  <Target> (797)
Others

>  <Form> (797)
Free Base

>  <CAS> (797)
18969

>  <URL> (797)
http://www.selleckchem.com/products/nialamide.html

$$$$
pimozide.cdx
csChFnd80/10232009592D

 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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   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
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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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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 16 11  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  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 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 21 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 21  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (798)
2696

>  <Formula> (798)
C28H29F2N3O

>  <MolWeight> (798)
461.5461664

>  <Cat> (798)
S4358

>  <Name> (798)
pimozide

>  <Synonyms> (798)
N/A

>  <Target> (798)
Others

>  <Form> (798)
Free Base

>  <CAS> (798)
2062-78-4

>  <URL> (798)
http://www.selleckchem.com/products/pimozide.html

$$$$
proadifen hydrochloride .cdx
csChFnd80/10232009592D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.6871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  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 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
  7 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
 16 17  1  0  0  0  0
 14 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> (799)
2698

>  <Formula> (799)
C23H32ClNO2

>  <MolWeight> (799)
389.95868

>  <Cat> (799)
S4381

>  <Name> (799)
proadifen hydrochloride

>  <Synonyms> (799)
SKF 525-A HCl

>  <Target> (799)
Others

>  <Form> (799)
hydrochloride

>  <CAS> (799)
62-68-0

>  <URL> (799)
http://www.selleckchem.com/products/proadifen-hcl.html

$$$$
procyclidine hydrochloride.cdx
csChFnd80/10232009592D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
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 21 17  1  0  0  0  0
M  END
>  <Mol_ID> (800)
2700

>  <Formula> (800)
C19H30ClNO

>  <MolWeight> (800)
323.9006

>  <Cat> (800)
S4349

>  <Name> (800)
procyclidine hydrochloride

>  <Synonyms> (800)
N/A

>  <Target> (800)
Others

>  <Form> (800)
hydrochloride

>  <CAS> (800)
1508-76-5

>  <URL> (800)
http://www.selleckchem.com/products/procyclidine-hcl.html

$$$$
tacrine hydrochlorid.cdx
csChFnd80/10232009592D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.2758    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4260    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    4.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    4.3332    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  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  9  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <Mol_ID> (801)
2703

>  <Formula> (801)
C13H15ClN2

>  <MolWeight> (801)
234.7246

>  <Cat> (801)
S4357

>  <Name> (801)
tacrine hydrochlorid

>  <Synonyms> (801)
N/A

>  <Target> (801)
Others

>  <Form> (801)
hydrochlorid

>  <CAS> (801)
1684-40-8

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

$$$$
terfenadine.cdx
csChFnd80/10232009592D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.5000    5.4124    0.0000 C   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
    3.5000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8000    1.7751    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  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
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 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 23 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 23  1  0  0  0  0
M  END
>  <Mol_ID> (802)
2704

>  <Formula> (802)
C32H41NO2

>  <MolWeight> (802)
471.67344

>  <Cat> (802)
S4353

>  <Name> (802)
terfenadine

>  <Synonyms> (802)
N/A

>  <Target> (802)
Others

>  <Form> (802)
Free Base

>  <CAS> (802)
50679-08-8

>  <URL> (802)
http://www.selleckchem.com/products/terfenadine.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/10232009592D

 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
    0.0000    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    2.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    0.0188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    2.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    4.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    4.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    6.3411    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7436    7.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    9.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    7.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7253    2.7911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9693    0.7133    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
  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
  7  9  1  0  0  0  0
  8 10  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
 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
M  END
>  <Mol_ID> (803)
2705

>  <Formula> (803)
C21H27ClN2S2

>  <MolWeight> (803)
407.03548

>  <Cat> (803)
S5563

>  <Name> (803)
Thioridazine hydrochloride

>  <Synonyms> (803)
Aldazine, Mellaril

>  <Target> (803)
Others

>  <Form> (803)
hydrochloride 

>  <CAS> (803)
130-61-0

>  <URL> (803)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
tolmetin sodium.cdx
csChFnd80/10232009592D

 22 21  0  0  0  0  0  0  0  0999 V2000
    8.1910    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595    4.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595    1.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284    5.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197    4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415    3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5321    3.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2467    5.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5321    2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7445    1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9570    2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9570    3.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7445    4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1652    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   13.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.9351    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
  2  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
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 13 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 13  1  0  0  0  0
 17 20  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (804)
2706

>  <Formula> (804)
C15H18NNaO5

>  <MolWeight> (804)
315.29689

>  <Cat> (804)
S4360

>  <Name> (804)
tolmetin sodium

>  <Synonyms> (804)
N/A

>  <Target> (804)
Others

>  <Form> (804)
sodium

>  <CAS> (804)
64490-92-2

>  <URL> (804)
http://www.selleckchem.com/products/tolmetin-sodium.html

$$$$
Ebastine.cdx
csChFnd80/10232009592D

 35 38  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 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
    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 N   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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
   10.9119    7.0000    0.0000 C   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    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6117   10.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2675    8.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0267   10.0231    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
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 15 10  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 26 20  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  8 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  8  1  0  0  0  0
M  END
>  <Mol_ID> (805)
2707

>  <Formula> (805)
C32H39NO2

>  <MolWeight> (805)
469.65756

>  <Cat> (805)
S4262

>  <Name> (805)
Ebastine

>  <Synonyms> (805)
N/A

>  <Target> (805)
Others

>  <Form> (805)
Free Base

>  <CAS> (805)
90729-43-4

>  <URL> (805)
http://www.selleckchem.com/products/ebastine.html

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/10232009592D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (806)
2712

>  <Formula> (806)
C20H22N2O5

>  <MolWeight> (806)
370.39908

>  <Cat> (806)
S7295

>  <Name> (806)
RVX-208(RVX-000222)

>  <Synonyms> (806)
RVX-000222

>  <Target> (806)
Epigenetic Reader Domain

>  <Form> (806)
Free Base

>  <CAS> (806)
1044870-39-4

>  <URL> (806)
http://www.selleckchem.com/products/rvx-208.html

$$$$
trimipramine maleate.cdx
csChFnd80/10232009592D

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 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (807)
2714

>  <Formula> (807)
C24H30N2O4

>  <MolWeight> (807)
410.506

>  <Cat> (807)
S4416

>  <Name> (807)
trimipramine maleate

>  <Synonyms> (807)
N/A

>  <Target> (807)
Others

>  <Form> (807)
maleate

>  <CAS> (807)
521-78-8

>  <URL> (807)
http://www.selleckchem.com/products/trimipramine-maleate.html

$$$$
Mdivi-1.cdx
csChFnd80/10232009592D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6495    0.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (808)
2724

>  <Formula> (808)
C15H10Cl2N2O2S

>  <MolWeight> (808)
353.2231

>  <Cat> (808)
S7162

>  <Name> (808)
Mdivi-1

>  <Synonyms> (808)
N/A

>  <Target> (808)
Dynamin

>  <Form> (808)
Free Base

>  <CAS> (808)
338967-87-6

>  <URL> (808)
http://www.selleckchem.com/products/mdivi-1.html

$$$$
JSH-23.cdx
csChFnd80/10232009592D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (809)
2729

>  <Formula> (809)
C16H20N2

>  <MolWeight> (809)
240.3434

>  <Cat> (809)
S7351

>  <Name> (809)
JSH-23

>  <Synonyms> (809)
N/A

>  <Target> (809)
NF-¦ÊB

>  <Form> (809)
Free Base

>  <CAS> (809)
749886-87-1

>  <URL> (809)
http://www.selleckchem.com/products/jsh-23.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/10232009592D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (810)
2731

>  <Formula> (810)
C20H25N3O2

>  <MolWeight> (810)
339.4314

>  <Cat> (810)
S7292

>  <Name> (810)
RG2833 (RGFP109)

>  <Synonyms> (810)
N/A

>  <Target> (810)
HDAC

>  <Form> (810)
Free Base

>  <CAS> (810)
1215493-56-3

>  <URL> (810)
http://www.selleckchem.com/products/rg2833-rgfp109.html

$$$$
guanethidine sulfate.cdx
csChFnd80/10232009592D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.9808    6.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    8.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6161    3.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9984    3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0979    4.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2111    2.3813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5742    7.0485    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9693    7.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1790    7.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5742    5.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5742    8.4437    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
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  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
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 24 25  1  0  0  0  0
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 29 30  2  0  0  0  0
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 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (811)
2742

>  <Formula> (811)
C20H46N8O4S

>  <MolWeight> (811)
494.69544

>  <Cat> (811)
S4328

>  <Name> (811)
guanethidine sulfate

>  <Synonyms> (811)
N/A

>  <Target> (811)
Others

>  <Form> (811)
sulfate

>  <CAS> (811)
21952

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

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/10232009592D

 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> (812)
2743

>  <Formula> (812)
C9H16ClNO2

>  <MolWeight> (812)
205.68184

>  <Cat> (812)
S4376

>  <Name> (812)
Aceclidine HCl

>  <Synonyms> (812)
N/A

>  <Target> (812)
Others

>  <Form> (812)
hydrochloride

>  <CAS> (812)
6109-70-2

>  <URL> (812)
http://www.selleckchem.com/products/aceclidine-hcl.html

$$$$
LM-3228 AR-A014418.cdx
csChFnd80/10232009592D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.9176    5.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    4.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    3.6592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4682    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8929    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    4.2000    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  1  0  0  0  0
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  2  6  1  0  0  0  0
  4  9  1  0  0  0  0
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 17 20  1  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (813)
2751

>  <Formula> (813)
C12H12N4O4S

>  <MolWeight> (813)
308.31308

>  <Cat> (813)
S7435

>  <Name> (813)
AR-A014418

>  <Synonyms> (813)
GSK-3¦Â Inhibitor VIII

>  <Target> (813)
GSK-3

>  <Form> (813)
Free Base

>  <CAS> (813)
487021-52-3

>  <URL> (813)
http://www.selleckchem.com/products/ar-a014418.html

$$$$
FLI-06.cdx
csChFnd80/10232009592D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    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
    7.2746    6.3000    0.0000 C   0  0  3  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
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    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
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    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
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  1  2  1  0  0  0  0
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  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 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
  3 11  1  0  0  0  0
  6 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
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 15 20  2  0  0  0  0
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 21 23  1  0  0  0  0
 18 21  1  0  0  0  0
  4 15  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  2 26  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
 27 32  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (814)
2758

>  <Formula> (814)
C25H30N2O5

>  <MolWeight> (814)
438.5161

>  <Cat> (814)
S7399

>  <Name> (814)
FLI-06

>  <Synonyms> (814)
N/A

>  <Target> (814)
Gamma-secretase

>  <Form> (814)
Free Base

>  <CAS> (814)
313967-18-9

>  <URL> (814)
http://www.selleckchem.com/products/fli-06.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/10232009592D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.2540    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8499    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5530    4.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6371    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790    2.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1037    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3160    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3162    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5284    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7409    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9533    0.0001    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  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 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
 18 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
M  END
>  <Mol_ID> (815)
2763

>  <Formula> (815)
C17H30N2O5

>  <MolWeight> (815)
342.4305

>  <Cat> (815)
S7393

>  <Name> (815)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (815)
E-64d

>  <Target> (815)
Cysteine Protease

>  <Form> (815)
Free Base

>  <CAS> (815)
88321-09-9

>  <URL> (815)
http://www.selleckchem.com/products/Aloxistatin.html

$$$$
LM-3230 NH125.cdx
csChFnd80/10232009592D

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C27H45IN2

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NH125

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CaMK

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iodide

>  <CAS> (816)
278603-08-0

>  <URL> (816)
http://www.selleckchem.com/products/nh125.html

$$$$
1164470-53-4.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (817)
2770

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C18H15Cl4N3OS

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S7437

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Sal003

>  <Synonyms> (817)
N/A

>  <Target> (817)
phosphatase

>  <Form> (817)
Free Base

>  <CAS> (817)
1164470-53-4

>  <URL> (817)
http://www.selleckchem.com/products/sal003.html

$$$$
1-Azakenpaullone.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (818)
2776

>  <Formula> (818)
C15H10BrN3O

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>  <Name> (818)
1-Azakenpaullone

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N/A

>  <Target> (818)
GSK-3

>  <Form> (818)
Free Base

>  <CAS> (818)
676596-65-9

>  <URL> (818)
http://www.selleckchem.com/products/1-azakenpaullone.html

$$$$
ISRIB (trans-isomer).cdx
csChFnd80/10232009592D

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2778

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C22H24Cl2N2O4

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ISRIB (trans-isomer)

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N/A

>  <Target> (819)
PERK

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Free Base

>  <URL> (819)
http://www.selleckchem.com/products/isrib-trans-isomer.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/10232009592D

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2795

>  <Formula> (820)
C15H26N2O5

>  <MolWeight> (820)
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>  <Cat> (820)
S7392

>  <Name> (820)
Loxistatin Acid (E-64C)

>  <Synonyms> (820)
NSC 694279, EP 475

>  <Target> (820)
Cysteine Protease

>  <Form> (820)
Free Base

>  <CAS> (820)
76684-89-4

>  <URL> (820)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
OG-L002.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (821)
2800

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C15H15NO

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225.2857

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S7237

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OG-L002

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N/A

>  <Target> (821)
Histone demethylases

>  <Form> (821)
Free Base

>  <CAS> (821)
1357302-64-7

>  <URL> (821)
http://www.selleckchem.com/products/og-l002.html

$$$$
C646.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (822)
2801

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C24H19N3O6

>  <MolWeight> (822)
445.42416

>  <Cat> (822)
S7152

>  <Name> (822)
C646

>  <Synonyms> (822)
N/A

>  <Target> (822)
Histone Acetyltransferase

>  <Form> (822)
Free Base

>  <CAS> (822)
328968-36-1

>  <URL> (822)
http://www.selleckchem.com/products/c646.html

$$$$
KN-62.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (823)
2808

>  <Formula> (823)
C38H35N5O6S2

>  <MolWeight> (823)
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>  <Cat> (823)
S7422

>  <Name> (823)
KN-62

>  <Synonyms> (823)
N/A

>  <Target> (823)
Others

>  <Form> (823)
Free Base

>  <CAS> (823)
127191-97-3

>  <URL> (823)
http://www.selleckchem.com/products/kn-62.html

$$$$
EHT 1864.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (824)
2831

>  <Formula> (824)
C25H29Cl2F3N2O4S

>  <MolWeight> (824)
581.4749696

>  <Cat> (824)
S7482

>  <Name> (824)
EHT 1864 2HCl

>  <Synonyms> (824)
N/A

>  <Target> (824)
Rho

>  <Form> (824)
Dihydrochloride

>  <CAS> (824)
754240-09-0

>  <URL> (824)
http://www.selleckchem.com/products/eht-1864.html

$$$$
Rilmenidine phosphate.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (825)
2860

>  <Formula> (825)
C10H19N2O5P

>  <MolWeight> (825)
278.242021

>  <Cat> (825)
S7548

>  <Name> (825)
Rilmenidine Phosphate

>  <Synonyms> (825)
N/A

>  <Target> (825)
Others

>  <Form> (825)
Phosphate

>  <CAS> (825)
85409-38-7

>  <URL> (825)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

$$$$
 Optovin.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (826)
2875

>  <Formula> (826)
C15H13N3OS2

>  <MolWeight> (826)
315.41322

>  <Cat> (826)
S8073

>  <Name> (826)
Optovin

>  <Synonyms> (826)
N/A

>  <Target> (826)
Calcium Channel

>  <Form> (826)
Free Base

>  <CAS> (826)
348575-88-2

>  <URL> (826)
http://www.selleckchem.com/products/optovin.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/10232009592D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (827)
2880

>  <Formula> (827)
C23H27FN4O3

>  <MolWeight> (827)
426.4838832

>  <Cat> (827)
S1724

>  <Name> (827)
Paliperidone

>  <Synonyms> (827)
N/A

>  <Target> (827)
Dopamine Receptor

>  <Form> (827)
Free Base

>  <CAS> (827)
144598-75-4

>  <URL> (827)
http://www.selleckchem.com/products/Paliperidone(Invega).html

$$$$
GNF5837.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (828)
2902

>  <Formula> (828)
C28H21F4N5O2

>  <MolWeight> (828)
535.4922528

>  <Cat> (828)
S7519

>  <Name> (828)
GNF-5837

>  <Synonyms> (828)
N/A

>  <Target> (828)
Trk receptor

>  <Form> (828)
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219766-25-3

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http://www.selleckchem.com/products/ana-12.html

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Dasatinib Monohydrate

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BMS-354825 Monohydrate

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Src

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Monohydrate

>  <CAS> (834)
863127-77-9

>  <URL> (834)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

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143664-11-3

>  <URL> (835)
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phosphatase

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1026680-07-8

>  <URL> (836)
http://www.selleckchem.com/products/lb-100.html

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M  END
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3040

>  <Formula> (838)
C13H10Cl3N5

>  <MolWeight> (838)
342.611

>  <Cat> (838)
S7705

>  <Name> (838)
A-438079 HCl

>  <Synonyms> (838)
N/A

>  <Target> (838)
P2 Receptor

>  <Form> (838)
Hydrochloride

>  <CAS> (838)
899431-18-6

>  <URL> (838)
http://www.selleckchem.com/products/a-438079-hcl.html

$$$$
PLX3397.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (839)
3054

>  <Formula> (839)
C20H15ClF3N5

>  <MolWeight> (839)
417.8148096

>  <Cat> (839)
S7818

>  <Name> (839)
Pexidartinib (PLX3397)

>  <Synonyms> (839)
N/A

>  <Target> (839)
CSF-1R

>  <Form> (839)
Free Base

>  <CAS> (839)
1029044-16-3

>  <URL> (839)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

$$$$
E3330.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (840)
3061

>  <Formula> (840)
C21H30O6

>  <MolWeight> (840)
378.4593

>  <Cat> (840)
S7445

>  <Name> (840)
E3330

>  <Synonyms> (840)
N/A

>  <Target> (840)
DNA/RNA Synthesis

>  <Form> (840)
Free Base

>  <CAS> (840)
136164-66-4

>  <URL> (840)
http://www.selleckchem.com/products/e3330.html

$$$$
L-685,458.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (841)
3070

>  <Formula> (841)
C39H52N4O6

>  <MolWeight> (841)
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>  <Name> (841)
L-685,458

>  <Synonyms> (841)
N/A

>  <Target> (841)
Gamma-secretase

>  <Form> (841)
Free Base

>  <CAS> (841)
292632-98-5

>  <URL> (841)
http://www.selleckchem.com/products/l-685-458.html

$$$$
Entrectinib (RXDX-101, NMS-E628).cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (842)
3074

>  <Formula> (842)
C31H34F2N6O2

>  <MolWeight> (842)
560.6374664

>  <Cat> (842)
S7998

>  <Name> (842)
Entrectinib (RXDX-101)

>  <Synonyms> (842)
NMS-E628

>  <Target> (842)
Trk receptor

>  <Form> (842)
Free Base

>  <CAS> (842)
1108743-60-7

>  <URL> (842)
http://www.selleckchem.com/products/entrectinib-rxdx-101.html

$$$$
SKF38393.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (843)
3085

>  <Formula> (843)
C16H18ClNO2

>  <MolWeight> (843)
291.77262

>  <Cat> (843)
S7993

>  <Name> (843)
SKF38393 HCl

>  <Synonyms> (843)
N/A

>  <Target> (843)
Dopamine Receptor

>  <Form> (843)
Hydrochloride

>  <CAS> (843)
62717-42-4

>  <URL> (843)
http://www.selleckchem.com/products/skf38393-hcl.html

$$$$
Ripasudil (K-115) hydrochloride dihydrate.cdx
csChFnd80/10232009592D

 25 24  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 21 15  1  0  0  0  0
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M  END
>  <Mol_ID> (844)
3110

>  <Formula> (844)
C15H23ClFN3O4S

>  <MolWeight> (844)
395.8772232

>  <Cat> (844)
S7995

>  <Name> (844)
Ripasudil (K-115)

>  <Synonyms> (844)
N/A

>  <Target> (844)
ROCK

>  <Form> (844)
Hydrochloride dihydrate

>  <CAS> (844)
887375-67-9

>  <URL> (844)
http://www.selleckchem.com/products/ripasudil-k-115.html

$$$$
LM-3872.cdx
csChFnd80/10232009592D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (845)
3122

>  <Formula> (845)
C17H15N3O6S2

>  <MolWeight> (845)
421.4475

>  <Cat> (845)
S8172

>  <Name> (845)
Ro 61-8048

>  <Synonyms> (845)
N/A

>  <Target> (845)
Hydroxylase

>  <Form> (845)
Free Base

>  <CAS> (845)
199666-03-0

>  <URL> (845)
http://www.selleckchem.com/products/ro-61-8048.html

$$$$
SCH58261.cdx
csChFnd80/10232009592D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (846)
3125

>  <Formula> (846)
C18H15N7O

>  <MolWeight> (846)
345.358

>  <Cat> (846)
S8104

>  <Name> (846)
SCH58261

>  <Synonyms> (846)
N/A

>  <Target> (846)
Adenosine Receptor

>  <Form> (846)
Free Base

>  <CAS> (846)
160098-96-4

>  <URL> (846)
http://www.selleckchem.com/products/sch58261.html

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/10232009592D

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>  <Mol_ID> (847)
3133

>  <Formula> (847)
C54H74F2N6O10

>  <MolWeight> (847)
1005.1963664

>  <Cat> (847)
S8183

>  <Name> (847)
Pimavanserin

>  <Synonyms> (847)
ACP-103

>  <Target> (847)
5-HT Receptor

>  <Form> (847)
Tartrate

>  <CAS> (847)
706782-28-7

>  <URL> (847)
http://www.selleckchem.com/products/pimavanserin.html

$$$$
Bay K 8644.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (848)
3143

>  <Formula> (848)
C16H15F3N2O4

>  <MolWeight> (848)
356.2965096

>  <Cat> (848)
S7924

>  <Name> (848)
Bay K 8644

>  <Synonyms> (848)
N/A

>  <Target> (848)
Calcium Channel

>  <Form> (848)
Free Base

>  <CAS> (848)
71145-03-4

>  <URL> (848)
http://www.selleckchem.com/products/bay-k-8644.html

$$$$
PF-CBP1.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (849)
3152

>  <Formula> (849)
C29H37ClN4O3

>  <MolWeight> (849)
525.08208

>  <Cat> (849)
S8180

>  <Name> (849)
PF-CBP1 HCL

>  <Synonyms> (849)
N/A

>  <Target> (849)
Epigenetic Reader Domain

>  <Form> (849)
Hydrochloride

>  <URL> (849)
http://www.selleckchem.com/products/pf-cbp1.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (850)
3157

>  <Formula> (850)
C21H20F7N3O4S

>  <MolWeight> (850)
543.4550224

>  <Cat> (850)
S8219

>  <Name> (850)
Bitopertin (RG1678,RO-4917838)

>  <Synonyms> (850)
RG1678, RO-4917838

>  <Target> (850)
GlyT

>  <Form> (850)
Free Base

>  <CAS> (850)
845614-11-1

>  <URL> (850)
http://www.selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
SB366791.cdx
csChFnd80/10232009592D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (851)
3175

>  <Formula> (851)
C16H14ClNO2

>  <MolWeight> (851)
287.74086

>  <Cat> (851)
S8238

>  <Name> (851)
SB366791 (SB-366791)

>  <Synonyms> (851)
N/A

>  <Target> (851)
TRPV

>  <Form> (851)
Free Base

>  <CAS> (851)
472981-92-3

>  <URL> (851)
http://www.selleckchem.com/products/sb366791.html

$$$$
C-DIM12.cdx
csChFnd80/10232009592D

 26 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (852)
3181

>  <Formula> (852)
C23H17ClN2

>  <MolWeight> (852)
356.84748

>  <Cat> (852)
S8097

>  <Name> (852)
C-DIM12

>  <Synonyms> (852)
N/A

>  <Target> (852)
Immunology & Inflammation

>  <Form> (852)
Free Base

>  <CAS> (852)
178946-89-9

>  <URL> (852)
http://www.selleckchem.com/products/c-dim12.html

$$$$
FPS-ZM1.cdx
csChFnd80/10232009592D

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3191

>  <Formula> (853)
C20H22ClNO

>  <MolWeight> (853)
327.84778

>  <Cat> (853)
S8185

>  <Name> (853)
FPS-ZM1

>  <Synonyms> (853)
N/A

>  <Target> (853)
Others

>  <Form> (853)
Free Base

>  <CAS> (853)
945714-67-0

>  <URL> (853)
http://www.selleckchem.com/products/fps-zm1.html

$$$$
S4520 2-Aminoheptane.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (854)
3201

>  <Formula> (854)
C7H17N

>  <MolWeight> (854)
115.21658

>  <Cat> (854)
S4520

>  <Name> (854)
2-Aminoheptane

>  <Synonyms> (854)
Tuaminoheptanez, Tuamine, Heptamine, 1-Methylhexylamine, 2-Heptylamine

>  <Target> (854)
Others

>  <Form> (854)
Free Base

>  <CAS> (854)
123-82-0

>  <URL> (854)
http://www.selleckchem.com/products/2-aminoheptane.html

$$$$
Halothane.cdx
csChFnd80/10232009592D

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    0.0000    1.2124    0.0000 F   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
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (855)
3203

>  <Formula> (855)
C2HBrClF3

>  <MolWeight> (855)
197.3815496

>  <Cat> (855)
S4570

>  <Name> (855)
Halothane

>  <Synonyms> (855)
Narcotane

>  <Target> (855)
Others

>  <Form> (855)
Free Base

>  <CAS> (855)
151-67-7

>  <URL> (855)
http://www.selleckchem.com/products/halothane.html

$$$$
ZM241385.cdx
csChFnd80/10232009592D

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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (856)
3207

>  <Formula> (856)
C16H15N7O2

>  <MolWeight> (856)
337.336

>  <Cat> (856)
S8105

>  <Name> (856)
ZM241385

>  <Synonyms> (856)
N/A
N/A

>  <Target> (856)
Adenosine Receptor

>  <Form> (856)
Free Base

>  <CAS> (856)
139180-30-6

>  <URL> (856)
http://www.selleckchem.com/products/zm241385.html

$$$$
SKF96365.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (857)
3208

>  <Formula> (857)
C22H27ClN2O3

>  <MolWeight> (857)
402.91438

>  <Cat> (857)
S7999

>  <Name> (857)
SKF96365

>  <Synonyms> (857)
N/A

>  <Target> (857)
Calcium Channel

>  <Form> (857)
Hydrochloride

>  <CAS> (857)
130495-35-1

>  <URL> (857)
http://www.selleckchem.com/products/skf96365.html

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/10232009592D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4236    4.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (858)
3209

>  <Formula> (858)
C7H8O

>  <MolWeight> (858)
108.13782

>  <Cat> (858)
S4600

>  <Name> (858)
Benzyl alcohol

>  <Synonyms> (858)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (858)
Others

>  <Form> (858)
Free Base

>  <CAS> (858)
100-51-6

>  <URL> (858)
http://www.selleckchem.com/products/benzyl-alcohol.html

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/10232009592D

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    0.0000    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  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> (859)
3211

>  <Formula> (859)
C7H9ClN2O

>  <MolWeight> (859)
172.61216

>  <Cat> (859)
S4575

>  <Name> (859)
Pralidoxime (chloride)

>  <Synonyms> (859)
2-PAM (chloride)

>  <Target> (859)
AChR

>  <Form> (859)
Free Base

>  <CAS> (859)
51-15-0

>  <URL> (859)
http://www.selleckchem.com/products/pralidoxime-chloride.html

$$$$
L755507.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (860)
3216

>  <Formula> (860)
C30H40N4O6S

>  <MolWeight> (860)
584.7268

>  <Cat> (860)
S7974

>  <Name> (860)
L755507

>  <Synonyms> (860)
N/A

>  <Target> (860)
Adrenergic Receptor

>  <Form> (860)
Free Base

>  <CAS> (860)
159182-43-1

>  <URL> (860)
http://www.selleckchem.com/products/l755507.html

$$$$
IMR-1.cdx
csChFnd80/10232009592D

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    0.0000    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
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  8  9  1  0  0  0  0
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 12  8  1  0  0  0  0
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  2 15  1  0  0  0  0
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M  END
>  <Mol_ID> (861)
3224

>  <Formula> (861)
C15H15NO5S2

>  <MolWeight> (861)
353.4133

>  <Cat> (861)
S8280

>  <Name> (861)
IMR-1

>  <Synonyms> (861)
N/A

>  <Target> (861)
Gamma-secretase

>  <Form> (861)
Free Base

>  <CAS> (861)
310456-65-6

>  <URL> (861)
http://www.selleckchem.com/products/imr-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/10232009592D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (862)
3226

>  <Formula> (862)
C11H13IN4O4

>  <MolWeight> (862)
392.14979

>  <Cat> (862)
S8314

>  <Name> (862)
5-Iodotubercidin

>  <Synonyms> (862)
NSC 113939, 5-ITu

>  <Target> (862)
Adenosine Receptor

>  <Form> (862)
Free Base

>  <CAS> (862)
24386-93-4

>  <URL> (862)
http://www.selleckchem.com/products/5-iodotubercidin.html

$$$$
S4675 Tiagabine.cdx
csChFnd80/10232009592D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (863)
3228

>  <Formula> (863)
C20H25NO2S2

>  <MolWeight> (863)
375.548

>  <Cat> (863)
S4675

>  <Name> (863)
Tiagabine

>  <Synonyms> (863)
Gabitril, NO050328, NO328, TGB

>  <Target> (863)
GABA Receptor

>  <Form> (863)
Free Base

>  <CAS> (863)
115103-54-3

>  <URL> (863)
http://www.selleckchem.com/products/tiagabine.html

$$$$
S4694 Alosetron Hydrochloride.cdx
csChFnd80/10232009592D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.7657    1.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  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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 15 18  1  0  0  0  0
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  1 22  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (864)
3230

>  <Formula> (864)
C17H19ClN4O

>  <MolWeight> (864)
330.81196

>  <Cat> (864)
S4694

>  <Name> (864)
Alosetron Hydrochloride

>  <Synonyms> (864)
GR 68755C, GR 68755, GR 68755X, Lotronex, GR-68755, GR68755

>  <Target> (864)
5-HT Receptor

>  <Form> (864)
hydrochloride

>  <CAS> (864)
122852-69-1

>  <URL> (864)
http://www.selleckchem.com/products/alosetron-hydrochloride.html

$$$$
S4654 Netupitant.cdx
csChFnd80/10232009592D

 41 44  0  0  0  0  0  0  0  0999 V2000
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  8 19  1  0  0  0  0
  5  7  1  0  0  0  0
  2 26  1  0  0  0  0
  5 27  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
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
  2 28  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  0  0  0  0
M  END
>  <Mol_ID> (865)
3231

>  <Formula> (865)
C30H32F6N4O

>  <MolWeight> (865)
578.5916992

>  <Cat> (865)
S4654

>  <Name> (865)
Netupitant

>  <Synonyms> (865)
CID6451149, CID 6451149, CID-6451149

>  <Target> (865)
Substance P

>  <Form> (865)
Free Base

>  <CAS> (865)
290297-26-6

>  <URL> (865)
http://www.selleckchem.com/products/netupitant.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/10232009592D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8478    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    1.4082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    2.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    0.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6478    1.4082    0.0000 O   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
  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
  2 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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (866)
3233

>  <Formula> (866)
C18H27N3O6S3

>  <MolWeight> (866)
477.61848

>  <Cat> (866)
S7762

>  <Name> (866)
TRx0237 (LMTX) mesylate

>  <Synonyms> (866)
N/A

>  <Target> (866)
Microtubule Associated

>  <Form> (866)
Dimesylate

>  <CAS> (866)
1236208-20-0

>  <URL> (866)
http://www.selleckchem.com/products/trx0237-lmtx.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/10232009592D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  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
 17 18  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  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
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (867)
3234

>  <Formula> (867)
C29H50O2

>  <MolWeight> (867)
430.7061

>  <Cat> (867)
S4686

>  <Name> (867)
Vitamin E

>  <Synonyms> (867)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (867)
COX,VEGFR

>  <Form> (867)
Free Base

>  <CAS> (867)
21590

>  <URL> (867)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/10232009592D

 19 21  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  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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    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
    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
    9.6995    5.6000    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    5.6000    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
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (868)
3239

>  <Formula> (868)
C15H10O4

>  <MolWeight> (868)
254.2375

>  <Cat> (868)
S8319

>  <Name> (868)
7,8-Dihydroxyflavone

>  <Synonyms> (868)
7,8-DHF

>  <Target> (868)
Trk receptor

>  <Form> (868)
Free Base

>  <CAS> (868)
38183-03-8

>  <URL> (868)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
Rivastigmine.cdx
csChFnd80/10232009592D

 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
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8073    0.0000 O   0  0  0  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
    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
    8.4955    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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> (869)
3249

>  <Formula> (869)
C14H22N2O2

>  <MolWeight> (869)
250.33668

>  <Cat> (869)
S4687

>  <Name> (869)
Rivastigmine

>  <Synonyms> (869)
Rivastigmine, SDZ-ENA 713, Exelon

>  <Target> (869)
AChR

>  <Form> (869)
Free Base

>  <CAS> (869)
123441-03-2

>  <URL> (869)
http://www.selleckchem.com/products/rivastigmine.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/10232009592D

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.1990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.9990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.9990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    7.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5623    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    2.0927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    0.6951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7705    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5623    3.4903    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  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  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 23  1  0  0  0  0
 23 18  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  2  0  0  0  0
 18 28  1  6  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
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (870)
3253

>  <Formula> (870)
C19H18F5N5O5S

>  <MolWeight> (870)
523.433736

>  <Cat> (870)
S8173

>  <Name> (870)
Verubecestat (MK-8931) Trifluoroacetat

>  <Synonyms> (870)
MK-8931

>  <Target> (870)
BACE

>  <Form> (870)
Trifluoroacetat

>  <CAS> (870)
1286770-55-5(free base)

>  <URL> (870)
http://www.selleckchem.com/products/verubecestat-mk-8931.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/10232009592D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  1  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    1.4000    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   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
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Na  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
  3  7  2  0  0  0  0
  5  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
M  END
>  <Mol_ID> (871)
3265

>  <Formula> (871)
C5H8NNaO4

>  <MolWeight> (871)
169.11109

>  <Cat> (871)
S4721

>  <Name> (871)
L-Glutamic acid monosodium salt

>  <Synonyms> (871)
Monosodium glutamate|MSG

>  <Target> (871)
Others

>  <Form> (871)
sodium salt

>  <CAS> (871)
142-47-2

>  <URL> (871)
http://www.selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
LOXO-101.cdx
csChFnd80/10232009592D

 36 39  0  0  0  0  0  0  0  0999 V2000
    5.1544    6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    4.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    6.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7336    5.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    6.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    4.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433    3.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    1.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6495    4.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0419    3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6113    5.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5709    6.0746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3584    5.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    4.8894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7262    3.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    2.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    8.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    8.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    8.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    9.5018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    7.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    1.3951    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6  5  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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
 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 10  1  0  0  0  0
 19 23  1  6  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
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (872)
3278

>  <Formula> (872)
C21H24F2N6O6S

>  <MolWeight> (872)
526.5136664

>  <Cat> (872)
S7960

>  <Name> (872)
LOXO-101(sulfate)

>  <Synonyms> (872)
N/A

>  <Target> (872)
Trk receptor

>  <Form> (872)
sulfate

>  <CAS> (872)
1223405-08-0

>  <URL> (872)
http://www.selleckchem.com/products/loxo-101.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/10232009592D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    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
    2.4249    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
    4.8497    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
    0.0000    0.7000    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  1  0  0  0  0
M  END
>  <Mol_ID> (873)
3288

>  <Formula> (873)
C4H9NO2

>  <MolWeight> (873)
103.11976

>  <Cat> (873)
S4700

>  <Name> (873)
4-Aminobutyric acid

>  <Synonyms> (873)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (873)
GABA Receptor

>  <Form> (873)
Free Base

>  <CAS> (873)
20791

>  <URL> (873)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/10232009592D

  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 N   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 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> (874)
3289

>  <Formula> (874)
C3H7NO2

>  <MolWeight> (874)
89.09318

>  <Cat> (874)
S4702

>  <Name> (874)
Sarcosine

>  <Synonyms> (874)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (874)
NMDAR

>  <Form> (874)
Free Base

>  <CAS> (874)
107-97-1

>  <URL> (874)
http://www.selleckchem.com/products/sarcosine.html

$$$$
S4703 Choline bitartrate.cdx
csChFnd80/10232009592D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    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  2  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
    3.6373    3.5000    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
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   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    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  5  0  0  0  0  0  0  0  0  0  0
   11.0278    0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153    1.5102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2402    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5153    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4526    0.8102    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
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  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
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (875)
3290

>  <Formula> (875)
C9H19NO7

>  <MolWeight> (875)
253.24966

>  <Cat> (875)
S4703

>  <Name> (875)
Choline bitartrate

>  <Synonyms> (875)
2-hydroxyethyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

>  <Target> (875)
Others

>  <Form> (875)
tartrate

>  <CAS> (875)
87-67-2

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

$$$$
S4707 Oleic Acid.cdx
csChFnd80/10232009592D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    9.1000    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
    7.2746    8.4000    0.0000 C   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
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    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
   12.1244    7.0000    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
   13.3368    6.3000    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
   13.3368    4.9000    0.0000 C   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
   14.5492    4.2000    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
    1.2124   10.5000    0.0000 O   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
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    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
  3  5  1  0  0  0  0
  4  6  2  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
  8 10  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
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (876)
3291

>  <Formula> (876)
C18H34O2

>  <MolWeight> (876)
282.46136

>  <Cat> (876)
S4707

>  <Name> (876)
Oleic Acid

>  <Synonyms> (876)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (876)
Others

>  <Form> (876)
Free Base

>  <CAS> (876)
112-80-1

>  <URL> (876)
http://www.selleckchem.com/products/oleic-acid.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/10232009592D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (877)
3293

>  <Formula> (877)
C15H14O6

>  <MolWeight> (877)
290.26806

>  <Cat> (877)
S3974

>  <Name> (877)
(+)-Catechin hydrate

>  <Synonyms> (877)
N/A

>  <Target> (877)
Others

>  <Form> (877)
hydrate 

>  <CAS> (877)
225937-10-0

>  <URL> (877)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
AS101.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (878)
3303

>  <Formula> (878)
C2H8Cl3NO2Te

>  <MolWeight> (878)
312.04942

>  <Cat> (878)
S8301

>  <Name> (878)
AS101

>  <Synonyms> (878)
N/A

>  <Target> (878)
Others

>  <Form> (878)
Coordination Co

>  <CAS> (878)
106566-58-9

>  <URL> (878)
http://www.selleckchem.com/products/as101.html

$$$$
YM-58483 (BTP2).cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (879)
3318

>  <Formula> (879)
C15H9F6N5OS

>  <MolWeight> (879)
421.3202792

>  <Cat> (879)
S8380

>  <Name> (879)
YM-58483 (BTP2)

>  <Synonyms> (879)
N/A

>  <Target> (879)
Calcium Channel

>  <Form> (879)
Free Base

>  <CAS> (879)
223499-30-7

>  <URL> (879)
http://www.selleckchem.com/products/ym-58483-btp2.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (880)
3326

>  <Formula> (880)
C19H31N3O6

>  <MolWeight> (880)
397.46594

>  <Cat> (880)
S7420

>  <Name> (880)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (880)
Cathepsin B Inhibitor IV

>  <Target> (880)
Cysteine Protease

>  <Form> (880)
Free Base

>  <CAS> (880)
147859-80-1

>  <URL> (880)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
NS-398 (NS398).cdx
csChFnd80/10232009592D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (881)
3327

>  <Formula> (881)
C13H18N2O5S

>  <MolWeight> (881)
314.35742

>  <Cat> (881)
S8433

>  <Name> (881)
NS-398 (NS398)

>  <Synonyms> (881)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (881)
COX

>  <Form> (881)
Free Base

>  <CAS> (881)
123653-11-2

>  <URL> (881)
http://www.selleckchem.com/products/ns-398-ns398.html

$$$$
STO-609.cdx
csChFnd80/10232009592D

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Capsazepine

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N/A

>  <Target> (887)
TRPV

>  <Form> (887)
Free Base

>  <CAS> (887)
138977-28-3

>  <URL> (887)
http://www.selleckchem.com/products/capsazepine.html

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>  <Mol_ID> (888)
3360

>  <Formula> (888)
C23H17FN6O2

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>  <Cat> (888)
S8459

>  <Name> (888)
TAK-063

>  <Synonyms> (888)
Balipodect

>  <Target> (888)
PDE

>  <Form> (888)
Free Base

>  <CAS> (888)
1238697-26-1

>  <URL> (888)
http://www.selleckchem.com/products/tak-063.html

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S8291 Atractylenolide I.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (889)
3392

>  <Formula> (889)
C15H18O2

>  <MolWeight> (889)
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>  <Name> (889)
Atractylenolide I

>  <Synonyms> (889)
N/A

>  <Target> (889)
Immunology & Inflammation related

>  <Form> (889)
Free Base

>  <CAS> (889)
73069-13-3
73069-13-3

>  <URL> (889)
http://www.selleckchem.com/products/atractylenolide-i.html

$$$$
SUN11602.cdx
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>  <Mol_ID> (890)
3398

>  <Formula> (890)
C26H37N5O2

>  <MolWeight> (890)
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>  <Cat> (890)
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>  <Name> (890)
SUN11602

>  <Synonyms> (890)
N/A

>  <Target> (890)
FGFR

>  <Form> (890)
Free Base

>  <CAS> (890)
704869-38-5

>  <URL> (890)
http://www.selleckchem.com/products/sun11602.html

$$$$
GSK2193874.cdx
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M  END
>  <Mol_ID> (891)
3423

>  <Formula> (891)
C37H38BrF3N4O

>  <MolWeight> (891)
691.6230296

>  <Cat> (891)
S8367

>  <Name> (891)
GSK2193874

>  <Synonyms> (891)
N/A

>  <Target> (891)
TRPV

>  <Form> (891)
Free Base

>  <CAS> (891)
1336960-13-4

>  <URL> (891)
http://www.selleckchem.com/products/gsk2193874.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/10232009592D

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    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
    3.6373    2.8000    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    2.8000    0.0000 N   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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 11 12  2  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 18 19  1  0  0  0  0
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 20 27  2  0  0  0  0
 18 28  1  6  0  0  0
M  END
>  <Mol_ID> (892)
3433

>  <Formula> (892)
C17H17F2N5O3S

>  <MolWeight> (892)
409.4103864

>  <Cat> (892)
S8564

>  <Name> (892)
Verubecestat (MK-8931)

>  <Synonyms> (892)
N/A

>  <Target> (892)
BACE2 ,BACE1

>  <Form> (892)
free base

>  <CAS> (892)
1286770-55-5

>  <URL> (892)
http://www.selleckchem.com/products/verubecestat.html

$$$$
Sitravatinib (MGCD516 ).cdx
csChFnd80/10232009592D

 45 50  0  0  0  0  0  0  0  0999 V2000
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   15.0757    4.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8633    5.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8633    6.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2882    6.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5006    7.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (893)
3445

>  <Formula> (893)
C33H29F2N5O4S

>  <MolWeight> (893)
629.6762664

>  <Cat> (893)
S8573

>  <Name> (893)
Sitravatinib (MGCD516)

>  <Synonyms> (893)
MG-516

>  <Target> (893)
DDR2,EPHA3,Axl,Mer,FLT4,KDR,NTRK1,FLT1,etc

>  <Form> (893)
free base

>  <CAS> (893)
1123837-84-2

>  <URL> (893)
http://www.selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
A-317491.cdx
csChFnd80/10232009592D

 42 46  0  0  0  0  0  0  0  0999 V2000
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free base

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1693758-51-8

>  <URL> (896)
http://www.selleckchem.com/products/8-oh-dpat-8-hydroxy-dpat.html

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>  <URL> (897)
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 31  9  1  1  0  0  0
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 38 40  1  0  0  0  0
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M  END
>  <Mol_ID> (898)
3468

>  <Formula> (898)
C33H44FN5O3

>  <MolWeight> (898)
577.7325632

>  <Cat> (898)
S8511

>  <Name> (898)
Belizatinib (TSR-011)

>  <Synonyms> (898)
N/A

>  <Target> (898)
ALK,TRK

>  <Form> (898)
free base

>  <CAS> (898)
1357920-84-3

>  <URL> (898)
http://www.selleckchem.com/products/tsr-011-belizatinib.html

$$$$
S 38093.cdx
csChFnd80/10232009592D

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    9.7937    4.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7937    3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (899)
3476

>  <Formula> (899)
C17H24N2O2

>  <MolWeight> (899)
288.38466

>  <Cat> (899)
S8598

>  <Name> (899)
S 38093

>  <Synonyms> (899)
N/A

>  <Target> (899)
human H3 receptor,mouse H3 receptor,rat H3 r

>  <Form> (899)
free base

>  <CAS> (899)
862896-30-8

>  <URL> (899)
http://www.selleckchem.com/products/S-38093.html

$$$$
S3619 Citicoline sodium.cdx
csChFnd80/10232009592D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.4612    5.3353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4663    6.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3399    4.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    4.5186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2702    7.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6935    7.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487    3.2064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1484    3.1897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9332    4.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2665    8.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550    6.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
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  5 11  2  0  0  0  0
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 10 15  2  0  0  0  0
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 15 17  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (900)
3488

>  <Formula> (900)
C14H25N4NaO11P2

>  <MolWeight> (900)
510.305792

>  <Cat> (900)
S3619

>  <Name> (900)
Citicoline sodium

>  <Synonyms> (900)
CDP-choline

>  <Target> (900)
Others

>  <Form> (900)
sodium salt

>  <CAS> (900)
33818-15-4

>  <URL> (900)
http://www.selleckchem.com/products/citicoline-sodium.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/10232009592D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.3495    7.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0371    6.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2469   10.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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 11 14  1  0  0  0  0
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 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (901)
3503

>  <Formula> (901)
C19H23Cl2N5O2

>  <MolWeight> (901)
424.32422

>  <Cat> (901)
S3662

>  <Name> (901)
Pirenzepine dihydrochloride

>  <Synonyms> (901)
N/A

>  <Target> (901)
AChR

>  <Form> (901)
dihydrochloride

>  <CAS> (901)
29868-97-1

>  <URL> (901)
http://www.selleckchem.com/products/pirenzepine-dihydrochlori

$$$$
S3737 Cangrelor Tetrasodium.cdx
csChFnd80/10232009592D

 48 50  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  1  0  0  0
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 25 26  1  0  0  0  0
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 31 34  1  0  0  0  0
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 39 40  1  0  0  0  0
 43 44  1  0  0  0  0
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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (902)
3505

>  <Formula> (902)
C17H21Cl2F3N5Na4O12P3S2

>  <MolWeight> (902)
864.2865126

>  <Cat> (902)
S3737

>  <Name> (902)
Cangrelor Tetrasodium

>  <Synonyms> (902)
AR-C69931MX

>  <Target> (902)
P2Y12 receptor

>  <Form> (902)
tetrasodium salt

>  <CAS> (902)
163706-36-3

>  <URL> (902)
http://www.selleckchem.com/products/cangrelor-tetrasodium.html

$$$$
S3721 Bilastine.cdx
csChFnd80/10232009592D

 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
    8.7461    2.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0722    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6396    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3674    2.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3674    0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2626    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2193    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    6.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852    5.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4115    6.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
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 16  3  1  0  0  0  0
 22  4  1  0  0  0  0
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 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
 18 21  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  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> (903)
3506

>  <Formula> (903)
C28H37N3O3

>  <MolWeight> (903)
463.61168

>  <Cat> (903)
S3721

>  <Name> (903)
Bilastine

>  <Synonyms> (903)
N/A

>  <Target> (903)
H1 receptor

>  <Form> (903)
free base

>  <CAS> (903)
202189-78-4

>  <URL> (903)
http://www.selleckchem.com/products/bilastine.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/10232009592D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.9260    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.4396    0.0000 I   0  3  0  0  0  0  0  0  0  0  0  0
    4.5634    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0000    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
  8  9  2  0  0  0  0
  9  3  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
M  END
>  <Mol_ID> (904)
3507

>  <Formula> (904)
C12H8ClI

>  <MolWeight> (904)
314.54939

>  <Cat> (904)
S8639

>  <Name> (904)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (904)
N/A

>  <Target> (904)
NADPH oxidase

>  <Form> (904)
chloride

>  <CAS> (904)
4673-26-1

>  <URL> (904)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
ACY-738.cdx
csChFnd80/10232009592D

 20 22  0  0  0  0  0  0  0  0999 V2000
    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    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
    2.4249    5.6000    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    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    1.4000    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   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
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  7  1  0  0  0  0
M  END
>  <Mol_ID> (905)
3510

>  <Formula> (905)
C14H14N4O2

>  <MolWeight> (905)
270.28656

>  <Cat> (905)
S8648

>  <Name> (905)
ACY-738

>  <Synonyms> (905)
N/A

>  <Target> (905)
HDAC6

>  <Form> (905)
free base

>  <CAS> (905)
1375465-91-0

>  <URL> (905)
http://www.selleckchem.com/products/acy-738.html

$$$$
S3748 Acamprosate Calcium.cdx
csChFnd80/10232009592D

 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
    8.4523    0.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    2.0503    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8279    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
A   12
?0.5Ca2+?
M  END
>  <Mol_ID> (906)
3516

>  <Formula> (906)
C5H10NO4RS-

>  <MolWeight> (906)
180.2022

>  <Cat> (906)
S3748

>  <Name> (906)
Acamprosate CalciuM

>  <Synonyms> (906)
N-Acetylhomotaurine Calcium, calcium acetylhomotaurinate

>  <Target> (906)
GABA Receptor

>  <Form> (906)
calcium salt

>  <CAS> (906)
77337-73-6

>  <URL> (906)
http://www.selleckchem.com/products/acamprosate-calcium.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/10232009592D

 12 11  0  0  0  0  0  0  0  0999 V2000
    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  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
    7.2746    1.4000    0.0000 C   0  0  1  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
    3.6373    3.5000    0.0000 O   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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  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
M  END
>  <Mol_ID> (907)
3541

>  <Formula> (907)
C7H14N2O3

>  <MolWeight> (907)
174.19766

>  <Cat> (907)
S3852

>  <Name> (907)
L-Theanine

>  <Synonyms> (907)
N/A

>  <Target> (907)
Others

>  <Form> (907)
free base

>  <CAS> (907)
3081-61-6

>  <URL> (907)
http://www.selleckchem.com/products/l-theanine.html

$$$$
S5141 Pyrithioxin.cdx
csChFnd80/10232009592D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6448    4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    5.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    3.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    4.1826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    7.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    3.4870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    4.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9194    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1343    3.5043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1393    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3542    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0  0  0  0
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M  END
>  <Mol_ID> (908)
3546

>  <Formula> (908)
C16H20N2O4S2

>  <MolWeight> (908)
368.471

>  <Cat> (908)
S5141

>  <Name> (908)
Pyrithioxin

>  <Synonyms> (908)
Bonifen, Encefabol, Pyritinol, Vitamin B6 disulfide

>  <Target> (908)
Others

>  <Form> (908)
free base

>  <CAS> (908)
1098-97-1

>  <URL> (908)
http://www.selleckchem.com/products/pyrithioxin.html

$$$$
S5131 Homotaurine.cdx
csChFnd80/10232009592D

  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
    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (909)
3554

>  <Formula> (909)
C3H9NO3S

>  <MolWeight> (909)
139.17346

>  <Cat> (909)
S5131

>  <Name> (909)
Homotaurine

>  <Synonyms> (909)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (909)
GABA receptor

>  <Form> (909)
free base

>  <CAS> (909)
3687-18-1

>  <URL> (909)
http://www.selleckchem.com/products/homotaurine.html

$$$$
S5110 Safflower Yellow.cdx
csChFnd80/10232009592D

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   13.8820    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164    9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0930   10.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (910)
3575

>  <Formula> (910)
C43H42O22

>  <MolWeight> (910)
910.78038

>  <Cat> (910)
S5110

>  <Name> (910)
Safflower Yellow

>  <Synonyms> (910)
Safflor Yellow

>  <Target> (910)
Others

>  <Form> (910)
free base

>  <CAS> (910)
36338-96-2

>  <URL> (910)
http://www.selleckchem.com/products/safflower-yellow.html

$$$$
ML204.cdx
csChFnd80/10232009592D

 17 19  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
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M  END
>  <Mol_ID> (911)
3596

>  <Formula> (911)
C15H18N2

>  <MolWeight> (911)
226.31682

>  <Cat> (911)
S8691

>  <Name> (911)
ML204

>  <Synonyms> (911)
N/A

>  <Target> (911)
TRPC4

>  <Form> (911)
free base

>  <CAS> (911)
5465-86-1

>  <URL> (911)
http://www.selleckchem.com/products/ml204.html

$$$$
NGP 555.cdx
csChFnd80/10232009592D

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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 11 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  1  0  0  0  0
 18  9  2  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
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 22 23  2  0  0  0  0
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 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (912)
3601

>  <Formula> (912)
C23H23FN4S

>  <MolWeight> (912)
406.5189232

>  <Cat> (912)
S8603

>  <Name> (912)
NGP 555

>  <Synonyms> (912)
N/A

>  <Target> (912)
¦Ã-secretase

>  <Form> (912)
free base

>  <CAS> (912)
1304630-27-0

>  <URL> (912)
http://www.selleckchem.com/products/npg-555.html

$$$$
S3989 L-Hisidine.cdx
csChFnd80/10232009592D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.8529    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2912    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    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    2.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  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  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (913)
3602

>  <Formula> (913)
C6H9N3O2

>  <MolWeight> (913)
155.15456

>  <Cat> (913)
S3989

>  <Name> (913)
L-Hisidine

>  <Synonyms> (913)
Glyoxaline-5-alanine

>  <Target> (913)
Others

>  <Form> (913)
free base

>  <CAS> (913)
71-00-1

>  <URL> (913)
http://www.selleckchem.com/products/l-hisidine.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/10232009592D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    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
    9.7341    8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617    9.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   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
    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.3692   11.0956    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    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   10.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   11.4071    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
   12.0900   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0456   12.7720    0.0000 S   0  0  0  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
   11.3834   13.1847    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
    4.8497    3.5000    0.0000 C   0  0  1  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
    4.8497    2.1000    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
    3.6373    1.4000    0.0000 C   0  0  2  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
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    4.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415    5.7876    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
    4.8497   10.5000    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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  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  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  1  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 36  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 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> (914)
3607

>  <Formula> (914)
C27H33NO10S

>  <MolWeight> (914)
563.61662

>  <Cat> (914)
S5049

>  <Name> (914)
Thiocolchicoside

>  <Synonyms> (914)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (914)
GABA Receptor

>  <CAS> (914)
602-41-5

>  <URL> (914)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
S5085 Azamethiphos.cdx
csChFnd80/10232009592D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6414    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    2.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170    3.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520    1.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916    4.1332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486    5.4565    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.7057    6.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8377    3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    7.2881    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
  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
 12 14  1  0  0  0  0
 13 15  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
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (915)
3621

>  <Formula> (915)
C9H10ClN2O5PS

>  <MolWeight> (915)
324.677861

>  <Cat> (915)
S5085

>  <Name> (915)
Azamethiphos

>  <Synonyms> (915)
N/A

>  <Target> (915)
Others

>  <Form> (915)
free base

>  <CAS> (915)
35575-96-3

>  <URL> (915)
http://selleckchem.com/products/azamethiphos.html

$$$$
S5045 Nomilin.cdx
csChFnd80/10232009592D

 39 44  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.3026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9215    3.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1413    5.7122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3566    3.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763    4.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.4072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9215    6.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    7.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765    4.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.6319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5765    5.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305    3.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7123    6.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    6.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    8.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9967    0.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    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  1  0  0  0
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 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 37  1  6  0  0  0
 21 26  1  0  0  0  0
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 23 28  2  0  0  0  0
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 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (916)
3644

>  <Formula> (916)
C28H34O9

>  <MolWeight> (916)
514.56416

>  <Cat> (916)
S5045

>  <Name> (916)
Nomilin

>  <Synonyms> (916)
N/A

>  <Target> (916)
Others

>  <Form> (916)
free base

>  <CAS> (916)
1063-77-0

>  <URL> (916)
http://selleckchem.com/products/nomilin.html

$$$$
S5052 Granisetron.cdx
csChFnd80/10232009592D

 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
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    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
    2.3062    1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6616    2.6744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4836    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396    0.1780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8360    0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0140    2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580    3.3525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7693    3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0787    1.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706    1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 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> (917)
3645

>  <Formula> (917)
C18H24N4O

>  <MolWeight> (917)
312.40936

>  <Cat> (917)
S5052

>  <Name> (917)
Granisetron

>  <Synonyms> (917)
Sancuso, Kevatril, Granisetronum, Sustol

>  <Target> (917)
5-HT Receptor

>  <CAS> (917)
109889-09-0

>  <URL> (917)
http://selleckchem.com/products/granisetron.html

$$$$
S5066 Pramipexole dihydrochloride.cdx
csChFnd80/10232009592D

 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
    4.5939    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.1663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1663    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  1  0  0  0  0
  6  7  1  0  0  0  0
  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> (918)
3648

>  <Formula> (918)
C10H19Cl2N3S

>  <MolWeight> (918)
284.24896

>  <Cat> (918)
S5066

>  <Name> (918)
Pramipexole dihydrochloride

>  <Synonyms> (918)
N/A

>  <Target> (918)
Dopamine Receptor

>  <Form> (918)
dihydrochloride 

>  <CAS> (918)
104632-25-9

>  <URL> (918)
http://selleckchem.com/products/pramipexole-dihydrochloride.html

$$$$
S5075 Acotiamide.cdx
csChFnd80/10232009592D

 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
    4.4410    3.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    2.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (919)
3650

>  <Formula> (919)
C21H30N4O5S

>  <MolWeight> (919)
450.5517

>  <Cat> (919)
S5075

>  <Name> (919)
Acotiamide

>  <Synonyms> (919)
Acofide

>  <Target> (919)
AChR

>  <Form> (919)
free base

>  <CAS> (919)
185106-16-5

>  <URL> (919)
http://selleckchem.com/products/acotiamide.html

$$$$
S5100 Pralidoxime Iodide.cdx
csChFnd80/10232009592D

 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> (920)
3656

>  <Formula> (920)
C7H9IN2O

>  <MolWeight> (920)
264.06363

>  <Cat> (920)
S5100

>  <Name> (920)
Pralidoxime Iodide

>  <Synonyms> (920)
2-PAM

>  <Target> (920)
AChR

>  <Form> (920)
iodide salt

>  <CAS> (920)
94-63-3

>  <URL> (920)
http://selleckchem.com/products/pralidoxime-lodide.html

$$$$
S5305 2-Bromo-N-carbamoyl-3-methylbutanamide.cdx
csChFnd80/10232009592D

 11 10  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
    4.8497    1.4000    0.0000 C   0  0  3  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
    3.6373    3.5000    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
    4.8497    0.0000    0.0000 Br  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
    7.2746    1.4000    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
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (921)
3662

>  <Formula> (921)
C6H11BrN2O2

>  <MolWeight> (921)
223.06774

>  <Cat> (921)
S5305

>  <Name> (921)
Bromisoval

>  <Synonyms> (921)
bromovalerylurea, Isobromyl, Bromaral, BRN 1773255, 2-Bromo-N-carbamoyl-3-methylbutanamide

>  <Target> (921)
Others

>  <Form> (921)
free base

>  <CAS> (921)
496-67-3

>  <URL> (921)
http://selleckchem.com/products/bromisoval.html

$$$$
S5309 Propyphenazone.cdx
csChFnd80/10232009592D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.2068    2.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    3.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145    1.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473    3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    4.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    3.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    3.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    5.3752    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
  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
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  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
M  END
>  <Mol_ID> (922)
3663

>  <Formula> (922)
C14H18N2O

>  <MolWeight> (922)
230.30552

>  <Cat> (922)
S5309

>  <Name> (922)
Propyphenazone (4-Isopropylantipyrine)

>  <Synonyms> (922)
Isopropylantipyrine, Isopropyrine

>  <Target> (922)
Others

>  <Form> (922)
free base

>  <CAS> (922)
479-92-5

>  <URL> (922)
http://selleckchem.com/products/propyphenazone.html

$$$$
S4957 Linalool.cdx
csChFnd80/10232009592D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  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
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    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    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
    1.2124    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
  3  7  2  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
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (923)
3673

>  <Formula> (923)
C10H18O

>  <MolWeight> (923)
154.24932

>  <Cat> (923)
S4957

>  <Name> (923)
Linalool

>  <Synonyms> (923)
Phantol

>  <Target> (923)
NMDAR

>  <Form> (923)
free base

>  <CAS> (923)
78-70-6

>  <URL> (923)
http://selleckchem.com/products/linalool.html

$$$$
S4970 Nerol.cdx
csChFnd80/10232009592D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   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
    1.2124    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
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (924)
3675

>  <Formula> (924)
C10H18O

>  <MolWeight> (924)
154.24932

>  <Cat> (924)
S4970

>  <Name> (924)
Nerol

>  <Synonyms> (924)
Cis-Geraniol, Neryl alcohol

>  <Target> (924)
Others

>  <Form> (924)
free base

>  <CAS> (924)
106-25-2

>  <URL> (924)
http://selleckchem.com/products/nerol.html

$$$$
BMS-935177.cdx
csChFnd80/10232009592D

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.3314    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    7.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    5.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    5.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    4.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3314    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8184    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8184    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6060    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314   11.2000    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  2  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
 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
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 24 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 27  1  0  0  0  0
 30 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 31  1  0  0  0  0
 32 37  2  0  0  0  0
 18 38  2  0  0  0  0
M  END
>  <Mol_ID> (925)
3677

>  <Formula> (925)
C31H26N4O3

>  <MolWeight> (925)
502.56314

>  <Cat> (925)
S8348

>  <Name> (925)
BMS-935177

>  <Synonyms> (925)
N/A

>  <Target> (925)
BTK,Trk receptor,c-RET

>  <Form> (925)
free base

>  <CAS> (925)
1231889-53-4

>  <URL> (925)
http://selleckchem.com/products/bms-935177.html

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/10232009592D

 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> (926)
3683

>  <Formula> (926)
C5H16N4O4S

>  <MolWeight> (926)
228.26994

>  <Cat> (926)
S4962

>  <Name> (926)
Agmatine sulfate

>  <Synonyms> (926)
N/A

>  <Target> (926)
NOS

>  <CAS> (926)
2482-00-0

>  <URL> (926)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
S5018 Mebhydrolin napadisylate.cdx
csChFnd80/10232009592D

 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
    7.2540   15.9959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222   11.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    9.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664   16.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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   14.8554   12.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7989    5.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    5.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4183    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    2.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460    4.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    4.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0766    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664    6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    0.6964    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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  2  5  2  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  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
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  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
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
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 23 26  1  0  0  0  0
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 25 30  2  0  0  0  0
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 27 33  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 29 36  2  0  0  0  0
 30 31  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  2  0  0  0  0
 32 39  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  2  0  0  0  0
 41 45  1  0  0  0  0
 42 46  2  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 44 46  1  0  0  0  0
 44 49  1  0  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 47 52  2  0  0  0  0
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 50 55  1  0  0  0  0
 51 56  2  0  0  0  0
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 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 60  2  0  0  0  0
M  END
>  <Mol_ID> (927)
3688

>  <Formula> (927)
C48H48N4O6S2

>  <MolWeight> (927)
841.04792

>  <Cat> (927)
S5018

>  <Name> (927)
Mebhydrolin napadisylate

>  <Synonyms> (927)
Diazoline, Diazolin, Incidal, Omeril

>  <Target> (927)
Histamine Receptor

>  <Form> (927)
salt

>  <CAS> (927)
6153-33-9

>  <URL> (927)
http://selleckchem.com/products/mebhydrolin-napadisylate.html

$$$$
S5028 Dalfampridine4-Aminopyridine.cdx
csChFnd80/10232009592D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1993    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.1127    0.0000 C   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
    1.1993    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (928)
3690

>  <Formula> (928)
C5H6N2

>  <MolWeight> (928)
94.11454

>  <Cat> (928)
S5028

>  <Name> (928)
4-Aminopyridine

>  <Synonyms> (928)
fampridine, dalfampridine

>  <Target> (928)
Potassium Channel

>  <Form> (928)
free base

>  <CAS> (928)
504-24-5

>  <URL> (928)
http://selleckchem.com/products/aminopyridine.html

$$$$
S4972 Choline Glycerophosphate.cdx
csChFnd80/10232009592D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0541    1.0518    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.1558    1.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    1.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4494    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752    2.1877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5145    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898    3.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.6866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9945    2.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    0.4516    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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  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
  8 11  1  6  0  0  0
  9 12  1  0  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  0  0  0  0
M  END
>  <Mol_ID> (929)
3691

>  <Formula> (929)
C8H20NO6P

>  <MolWeight> (929)
257.221261

>  <Cat> (929)
S4972

>  <Name> (929)
Choline Glycerophosphate

>  <Synonyms> (929)
Glycerophosphorylcholine

>  <Target> (929)
Others

>  <CAS> (929)
28319-77-9

>  <URL> (929)
http://selleckchem.com/products/choline-glycerophosphate.html

$$$$
S5032 Mephenesin.cdx
csChFnd80/10232009592D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    2.8010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2801    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    2.7671    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  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (930)
3693

>  <Formula> (930)
C10H14O3

>  <MolWeight> (930)
182.21636

>  <Cat> (930)
S5032

>  <Name> (930)
Mephenesin

>  <Synonyms> (930)
Decontractyl, Cresoxydiol, Memphenesin, Mephedan

>  <Target> (930)
NMDAR

>  <Form> (930)
free base

>  <CAS> (930)
59-47-2

>  <URL> (930)
http://selleckchem.com/products/mephenesin.html

$$$$
S5034 Melitracen hydrochloride.cdx
csChFnd80/10232009592D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4285    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    6.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    6.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    7.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185    4.0991    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
  5 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
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  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
M  END
>  <Mol_ID> (931)
3694

>  <Formula> (931)
C21H26ClN

>  <MolWeight> (931)
327.89084

>  <Cat> (931)
S5034

>  <Name> (931)
Melitracen hydrochloride

>  <Synonyms> (931)
Thymeol hydrochloride

>  <Target> (931)
Dopamine Receptor

>  <Form> (931)
hydrochloride 

>  <CAS> (931)
10563-70-9

>  <URL> (931)
http://selleckchem.com/products/melitracen-hydrochloride.html

$$$$
S5042 Bevantolol hydrochloride.cdx
csChFnd80/10232009592D

 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
   16.8564    0.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4757    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    2.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2478    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0758    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2478    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0758    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0533    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8589    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308    2.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4364    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    2.8649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0391    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    4.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2969    0.2183    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
  7  9  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 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  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (932)
3696

>  <Formula> (932)
C20H28ClNO4

>  <MolWeight> (932)
381.89362

>  <Cat> (932)
S5042

>  <Name> (932)
Bevantolol hydrochloride

>  <Synonyms> (932)
NC-1400 hydrochloride

>  <Target> (932)
Adrenergic Receptor

>  <Form> (932)
hydrochloride 

>  <CAS> (932)
42864-78-8

>  <URL> (932)
http://selleckchem.com/products/bevantolol-hydrochloride.html

$$$$
S5073 Donepezil.cdx
csChFnd80/10232009592D

 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
    4.8357    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994    7.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    4.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056    6.0697    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6461    8.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056    6.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    7.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1056    4.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    5.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5055    4.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2030    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5007    2.4308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2007    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3015    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2975    2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7013    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7032    2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3989    1.2186    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 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
 14 17  1  0  0  0  0
 14 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 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
 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> (933)
3702

>  <Formula> (933)
C24H29NO3

>  <MolWeight> (933)
379.49196

>  <Cat> (933)
S5073

>  <Name> (933)
Donepezil

>  <Synonyms> (933)
Aricept, Donepezilo

>  <Target> (933)
AChR

>  <Form> (933)
free base

>  <CAS> (933)
120014-06-4

>  <URL> (933)
http://selleckchem.com/products/donepezil.html

$$$$
S5088 Labetalone hydrochloride.cdx
csChFnd80/10232009592D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4294    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2880    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6365    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9245    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7175    2.7914    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3689    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5762    2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7175    4.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7833    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5762    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7833    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8586    5.1805    0.0000 Cl  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  2  0  0  0  0
  4  2  2  0  0  0  0
  7  3  2  0  0  0  0
 13  3  1  0  0  0  0
  6  4  1  0  0  0  0
  4  9  1  0  0  0  0
 12  5  1  0  0  0  0
 14  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  6  2  0  0  0  0
 10  8  1  0  0  0  0
  9 12  2  0  0  0  0
 18 10  1  0  0  0  0
 15 17  1  0  0  0  0
 16 15  1  0  0  0  0
 19 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 21 18  1  0  0  0  0
 23 19  1  0  0  0  0
 22 20  2  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
M  END
>  <Mol_ID> (934)
3705

>  <Formula> (934)
C19H23ClN2O3

>  <MolWeight> (934)
362.85052

>  <Cat> (934)
S5088

>  <Name> (934)
Labetalone hydrochloride

>  <Synonyms> (934)
Benzoic amide

>  <Target> (934)
Adrenergic Receptor

>  <Form> (934)
hydrochloride 

>  <CAS> (934)
96441-14-4

>  <URL> (934)
http://selleckchem.com/products/labetalone-hydrochloride.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/10232009592D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 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
 13 20  2  0  0  0  0
 21 22  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
 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
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (935)
3706

>  <Formula> (935)
C20H20N8Na2O5

>  <MolWeight> (935)
498.40294

>  <Cat> (935)
S5097

>  <Name> (935)
Methotrexate disodium

>  <Synonyms> (935)
N/A

>  <Target> (935)
DHFR,Dehydrogenase

>  <Form> (935)
disodium salt

>  <CAS> (935)
7413-34-5

>  <URL> (935)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5222 Coluracetam.cdx
csChFnd80/10232009592D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.8263    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0454    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6072    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7605    3.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    4.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    6.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    5.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7823    6.3391    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
  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
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (936)
3707

>  <Formula> (936)
C19H23N3O3

>  <MolWeight> (936)
341.40422

>  <Cat> (936)
S5222

>  <Name> (936)
Coluracetam

>  <Synonyms> (936)
MKC-231, BCI-540

>  <Target> (936)
Others

>  <Form> (936)
free base

>  <CAS> (936)
135463-81-9

>  <URL> (936)
http://selleckchem.com/products/coluracetam.html

$$$$
S5302 6-Methoxy-2-naphthoic acid.cdx
csChFnd80/10232009592D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8416    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    0.7000    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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 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (937)
3710

>  <Formula> (937)
C12H10O3

>  <MolWeight> (937)
202.206

>  <Cat> (937)
S5302

>  <Name> (937)
6-Methoxy-2-naphthoic acid

>  <Synonyms> (937)
6-Methoxy-2-naphthalenecarboxylic acid

>  <Target> (937)
NMDAR

>  <Form> (937)
free base

>  <CAS> (937)
2471-70-7

>  <URL> (937)
http://selleckchem.com/products/6-methoxy-2-naphthoic-acid.html

$$$$
S1151 Ibutamoren mesylate.cdx
csChFnd80/10232009592D

 42 44  0  0  0  0  0  0  0  0999 V2000
    9.7586    3.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554    4.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8502    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5676    4.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586    2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5697    4.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9667    3.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6  8  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 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 14 19  1  0  0  0  0
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 23 25  1  0  0  0  0
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 25 27  1  0  0  0  0
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M  END
>  <Mol_ID> (938)
3716

>  <Formula> (938)
C28H40N4O8S2

>  <MolWeight> (938)
624.7692

>  <Cat> (938)
S1151

>  <Name> (938)
Ibutamoren mesylate

>  <Form> (938)
mesylate

>  <CAS> (938)
159752-10-0

$$$$
S3880 Schisantherin A.cdx
csChFnd80/10232009592D

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    2.9898    3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    6.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    2.3949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7595    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    6.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    7.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4674    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6315    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7443    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    7.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087    8.7241    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
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
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  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (939)
3717

>  <Formula> (939)
C30H32O9

>  <MolWeight> (939)
536.56968

>  <Cat> (939)
S3880

>  <Name> (939)
Schisantherin A

>  <Synonyms> (939)
Gomisin C, Schisanwilsonin H, Arisanschinin K

>  <Target> (939)
OX Receptor

>  <Form> (939)
free base

>  <CAS> (939)
58546-56-8

>  <URL> (939)
http://selleckchem.com/products/schisantherin-a.html

$$$$
S4889 Perospirone hydrochloride.cdx
csChFnd80/10232009592D

 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
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   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
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    6.6906    3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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> (940)
3725

>  <Formula> (940)
C23H31ClN4O2S

>  <MolWeight> (940)
463.03584

>  <Cat> (940)
S4889

>  <Name> (940)
Perospirone hydrochloride

>  <Synonyms> (940)
SM-9018 hydrochloride

>  <Target> (940)
5-HT Receptor,Dopamine Receptor

>  <Form> (940)
hydrochloride 

>  <CAS> (940)
129273-38-7

>  <URL> (940)
http://selleckchem.com/products/perospirone-hydrochloride.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/10232009592D

 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> (941)
3728

>  <Formula> (941)
C13H18N2O6

>  <MolWeight> (941)
298.29182

>  <Cat> (941)
S5060

>  <Name> (941)
 Metadoxine

>  <Synonyms> (941)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (941)
Others

>  <Form> (941)
salt

>  <CAS> (941)
74536-44-0

>  <URL> (941)
http://selleckchem.com/products/metadoxine.html

$$$$
S5223 Phenylpiracetam.cdx
csChFnd80/10232009592D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.9857    3.6473    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6857    2.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    4.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    3.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960    2.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    5.8645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    5.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7238    0.0000 O   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
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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (942)
3729

>  <Formula> (942)
C12H14N2O2

>  <MolWeight> (942)
218.25176

>  <Cat> (942)
S5223

>  <Name> (942)
Phenylpiracetam

>  <Synonyms> (942)
Phenotropil, Carphedon, 4-Phenylpiracetam

>  <Target> (942)
Others

>  <Form> (942)
free base

>  <CAS> (942)
77472-70-9

>  <URL> (942)
http://selleckchem.com/products/phenylpiracetam.html

$$$$
S5224 Adrafinil.cdx
csChFnd80/10232009592D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6351    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.9274    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4170    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  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
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
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 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
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 15 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (943)
3730

>  <Formula> (943)
C15H15NO3S

>  <MolWeight> (943)
289.3495

>  <Cat> (943)
S5224

>  <Name> (943)
Adrafinil

>  <Synonyms> (943)
benzhydrylsulfinylacetohydroxamic acid, adrafinyl, CRL-40028

>  <Target> (943)
Others

>  <Form> (943)
free base

>  <CAS> (943)
63547-13-7

>  <URL> (943)
http://selleckchem.com/products/adrafinil.html

$$$$
S5269 J147.cdx
csChFnd80/10232009592D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    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
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    7.2746    2.1000    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
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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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   10.9119    0.0000    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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  1  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
>  <Mol_ID> (944)
3737

>  <Formula> (944)
C18H17F3N2O2

>  <MolWeight> (944)
350.3349896

>  <Cat> (944)
S5269

>  <Name> (944)
J147

>  <Synonyms> (944)
N/A

>  <Target> (944)
Others

>  <Form> (944)
free base

>  <CAS> (944)
1146963-51-0

>  <URL> (944)
http://selleckchem.com/products/j147.html

$$$$
S5274 GS967.cdx
csChFnd80/10232009592D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.7001    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    2.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8533    1.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0322    0.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0286    2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4592    3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8897    5.2009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7913    3.4382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1270    4.2993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    4.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4250    4.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    5.3817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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  1  6  1  0  0  0  0
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  1  8  2  0  0  0  0
 10 11  1  0  0  0  0
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  9 10  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
 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
 17 20  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (945)
3739

>  <Formula> (945)
C14H7F6N3O

>  <MolWeight> (945)
347.2152992

>  <Cat> (945)
S5274

>  <Name> (945)
 GS967

>  <Synonyms> (945)
GS458967

>  <Target> (945)
Sodium Channel

>  <Form> (945)
free base

>  <CAS> (945)
1262618-39-2

>  <URL> (945)
http://selleckchem.com/products/gs967.html

$$$$
S5324 Oxidopamine (hydrobromide).cdx
csChFnd80/10232009592D

 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
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  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (946)
3752

>  <Formula> (946)
C8H12BrNO3

>  <MolWeight> (946)
250.08978

>  <Cat> (946)
S5324

>  <Name> (946)
Oxidopamine (hydrobromide)

>  <Synonyms> (946)
6-hydroxydopamine; 6-OHDA; 2,4,5-trihydroxyphenethylamine

>  <Target> (946)
Dopamine Receptor

>  <Form> (946)
hydrobromide 

>  <CAS> (946)
636-00-0

>  <URL> (946)
http://selleckchem.com/products/oxidopamine-hydrobromide.html

$$$$
S5483 Trimethobenzamide Hydrochloride.cdx
csChFnd80/10232009592D

 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
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    9.6842    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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 10 14  1  0  0  0  0
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 18 20  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  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (947)
3755

>  <Formula> (947)
C21H29ClN2O5

>  <MolWeight> (947)
424.91836

>  <Cat> (947)
S5483

>  <Name> (947)
Tribenzagan Hydrochloride

>  <Synonyms> (947)
Tribenzagan Hydrochloride

>  <Target> (947)
Others

>  <Form> (947)
hydrochloride 

>  <CAS> (947)
554-92-7

>  <URL> (947)
http://selleckchem.com/products/trimethobenzamide-hydrochloride.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/10232009592D

 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
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    5.8505    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0679    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2165    0.6981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  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> (948)
3759

>  <Formula> (948)
C13H11N2NaO2

>  <MolWeight> (948)
250.22841

>  <Cat> (948)
S5252

>  <Name> (948)
Ozagrel sodium

>  <Synonyms> (948)
KCT-0809, Cataclot, Xanbo 

>  <Target> (948)
Thrombin

>  <CAS> (948)
189224-26-8

>  <URL> (948)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5253 Cisapride.cdx
csChFnd80/10232009592D

 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> (949)
3760

>  <Formula> (949)
C23H29ClFN3O4

>  <MolWeight> (949)
465.9454632

>  <Cat> (949)
S5253

>  <Name> (949)
Cisapride

>  <Synonyms> (949)
Kaudalit, Kinestase, Prepulsid, Presid, Pridesia, Propulsid

>  <Target> (949)
5-HT Receptor

>  <CAS> (949)
81098-60-4

>  <URL> (949)
http://selleckchem.com/products/cisapride.html

$$$$
S5257 Doxapram.cdx
csChFnd80/10232009592D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.9897    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    5.5703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8390    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284    6.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9691    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    2.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906    2.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    5.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    5.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9236    2.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    7.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    2.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    5.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4547    5.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    8.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    4.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0281    6.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    9.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    7.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    9.7721    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  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  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  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 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  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
 20 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
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (950)
3761

>  <Formula> (950)
C24H30N2O2

>  <MolWeight> (950)
378.5072

>  <Cat> (950)
S5257

>  <Name> (950)
Doxapram

>  <Synonyms> (950)
N/A

>  <Target> (950)
Others

>  <Form> (950)
free base

>  <CAS> (950)
309-29-5

>  <URL> (950)
http://selleckchem.com/products/doxapram.html

$$$$
S5490 Disopyramide.cdx
csChFnd80/10232009592D

 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
    5.2249    4.8497    0.0000 N   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
    0.3751    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    2.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    7.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (951)
3769

>  <Formula> (951)
C21H29N3O

>  <MolWeight> (951)
339.47446

>  <Cat> (951)
S5490

>  <Name> (951)
Disopyramide

>  <Synonyms> (951)
N/A

>  <Target> (951)
Sodium Channel

>  <CAS> (951)
671200

>  <URL> (951)
http://selleckchem.com/products/disopyramide.html

$$$$
A-804598.cdx
csChFnd80/10232009592D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    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
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   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
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    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    7.7000    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
    6.0622    5.6000    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
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  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
 15 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 16  1  0  0  0  0
 13 24  3  0  0  0  0
M  END
>  <Mol_ID> (952)
3771

>  <Formula> (952)
C19H17N5

>  <MolWeight> (952)
315.37178

>  <Cat> (952)
S8725

>  <Name> (952)
A-804598

>  <Synonyms> (952)
N/A

>  <Target> (952)
P2 Receptor

>  <Form> (952)
free base

>  <CAS> (952)
 1125758-85-1

>  <URL> (952)
http://selleckchem.com/products/a-804598.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/10232009592D

 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
    2.4239    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    6.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582    2.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    7.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    3.4789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6753    2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6753    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1008    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1009    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2031    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
  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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 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
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (953)
3778

>  <Formula> (953)
C23H26ClN

>  <MolWeight> (953)
351.91224

>  <Cat> (953)
S5279

>  <Name> (953)
Fendiline hydrochloride

>  <Synonyms> (953)
N/A

>  <Target> (953)
Calcium Channel,Ras

>  <Form> (953)
hydrochloride 

>  <CAS> (953)
13636-18-5

>  <URL> (953)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5337 Rauwolscine hydrochloride.cdx
csChFnd80/10232009592D

 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
    2.1075    9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1506    4.3745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    6.0759    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007    4.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    2.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227    5.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3173    3.9396    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
  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> (954)
3794

>  <Formula> (954)
C21H27ClN2O3

>  <MolWeight> (954)
390.90368

>  <Cat> (954)
S5337

>  <Name> (954)
Rauwolscine hydrochloride

>  <Synonyms> (954)
Isoyohimbine hydrochloride, ¦Á-Yohimbine hydrochloride, corynanthidine hydrochloride

>  <Target> (954)
Adrenergic Receptor

>  <Form> (954)
hydrochloride 

>  <CAS> (954)
6211-32-1

>  <URL> (954)
http://selleckchem.com/products/rauwolscine-hydrochloride.html

$$$$
S5346 2-Phenylethylamine hydrochloride.cdx
csChFnd80/10232009592D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4258    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354    0.7105    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
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (955)
3802

>  <Formula> (955)
C8H12ClN

>  <MolWeight> (955)
157.64058

>  <Cat> (955)
S5346

>  <Name> (955)
2-Phenylethylamine hydrochloride

>  <Synonyms> (955)
¦Â-Phenylethylamine hydrochloride, benzeneethanamine hydrochloride, ¦Â-aminoethylbenzene hydrochlorid

>  <Target> (955)
Others

>  <Form> (955)
hydrochloride 

>  <CAS> (955)
156-28-5

>  <URL> (955)
http://selleckchem.com/products/2-phenylethylamine-hydrochloride.html

$$$$
S5347 2-Phenylethylamine.cdx
csChFnd80/10232009592D

  9  9  0  0  0  0  0  0  0  0999 V2000
    6.0454    2.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.7026    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
  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  2  1  0  0  0  0
M  END
>  <Mol_ID> (956)
3803

>  <Formula> (956)
C8H11N

>  <MolWeight> (956)
121.17964

>  <Cat> (956)
S5347

>  <Name> (956)
2-Phenylethylamine

>  <Synonyms> (956)
¦Â-Phenylethylamine, benzeneethanamine, ¦Â-aminoethylbenzene 

>  <Target> (956)
Others

>  <Form> (956)
free base

>  <CAS> (956)
64-04-0

>  <URL> (956)
http://selleckchem.com/products/2-phenylethylamine.html

$$$$
S5447 Triprolidine hydrochloride monohydrate.cdx
csChFnd80/10232009592D

 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
    3.6234    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4102    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    8.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100    6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945    7.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    2.3496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.6818    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  2  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
 14 18  1  0  0  0  0
 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> (957)
3810

>  <Formula> (957)
C19H25ClN2O

>  <MolWeight> (957)
332.8676

>  <Cat> (957)
S5447

>  <Name> (957)
Triprolidine Hydrochloride

>  <Synonyms> (957)
N/A

>  <Target> (957)
Histamine Receptor

>  <Form> (957)
hydrochloride, hydrate

>  <CAS> (957)
6138-79-0

>  <URL> (957)
http://selleckchem.com/products/triprolidine-hydrochloride.html

$$$$
S5479 Cloperastine hydrochloride.cdx
csChFnd80/10232009592D

 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> (958)
3812

>  <Formula> (958)
C20H25Cl2NO

>  <MolWeight> (958)
366.3246

>  <Cat> (958)
S5479

>  <Name> (958)
Cloperastine hydrochloride

>  <Synonyms> (958)
HT-11 hydrochloride

>  <Target> (958)
Histamine Receptor

>  <Form> (958)
hydrochloride 

>  <CAS> (958)
14984-68-0

>  <URL> (958)
http://selleckchem.com/products/cloperastine-hydrochloride.html

$$$$
S5481 Molindone hydrochloride.cdx
csChFnd80/10232009592D

 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> (959)
3813

>  <Formula> (959)
C16H25ClN2O2

>  <MolWeight> (959)
312.8349

>  <Cat> (959)
S5481

>  <Name> (959)
Molindone hydrochloride

>  <Synonyms> (959)
N/A

>  <Target> (959)
Dopamine Receptor

>  <Form> (959)
hydrochloride 

>  <CAS> (959)
 15622-65-8

>  <URL> (959)
http://selleckchem.com/products/molindone-hydrochloride.html

$$$$
S5498 Betahistine mesylate.cdx
csChFnd80/10232009592D

 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> (960)
3816

>  <Formula> (960)
C10H20N2O6S2

>  <MolWeight> (960)
328.4056

>  <Cat> (960)
S5498

>  <Name> (960)
Betahistine mesylate

>  <Synonyms> (960)
N/A

>  <Target> (960)
Histamine Receptor

>  <Form> (960)
dimethanesulfonate 

>  <CAS> (960)
54856-23-4

>  <URL> (960)
http://selleckchem.com/products/betahistine-mesylate.html

$$$$
S5499 Amantadine.cdx
csChFnd80/10232009592D

 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> (961)
3817

>  <Formula> (961)
C10H17N

>  <MolWeight> (961)
151.24868

>  <Cat> (961)
S5499

>  <Name> (961)
Amantadine

>  <Synonyms> (961)
1-Adamantanamine, 1-Adamantylamine, 1-Aminoadamantane

>  <Target> (961)
Anti-infection

>  <Form> (961)
free base

>  <CAS> (961)
768-94-5

>  <URL> (961)
http://selleckchem.com/products/amantadine.html

$$$$
S5520 Phenidone.cdx
csChFnd80/10232009592D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.2221    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    5.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    6.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    7.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  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  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (962)
3821

>  <Formula> (962)
C9H10N2O

>  <MolWeight> (962)
162.1885

>  <Cat> (962)
S5520

>  <Name> (962)
Phenidone

>  <Synonyms> (962)
1-phenyl-3-pyrazolidinone

>  <Target> (962)
COX,Lipoxygenase

>  <Form> (962)
free base

>  <CAS> (962)
92-43-3

>  <URL> (962)
http://selleckchem.com/products/phenidone.html

$$$$
S3972 Lobeline  hydrochloride.cdx
csChFnd80/10232009592D

 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> (963)
3833

>  <Formula> (963)
C22H28ClNO2

>  <MolWeight> (963)
373.91622

>  <Cat> (963)
S3972

>  <Name> (963)
Lobeline hydrochloride

>  <Synonyms> (963)
N/A

>  <Target> (963)
AChR,Opioid Receptor

>  <Form> (963)
hydrochloride 

>  <CAS> (963)
134-63-4

>  <URL> (963)
http://selleckchem.com/products/lobeline-hydrochloride.html

$$$$
S4992 Nanofin.cdx
csChFnd80/10232009592D

  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> (964)
3843

>  <Formula> (964)
C7H15N

>  <MolWeight> (964)
113.2007

>  <Cat> (964)
S4992

>  <Name> (964)
Nanofin

>  <Synonyms> (964)
2,6-Dimethylpiperidine; Lupetidine; Naniopinum

>  <Target> (964)
AChR

>  <CAS> (964)
504-03-0

>  <URL> (964)
http://selleckchem.com/products/nanofin.html

$$$$
S5071 Duloxetine.cdx
csChFnd80/10232009592D

 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
    6.0503    4.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2366    4.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (965)
3846

>  <Formula> (965)
C18H19NOS

>  <MolWeight> (965)
297.41456

>  <Cat> (965)
S5071

>  <Name> (965)
Duloxetine

>  <Synonyms> (965)
LY-248686

>  <Target> (965)
5-HT Receptor

>  <Form> (965)
free base

>  <CAS> (965)
116539-59-4

>  <URL> (965)
http://selleckchem.com/products/duloxetine.html

$$$$
S5087 Tianeptine.cdx
csChFnd80/10232009592D

 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> (966)
3847

>  <Formula> (966)
C21H25ClN2O4S

>  <MolWeight> (966)
436.9522

>  <Cat> (966)
S5087

>  <Name> (966)
Tianeptine

>  <Synonyms> (966)
S-1574, JNJ-39823277, TPI-1062

>  <Target> (966)
Opioid Receptor

>  <Form> (966)
free base

>  <CAS> (966)
72797-41-2

>  <URL> (966)
http://selleckchem.com/products/tianeptine.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/10232009592D

 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> (967)
3848

>  <Formula> (967)
C3H8NO6P

>  <MolWeight> (967)
185.072481

>  <Cat> (967)
S5137

>  <Name> (967)
O-Phospho-L-serine

>  <Synonyms> (967)
Dexfosfoserine

>  <Target> (967)
GluR

>  <Form> (967)
free base

>  <CAS> (967)
407-41-0

>  <URL> (967)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5153 Tetrahydroberberine.cdx
csChFnd80/10232009592D

 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> (968)
3849

>  <Formula> (968)
C20H21NO4

>  <MolWeight> (968)
339.38504

>  <Cat> (968)
S5153

>  <Name> (968)
Tetrahydroberberine

>  <Synonyms> (968)
Canadine

>  <Target> (968)
Dopamine Receptor,5-HT Receptor

>  <Form> (968)
free base

>  <CAS> (968)
522-97-4

>  <URL> (968)
http://selleckchem.com/products/tetrahydroberberine.html

$$$$
S5329 FAAH-IN-2.cdx
csChFnd80/10232009592D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    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
    2.8000    2.4249    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
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 N   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
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    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
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  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
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (969)
3854

>  <Formula> (969)
C15H11ClFN3O2

>  <MolWeight> (969)
319.7181432

>  <Cat> (969)
S5329

>  <Name> (969)
FAAH-IN-2

>  <Synonyms> (969)
N/A

>  <Target> (969)
FAAH

>  <Form> (969)
free base

>  <CAS> (969)
184475-71-6

>  <URL> (969)
http://selleckchem.com/products/faah-in-2.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/10232009592D

 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
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   13.3476    8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5598    7.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7723    8.3673    0.0000 C   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
 16 19  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
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  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 35  2  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
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 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> (970)
3855

>  <Formula> (970)
C34H56N2O10

>  <MolWeight> (970)
652.81584

>  <Cat> (970)
S5341

>  <Name> (970)
Metroprolol succinate

>  <Synonyms> (970)
Metoprolol succinate

>  <Target> (970)
Adrenergic Receptor

>  <Form> (970)
succinate

>  <CAS> (970)
98418-47-4

>  <URL> (970)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5154 Tetrahydropiperine.cdx
csChFnd80/10232009592D

 21 23  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
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    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 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
    0.8229    1.6674    0.0000 O   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
    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
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.5000    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  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 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
M  END
>  <Mol_ID> (971)
3857

>  <Formula> (971)
C17H23NO3

>  <MolWeight> (971)
289.36942

>  <Cat> (971)
S5154

>  <Name> (971)
Tetrahydropiperine

>  <Synonyms> (971)
Cosmoperine

>  <Target> (971)
Others

>  <Form> (971)
free base

>  <CAS> (971)
23434-88-0

>  <URL> (971)
http://selleckchem.com/products/tetrahydropiperine.html

$$$$
S5258 Revefenacin.cdx
csChFnd80/10232009592D

 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
    4.8496    2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.7998    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    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    9.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    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    4.1998    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
    8.4871    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8237    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8237    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4610    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    4.2000    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  2  0  0  0  0
  9 10  1  0  0  0  0
  5 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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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> (972)
3866

>  <Formula> (972)
C35H43N5O4

>  <MolWeight> (972)
597.74702

>  <Cat> (972)
S5258

>  <Name> (972)
Revefenacin

>  <Synonyms> (972)
TD-4208, GSK-1160724

>  <Target> (972)
AChR

>  <CAS> (972)
864750-70-9

>  <URL> (972)
http://selleckchem.com/products/revefenacin.html

$$$$
S5266 Stiripentol.cdx
csChFnd80/10232009592D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.1260    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    2.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    2.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    2.8382    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3569    2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    4.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693    1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    3.3517    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
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  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
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (973)
3867

>  <Formula> (973)
C14H18O3

>  <MolWeight> (973)
234.29092

>  <Cat> (973)
S5266

>  <Name> (973)
Stiripentol

>  <Synonyms> (973)
BCX2600

>  <Target> (973)
Others

>  <CAS> (973)
49763-96-4

>  <URL> (973)
http://selleckchem.com/products/stiripentol.html

$$$$
S5281 Dapiprazole Hydrochloride.cdx
csChFnd80/10232009592D

 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
    2.0998    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 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
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (974)
3868

>  <Formula> (974)
C19H28ClN5

>  <MolWeight> (974)
361.91212

>  <Cat> (974)
S5281

>  <Name> (974)
Dapiprazole Hydrochloride

>  <Synonyms> (974)
Glamidolo Hydrochloride, Reversil Hydrochloride

>  <Target> (974)
Adrenergic Receptor

>  <Form> (974)
hydrochloride

>  <CAS> (974)
72822-13-0

>  <URL> (974)
http://selleckchem.com/products/dapiprazole-hydrochloride.html

$$$$
S5319 AWD 131-138.cdx
csChFnd80/10232009592D

 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
    6.2017    5.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    8.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    8.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   10.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   11.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   11.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    1.3946    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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  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
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M  END
>  <Mol_ID> (975)
3869

>  <Formula> (975)
C13H14ClN3O2

>  <MolWeight> (975)
279.72216

>  <Cat> (975)
S5319

>  <Name> (975)
AWD 131-138

>  <Synonyms> (975)
Imepitoin, ELB-138

>  <Target> (975)
Others

>  <Form> (975)
free base

>  <CAS> (975)
188116-07-6

>  <URL> (975)
http://selleckchem.com/products/awd-131-138.html

$$$$
S5362 Citicholine.cdx
csChFnd80/10232009592D

 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
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   16.0858    1.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2183    1.1304    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.0328    2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4191    0.0000    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
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
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  7  8  1  0  0  0  0
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 10 15  2  0  0  0  0
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 16 18  1  0  0  0  0
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 28 30  1  0  0  0  0
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M  END
>  <Mol_ID> (976)
3873

>  <Formula> (976)
C14H26N4O11P2

>  <MolWeight> (976)
488.323962

>  <Cat> (976)
S5362

>  <Name> (976)
Citicholine

>  <Synonyms> (976)
CDP-choline, cytidine 5'-diphosphocholine

>  <Target> (976)
Others

>  <Form> (976)
inner salt

>  <CAS> (976)
987-78-0

>  <URL> (976)
http://selleckchem.com/products/citicholine.html

$$$$
S5363 Pikamilone.cdx
csChFnd80/10232009592D

 15 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
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   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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
 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
M  END
>  <Mol_ID> (977)
3874

>  <Formula> (977)
C10H12N2O3

>  <MolWeight> (977)
208.21388

>  <Cat> (977)
S5363

>  <Name> (977)
Pikamilone

>  <Synonyms> (977)
N/A

>  <Target> (977)
Others

>  <Form> (977)
free base

>  <CAS> (977)
34562-97-5

>  <URL> (977)
http://selleckchem.com/products/pikamilone.html

$$$$
S5366 Fipronil.cdx
csChFnd80/10232009592D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.3103    6.9989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    7.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326    7.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6105    9.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    7.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    9.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (978)
3876

>  <Formula> (978)
C12H4Cl2F6N4OS

>  <MolWeight> (978)
437.1477792

>  <Cat> (978)
S5366

>  <Name> (978)
Fipronil

>  <Synonyms> (978)
Fluocyanobenpyrazole, Termidor

>  <Target> (978)
Anti-infection

>  <Form> (978)
free base

>  <CAS> (978)
120068-37-3

>  <URL> (978)
http://selleckchem.com/products/fipronil.html

$$$$
Tegaserod maleate.cdx
csChFnd80/10232009592D

 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
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    9.7477    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3850    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
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 16  1  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  1  0  0  0  0
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M  END
>  <Mol_ID> (979)
3891

>  <Formula> (979)
C20H27N5O5

>  <MolWeight> (979)
417.45888

>  <Cat> (979)
S5401

>  <Name> (979)
Tegaserod Maleate

>  <Synonyms> (979)
N/A

>  <Target> (979)
5-HT Receptor

>  <Form> (979)
maleate

>  <CAS> (979)
189188-57-6

>  <URL> (979)
http://selleckchem.com/products/tegaserod-maleate.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/10232009592D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.2687    2.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4116    4.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3340    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  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 10  1  0  0  0  0
  6 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (980)
3896

>  <Formula> (980)
C10H18O

>  <MolWeight> (980)
154.24932

>  <Cat> (980)
S5419

>  <Name> (980)
1,4-Cineole

>  <Synonyms> (980)
Isocineole

>  <Target> (980)
Others

>  <Form> (980)
free base

>  <CAS> (980)
470-67-7

>  <URL> (980)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5424 Carbaryl.cdx
csChFnd80/10232009592D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4343    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    6.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668    4.9042    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  2  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  2  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
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (981)
3899

>  <Formula> (981)
C12H11NO2

>  <MolWeight> (981)
201.22124

>  <Cat> (981)
S5424

>  <Name> (981)
Carbaryl

>  <Synonyms> (981)
1-naphthyl methylcarbamate

>  <Target> (981)
Others

>  <Form> (981)
free base

>  <CAS> (981)
63-25-2

>  <URL> (981)
http://selleckchem.com/products/carbaryl.html

$$$$
S5428 Promazine Hydrochloride.cdx
csChFnd80/10232009592D

 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> (982)
3903

>  <Formula> (982)
C17H21ClN2S

>  <MolWeight> (982)
320.88004

>  <Cat> (982)
S5428

>  <Name> (982)
Promazine hydrochloride

>  <Synonyms> (982)
Romtiazin hydrochloride, Sinophenin hydrochloride

>  <Target> (982)
Dopamine Receptor,5-HT Receptor

>  <Form> (982)
hydrochloride 

>  <CAS> (982)
53-60-1

>  <URL> (982)
http://selleckchem.com/products/promazine-hydrochloride.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/10232009592D

 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> (983)
3905

>  <Formula> (983)
C15H25NO3

>  <MolWeight> (983)
267.3639

>  <Cat> (983)
S5430

>  <Name> (983)
Metoprolol

>  <Synonyms> (983)
N/A

>  <Target> (983)
Adrenergic Receptor

>  <Form> (983)
free base

>  <CAS> (983)
51384-51-1

>  <URL> (983)
http://selleckchem.com/products/metoprolol.html

$$$$
S5432 N-(2-Chloroethyl)dibenzylamine Hydrochloride.cdx
csChFnd80/10232009592D

 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> (984)
3907

>  <Formula> (984)
C16H19Cl2N

>  <MolWeight> (984)
296.23476

>  <Cat> (984)
S5432

>  <Name> (984)
Dibenamine Hydrochloride

>  <Synonyms> (984)
N-(2-Chloroethyl)dibenzylamine Hydrochloride, Sympatholytin Hydrochloride, Dibenzyl chlorethylamine, 

>  <Target> (984)
Adrenergic Receptor

>  <Form> (984)
hydrochloride 

>  <CAS> (984)
55-43-6

>  <URL> (984)
http://selleckchem.com/products/dibenamine-hydrochloride.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/10232009592D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    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    6.3000    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
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   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    7.0000    0.0000 O   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
    3.6373    2.8000    0.0000 O   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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    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
    6.0622    7.0000    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    8.4000    0.0000 C   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
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  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
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   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    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  2  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
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   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
  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
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  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
 15 17  2  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
 21 18  1  1  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
 26 30  1  1  0  0  0
 27 31  1  1  0  0  0
 27 29  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (985)
3924

>  <Formula> (985)
C22H26O11

>  <MolWeight> (985)
466.43524

>  <Cat> (985)
S5457

>  <Name> (985)
Curculigoside

>  <Synonyms> (985)
Curculigoside A

>  <Target> (985)
Immunology & Inflammation related

>  <Form> (985)
free base

>  <CAS> (985)
85643-19-2

>  <URL> (985)
http://selleckchem.com/products/curculigoside.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/10232009592D

 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> (986)
3931

>  <Formula> (986)
C20H16O5

>  <MolWeight> (986)
336.33804

>  <Cat> (986)
S5464

>  <Name> (986)
Psoralidin

>  <Synonyms> (986)
N/A

>  <Target> (986)
Estrogen/progestogen Receptor

>  <Form> (986)
free base

>  <CAS> (986)
18642-23-4

>  <URL> (986)
http://selleckchem.com/products/psoralidin.html

$$$$
S5472 Nafronyl oxalate salt.cdx
csChFnd80/10232009592D

 34 35  0  0  0  0  0  0  0  0999 V2000
    4.8154    2.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087    2.1336    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
    3.5686    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    2.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3087    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    7.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8504    6.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0110    4.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    6.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9536    5.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1555    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3680    2.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1555    4.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7307    3.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431    1.3067    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  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  2  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  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  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 23  1  0  0  0  0
 21 22  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
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (987)
3937

>  <Formula> (987)
C26H35NO7

>  <MolWeight> (987)
473.5586

>  <Cat> (987)
S5472

>  <Name> (987)
Nafronyl oxalate salt

>  <Synonyms> (987)
N/A

>  <Target> (987)
5-HT Receptor

>  <Form> (987)
oxalate 

>  <CAS> (987)
474972

>  <URL> (987)
http://selleckchem.com/products/nafronyl-oxalate-salt.html

$$$$
S5480 Clidinium Bromide.cdx
csChFnd80/10232009592D

 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> (988)
3939

>  <Formula> (988)
C22H26BrNO3

>  <MolWeight> (988)
432.35074

>  <Cat> (988)
S5480

>  <Name> (988)
Clidinium Bromide

>  <Synonyms> (988)
N/A

>  <Target> (988)
AChR

>  <Form> (988)
bromide 

>  <CAS> (988)
3485-62-9

>  <URL> (988)
http://selleckchem.com/products/clidinium-bromide.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/10232009592D

 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> (989)
3940

>  <Formula> (989)
C18H23ClN2

>  <MolWeight> (989)
302.84162

>  <Cat> (989)
S5485

>  <Name> (989)
Desipramine Hydrochloride

>  <Synonyms> (989)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (989)
5-HT Receptor

>  <Form> (989)
hydrochloride 

>  <CAS> (989)
 58-28-6

>  <URL> (989)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5496 Guanethidine Monosulfate.cdx
csChFnd80/10232009592D

 19 18  0  0  0  0  0  0  0  0999 V2000
   13.1603    2.0488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7603    2.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1603    3.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1603    0.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    2.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681    3.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2195    0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    1.3344    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
  1  5  2  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
  8 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
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (990)
3942

>  <Formula> (990)
C10H24N4O4S

>  <MolWeight> (990)
296.38696

>  <Cat> (990)
S5496

>  <Name> (990)
Guanethidine Monosulfate

>  <Synonyms> (990)
N/A

>  <Target> (990)
Others

>  <Form> (990)
sulfate 

>  <CAS> (990)
645-43-2

>  <URL> (990)
http://selleckchem.com/products/guanethidine-monosulfate.html

$$$$
S5506 Vortioxetine.cdx
csChFnd80/10232009592D

 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> (991)
3943

>  <Formula> (991)
C18H22N2S

>  <MolWeight> (991)
298.44568

>  <Cat> (991)
S5506

>  <Name> (991)
Vortioxetine

>  <Synonyms> (991)
N/A

>  <Target> (991)
5-HT Receptor

>  <Form> (991)
free base

>  <CAS> (991)
508233-74-7

>  <URL> (991)
http://selleckchem.com/products/vortioxetine.html

$$$$
S5511 Ethyl (triphenylphosphoranylidene) acetate.cdx
csChFnd80/10232009592D

 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> (992)
3945

>  <Formula> (992)
C22H21O2P

>  <MolWeight> (992)
348.374701

>  <Cat> (992)
S5511

>  <Name> (992)
Ethyl (triphenylphosphoranylidene) acetate

>  <Synonyms> (992)
(Carbethoxymethylene)triphenylphosphorane, Triphenylcarbethoxymethylenephosphorane, Ethyl 2-(tripheny

>  <Target> (992)
AChR

>  <Form> (992)
free base

>  <CAS> (992)
1099-45-2

>  <URL> (992)
http://selleckchem.com/products/ethyl-triphenylphosphoranylidene-acetate.html

$$$$
S5514 Lanthanum(III) chloride heptahydrate.cdx
csChFnd80/10232009592D

 11  3  0  0  0  0  0  0  0  0999 V2000
    9.0543    1.4000    0.0000 La  0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    2.0905    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2412    2.0650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   10.3258    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
M  END
>  <Mol_ID> (993)
3947

>  <Formula> (993)
Cl3H14LaO7

>  <MolWeight> (993)
371.37146

>  <Cat> (993)
S5514

>  <Name> (993)
Lanthanum(III) chloride heptahydrate

>  <Synonyms> (993)
N/A

>  <Target> (993)
Calcium Channel

>  <Form> (993)
salt

>  <CAS> (993)
10025-84-0

>  <URL> (993)
http://selleckchem.com/products/lanthanum-iii-chloride-heptahydrate.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/10232009592D

 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
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (994)
3956

>  <Formula> (994)
C25H37NO4

>  <MolWeight> (994)
415.56558

>  <Cat> (994)
S5527

>  <Name> (994)
Salmeterol

>  <Synonyms> (994)
Astmerole, GR-33343X, SN408D

>  <Target> (994)
Adrenergic Receptor

>  <Form> (994)
free base

>  <CAS> (994)
89365-50-4

>  <URL> (994)
http://selleckchem.com/products/salmeterol.html

$$$$
S5534 Cinchocaine.cdx
csChFnd80/10232009592D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4247    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    4.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    4.2121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    2.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    6.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    7.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    8.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    9.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9245    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351   10.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1367    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9244    0.0264    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  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  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
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 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
M  END
>  <Mol_ID> (995)
3960

>  <Formula> (995)
C20H29N3O2

>  <MolWeight> (995)
343.46316

>  <Cat> (995)
S5534

>  <Name> (995)
Cinchocaine

>  <Synonyms> (995)
Dibucaine

>  <Target> (995)
Others

>  <Form> (995)
free base

>  <CAS> (995)
85-79-0

>  <URL> (995)
http://selleckchem.com/products/cinchocaine.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/10232009592D

 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> (996)
3961

>  <Formula> (996)
C17H20N2O2

>  <MolWeight> (996)
284.3529

>  <Cat> (996)
S5538

>  <Name> (996)
Tropisetron

>  <Synonyms> (996)
ICS 205-930

>  <Target> (996)
5-HT Receptor,AChR

>  <Form> (996)
free base

>  <CAS> (996)
89565-68-4

>  <URL> (996)
http://selleckchem.com/products/tropisetron.html

$$$$
S5547 Hydroxylammonium chloride.cdx
csChFnd80/10232009592D

  3  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (997)
3966

>  <Formula> (997)
ClH4NO

>  <MolWeight> (997)
69.49086

>  <Cat> (997)
S5547

>  <Name> (997)
Hydroxylammonium chloride

>  <Synonyms> (997)
Hydroxylamine hydrochloride

>  <Target> (997)
Others

>  <CAS> (997)
1304222

>  <URL> (997)
http://selleckchem.com/products/hydroxylammonium-chloride.html

$$$$
S5551 6-Paradol.cdx
csChFnd80/10232009592D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8503    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5498    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    6.2961    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
  1 11  1  0  0  0  0
  3 20  2  0  0  0  0
M  END
>  <Mol_ID> (998)
3968

>  <Formula> (998)
C17H26O3

>  <MolWeight> (998)
278.38654

>  <Cat> (998)
S5551

>  <Name> (998)
6-Paradol

>  <Synonyms> (998)
N/A

>  <Target> (998)
Others

>  <Form> (998)
free base

>  <CAS> (998)
27113-22-0

>  <URL> (998)
http://selleckchem.com/products/6-paradol.html

$$$$
S5556 (-)-Sparteini Sulfas.cdx
csChFnd80/10232009592D

 31 28  0  0  0  0  0  0  0  0999 V2000
    5.3990    3.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1886    2.5838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5962    4.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7079    2.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    1.9729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8462    2.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277    1.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3295    2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155    0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2060    1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990    0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    4.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    4.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202    0.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584    3.3019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584    4.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584    1.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3584    3.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1584    3.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  6  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 19  1  1  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
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  6  0  0  0
  8 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (999)
3973

>  <Formula> (999)
C15H38N2O9S

>  <MolWeight> (999)
422.53522

>  <Cat> (999)
S5556

>  <Name> (999)
(-)-Sparteine Sulfate

>  <Synonyms> (999)
N/A

>  <Target> (999)
Sodium Channel

>  <Form> (999)
sulfate pentahydrate

>  <CAS> (999)
1556278

>  <URL> (999)
http://selleckchem.com/products/sparteini-sulfas.html

$$$$
S5567 Trimethadione.cdx
csChFnd80/10232009592D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    3.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    0.3264    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  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
  6  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,000)
3978

>  <Formula> (1,000)
C6H9NO3

>  <MolWeight> (1,000)
143.14056

>  <Cat> (1,000)
S5567

>  <Name> (1,000)
Trimethadione

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
Others

>  <CAS> (1,000)
127-48-0

>  <URL> (1,000)
http://selleckchem.com/products/trimethadione.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/10232009592D

 13 13  0  0  0  0  0  0  0  0999 V2000
    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   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
    6.0622    0.0000    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
    1.2124    0.0000    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
  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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,001)
3988

>  <Formula> (1,001)
C7H4O6

>  <MolWeight> (1,001)
184.10306

>  <Cat> (1,001)
S5579

>  <Name> (1,001)
Chelidonic acid

>  <Synonyms> (1,001)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (1,001)
Immunology & Inflammation related

>  <Form> (1,001)
free base

>  <CAS> (1,001)
99-32-1

>  <URL> (1,001)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5588 Creatine.cdx
csChFnd80/10232009592D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    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
    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 N   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
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,002)
3996

>  <Formula> (1,002)
C4H9N3O2

>  <MolWeight> (1,002)
131.13316

>  <Cat> (1,002)
S5588

>  <Name> (1,002)
Creatine

>  <Synonyms> (1,002)
Methylguanidoacetic acid

>  <Target> (1,002)
Others

>  <Form> (1,002)
free base

>  <CAS> (1,002)
57-00-1

>  <URL> (1,002)
http://selleckchem.com/products/creatine.html

$$$$
S5595 3-Carene.cdx
csChFnd80/10232009592D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.2376    4.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4415    3.4852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4583    4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    6.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  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
  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,003)
3999

>  <Formula> (1,003)
C10H16

>  <MolWeight> (1,003)
136.23404

>  <Cat> (1,003)
S5595

>  <Name> (1,003)
3-Carene

>  <Synonyms> (1,003)
Carene, Delta-3-Carene

>  <Target> (1,003)
Others

>  <Form> (1,003)
free base

>  <CAS> (1,003)
13466-78-9

>  <URL> (1,003)
http://selleckchem.com/products/3-carene.html

$$$$
S5596 (1S)-(-)-¦Á-Pinene.cdx
csChFnd80/10232009592D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1829    1.8303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1320    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    3.0775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1661    5.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    5.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.1723    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 11  1  1  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  5  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 12  1  6  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,004)
4000

>  <Formula> (1,004)
C10H16

>  <MolWeight> (1,004)
136.23404

>  <Cat> (1,004)
S5596

>  <Name> (1,004)
(1S)-(-)-¦Á-Pinene

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
Others

>  <Form> (1,004)
free base

>  <CAS> (1,004)
785-26-4

>  <URL> (1,004)
http://selleckchem.com/products/1s-alpha-pinene.html

$$$$
S5632 L-aspartic Acid.cdx
csChFnd80/10232009592D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    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
    1.2138    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  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
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,005)
4010

>  <Formula> (1,005)
C4H7NO4

>  <MolWeight> (1,005)
133.10268

>  <Cat> (1,005)
S5632

>  <Name> (1,005)
L-aspartic Acid

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
Others

>  <Form> (1,005)
free base

>  <CAS> (1,005)
56-84-8

>  <URL> (1,005)
http://selleckchem.com/products/l-aspartic-acid.html

$$$$
S3935 Nonivamide.cdx
csChFnd80/10232009592D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3363    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5432    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5477    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    2.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9846    1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861    4.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1943    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    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
  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,006)
4018

>  <Formula> (1,006)
C17H27NO3

>  <MolWeight> (1,006)
293.40118

>  <Cat> (1,006)
S3935

>  <Name> (1,006)
Nonivamide

>  <Synonyms> (1,006)
?Pseudocapsaicin; Pelargonic acid vanillylamide; Nonanoic acid vanillylamide

>  <Target> (1,006)
TRP Channel

>  <Form> (1,006)
free base

>  <CAS> (1,006)
2444-46-4

>  <URL> (1,006)
http://selleckchem.com/products/.html

$$$$
S5239 Paroxetine mesylate.cdx
csChFnd80/10232009592D

 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
    3.6425    6.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191    8.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4373    7.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191    6.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    8.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    6.0772    9.1158    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
  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
  4  7  1  6  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
 15 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
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 18 20  2  0  0  0  0
 14 21  1  0  0  0  0
 13 14  1  0  0  0  0
  3 13  1  1  0  0  0
 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> (1,007)
4027

>  <Formula> (1,007)
C20H24FNO6S

>  <MolWeight> (1,007)
425.4710632

>  <Cat> (1,007)
S5239

>  <Name> (1,007)
Paroxetine mesylate

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
5-HT Receptor

>  <Form> (1,007)
Mesylate

>  <CAS> (1,007)
217797-14-3

>  <URL> (1,007)
http://selleckchem.com/products/paroxetine-mesylate.html

$$$$
S5247 Selamectin.cdx
csChFnd80/10232009592D

 58 64  0  0  0  0  0  0  0  0999 V2000
   10.8837    4.8670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6767    4.1772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6767    2.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8837    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8837    6.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1101    4.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3173   10.4430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1101    2.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861    2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4861    9.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   10.4430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0909    6.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   11.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,008)
4029

>  <Formula> (1,008)
C43H63NO11

>  <MolWeight> (1,008)
769.96042

>  <Cat> (1,008)
S5247

>  <Name> (1,008)
Selamectin

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
others

>  <Form> (1,008)
free base

>  <CAS> (1,008)
 220119-17-5

>  <URL> (1,008)
http://selleckchem.com/products/.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,009)
4032

>  <Formula> (1,009)
C19H26ClNO2

>  <MolWeight> (1,009)
335.86824

>  <Cat> (1,009)
S5267

>  <Name> (1,009)
Nylidrin Hydrochloride

>  <Synonyms> (1,009)
Buphenine hydrochloride

>  <Target> (1,009)
¦Â-adrenergic receptor

>  <Form> (1,009)
hydrochloride 

>  <CAS> (1,009)
849-55-8

>  <URL> (1,009)
http://selleckchem.com/products/.html

$$$$
S5326 Dolasetron.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (1,010)
4034

>  <Formula> (1,010)
C19H20N2O3

>  <MolWeight> (1,010)
324.3737

>  <Cat> (1,010)
S5326

>  <Name> (1,010)
Dolasetron

>  <Synonyms> (1,010)
MDL-73147

>  <Target> (1,010)
5-HT3

>  <Form> (1,010)
free base

>  <CAS> (1,010)
115956-12-2

>  <URL> (1,010)
http://selleckchem.com/products/.html

$$$$
S5357 Safinamide.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (1,011)
4038

>  <Formula> (1,011)
C17H19FN2O2

>  <MolWeight> (1,011)
302.3433632

>  <Cat> (1,011)
S5357

>  <Name> (1,011)
Safinamide

>  <Synonyms> (1,011)
EMD-1195686, PNU-15774E

>  <Target> (1,011)
MAO

>  <Form> (1,011)
free base

>  <CAS> (1,011)
133865-89-1

>  <URL> (1,011)
http://selleckchem.com/products/safinamide.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (1,012)
4039

>  <Formula> (1,012)
C15H18N8O5

>  <MolWeight> (1,012)
390.35402

>  <Cat> (1,012)
S5358

>  <Name> (1,012)
Regadenoson

>  <Synonyms> (1,012)
CVT-3146, Lexiscan

>  <Target> (1,012)
Adenosine Receptor

>  <Form> (1,012)
free base

>  <CAS> (1,012)
313348-27-5  

>  <URL> (1,012)
http://selleckchem.com/products/regadenoson.html

$$$$
CID16020046 (CID 16020046).cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,013)
4053

>  <Formula> (1,013)
C25H19N3O4

>  <MolWeight> (1,013)
425.43606

>  <Cat> (1,013)
S8694

>  <Name> (1,013)
CID16020046 (CID 16020046)

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
GPR55

>  <Form> (1,013)
free base

>  <CAS> (1,013)
834903-43-4

>  <URL> (1,013)
http://selleckchem.com/products/.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,014)
4055

>  <Formula> (1,014)
C42H68O13

>  <MolWeight> (1,014)
780.98152

>  <Cat> (1,014)
S5466

>  <Name> (1,014)
Saikosaponin A

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
NF-¦ÊB

>  <Form> (1,014)
free base

>  <CAS> (1,014)
20736-09-8

>  <URL> (1,014)
http://selleckchem.com/products/.html

$$$$
S5482 Prilocaine hydrochloride.cdx
csChFnd80/10232009592D

 17 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,015)
4056

>  <Formula> (1,015)
C13H21ClN2O

>  <MolWeight> (1,015)
256.77164

>  <Cat> (1,015)
S5482

>  <Name> (1,015)
Prilocaine hydrochloride

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
Sodium channel

>  <Form> (1,015)
hydrochloride 

>  <CAS> (1,015)
1786-81-8

>  <URL> (1,015)
http://selleckchem.com/products/.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/10232009592D

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 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
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 35 39  1  0  0  0  0
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 43 44  1  0  0  0  0
 42 47  2  0  0  0  0
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 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> (1,016)
4057

>  <Formula> (1,016)
C34H48N2O10S

>  <MolWeight> (1,016)
676.81732

>  <Cat> (1,016)
S5493

>  <Name> (1,016)
Atropine sulfate

>  <Synonyms> (1,016)
Sulfatropinol

>  <Target> (1,016)
Muscarinic AChR

>  <Form> (1,016)
sulfate 

>  <CAS> (1,016)
 55-48-1

>  <URL> (1,016)
http://selleckchem.com/products/.html

$$$$
S5647 Emedastine Difumarate.cdx
csChFnd80/10232009592D

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    4.6660    5.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  8 13  1  0  0  0  0
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 10 15  2  0  0  0  0
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 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> (1,017)
4059

>  <Formula> (1,017)
C25H34N4O9

>  <MolWeight> (1,017)
534.55886

>  <Cat> (1,017)
S5647

>  <Name> (1,017)
Emedastine Difumarate

>  <Synonyms> (1,017)
Rapimine, Emedastine fumarate

>  <Target> (1,017)
Histamine Receptor

>  <CAS> (1,017)
87233-62-3

>  <URL> (1,017)
http://selleckchem.com/products/emedastine-difumarate.html

$$$$
S5494 Salbutamol.cdx
csChFnd80/10232009592D

 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
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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,018)
4065

>  <Formula> (1,018)
C13H21NO3

>  <MolWeight> (1,018)
239.31074

>  <Cat> (1,018)
S5494

>  <Name> (1,018)
Salbutamol

>  <Synonyms> (1,018)
Albuterol; AH-3365

>  <Target> (1,018)
¦Â-adrenergic receptor

>  <Form> (1,018)
free base

>  <CAS> (1,018)
18559-94-9

>  <URL> (1,018)
http://selleckchem.com/products/.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/10232009592D

 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
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    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
    5.8926    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    1.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.6970    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4612    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  2  0  0  0  0
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 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,019)
4068

>  <Formula> (1,019)
C9H8ClN5S

>  <MolWeight> (1,019)
253.71132

>  <Cat> (1,019)
S5537

>  <Name> (1,019)
Tizanidine

>  <CAS> (1,019)
51322-75-9

$$$$
S5540 Landiolol hydrochloride.cdx
csChFnd80/10232009592D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.2156    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2156    0.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    2.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8518    2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8518    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0467    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0348    2.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
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  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
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 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
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  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
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 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 34 30  1  0  0  0  0
 33 35  1  0  0  0  0
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M  END
>  <Mol_ID> (1,020)
4069

>  <Formula> (1,020)
C25H40ClN3O8

>  <MolWeight> (1,020)
546.0534

>  <Cat> (1,020)
S5540

>  <Name> (1,020)
Landiolol hydrochloride

>  <Synonyms> (1,020)
N/A

>  <Target> (1,020)
others

>  <Form> (1,020)
hydrochloride 

>  <CAS> (1,020)
144481-98-1

>  <URL> (1,020)
http://selleckchem.com/products/.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/10232009592D

 12 13  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5792    3.5000    0.0000 N   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    0.0000    0.0000 O   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
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M  END
>  <Mol_ID> (1,021)
4070

>  <Formula> (1,021)
C7H5N3O2

>  <MolWeight> (1,021)
163.1335

>  <Cat> (1,021)
S5542

>  <Name> (1,021)
7-Nitroindazole

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
neuronal?nitric oxide synthase

>  <Form> (1,021)
free base

>  <CAS> (1,021)
2942-42-9

>  <URL> (1,021)
http://selleckchem.com/products/.html

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,022)
4071

>  <Formula> (1,022)
C21H25NO4

>  <MolWeight> (1,022)
355.4275

>  <Cat> (1,022)
S5559

>  <Name> (1,022)
Tetrahydropalmatine

>  <Form> (1,022)
free base

>  <CAS> (1,022)
2934-97-6

$$$$
S5620 NSI-189.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,023)
4073

>  <Formula> (1,023)
C22H30N4O

>  <MolWeight> (1,023)
366.4998

>  <Cat> (1,023)
S5620

>  <Name> (1,023)
NSI-189

>  <Form> (1,023)
free base

>  <CAS> (1,023)
1270138-40-3

$$$$
S4933 Lithium carbonate.cdx
csChFnd80/10232009592D

  6  4  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,024)
4082

>  <Formula> (1,024)
CHLi2O3

>  <MolWeight> (1,024)
74.89884

>  <Cat> (1,024)
S4933

>  <Name> (1,024)
Lithium carbonate

>  <Synonyms> (1,024)
Lithobid

>  <Target> (1,024)
Others

>  <CAS> (1,024)
554-13-2

>  <URL> (1,024)
http://selleckchem.com/products/.html

$$$$
S5255 Nicardipine.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (1,025)
4085

>  <Formula> (1,025)
C26H29N3O6

>  <MolWeight> (1,025)
479.52496

>  <Cat> (1,025)
S5255

>  <Name> (1,025)
Nicardipine

>  <Synonyms> (1,025)
YC-93

>  <Target> (1,025)
Others

>  <CAS> (1,025)
55985-32-5

>  <URL> (1,025)
http://selleckchem.com/products/.html

$$$$

csChFnd80/10232009592D

239243  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,026)
4093

>  <Formula> (1,026)
C145H240N44O48S2

>  <MolWeight> (1,026)
3431.8531

>  <Cat> (1,026)
P1030

>  <Name> (1,026)
Salmon Calcitonin Acetate

>  <Form> (1,026)
Acetate

>  <CAS> (1,026)
47931-85-1

>  <URL> (1,026)
http://www.selleckchem.com/peptide/salmon-calcitonin-acetate.html

$$$$
Azasetron hydrochloride.cdx
csChFnd80/10232009592D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4528    8.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,027)
4103

>  <Formula> (1,027)
C17H21Cl2N3O3

>  <MolWeight> (1,027)
386.27294

>  <Cat> (1,027)
S2106

>  <Name> (1,027)
Azasetron HCl

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
5-HT Receptor

>  <Form> (1,027)
HCl

>  <CAS> (1,027)
123040-16-4

>  <URL> (1,027)
http://www.selleckchem.com/products/azasetron-hcl.html

$$$$
S9348 D-(+)-Trehalose Anhydrous.cdx
csChFnd80/10232009592D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 10 15  1  0  0  0  0
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 15 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,028)
4115

>  <Formula> (1,028)
C12H22O11

>  <MolWeight> (1,028)
342.29648

>  <Cat> (1,028)
S9348

>  <Name> (1,028)
D-(+)-Trehalose Anhydrous

>  <Form> (1,028)
free base

>  <CAS> (1,028)
99-20-7

$$$$
S9350 Ethyl 4-Methoxycinnamate.cdx
csChFnd80/10232009592D

 15 15  0  0  0  0  0  0  0  0999 V2000
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,029)
4116

>  <Formula> (1,029)
C12H14O3

>  <MolWeight> (1,029)
206.23776

>  <Cat> (1,029)
S9350

>  <Name> (1,029)
Ethyl 4-Methoxycinnamate

>  <Form> (1,029)
free base

>  <CAS> (1,029)
24393-56-4

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/10232009592D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,030)
4138

>  <Formula> (1,030)
C22H28N2O4

>  <MolWeight> (1,030)
384.46872

>  <Cat> (1,030)
S9400

>  <Name> (1,030)
Rhynchophylline

>  <Form> (1,030)
free base

>  <CAS> (1,030)
76-66-4

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,031)
4139

>  <Formula> (1,031)
C34H42O19

>  <MolWeight> (1,031)
754.68588

>  <Cat> (1,031)
S9401

>  <Name> (1,031)
 3,6'-Disinapoyl sucrose

>  <Form> (1,031)
free base

>  <CAS> (1,031)
139891-98-8

$$$$
S9408 Beta-Elemonic.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,032)
4146

>  <Formula> (1,032)
C30H46O3

>  <MolWeight> (1,032)
454.68444

>  <Cat> (1,032)
S9408

>  <Name> (1,032)
Beta-Elemonic

>  <Form> (1,032)
free base

>  <CAS> (1,032)
28282-25-9

$$$$
S9409 Kavain.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,033)
4147

>  <Formula> (1,033)
C14H14O3

>  <MolWeight> (1,033)
230.25916

>  <Cat> (1,033)
S9409

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Gingerol

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free base

>  <CAS> (1,038)
23513-08-8

$$$$
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>  <Cat> (1,039)
S9443

>  <Name> (1,039)
Schisantherin B

>  <Form> (1,039)
free base

>  <CAS> (1,039)
58546-55-7

$$$$
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csChFnd80/10232009592D

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S9446

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Dihydrokavain

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free base

>  <CAS> (1,040)
587-63-3

$$$$

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>  <Formula> (1,041)
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>  <MolWeight> (1,041)
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>  <Cat> (1,041)
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>  <Name> (1,041)
Cabergoline

>  <Synonyms> (1,041)
FCE-21336

>  <Target> (1,041)
Dopamine Receptor

>  <Form> (1,041)
Free Base

>  <CAS> (1,041)
81409-90-7

>  <URL> (1,041)
http://www.selleckchem.com/products/cabergoline.html

$$$$

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M  END
>  <Mol_ID> (1,042)
4193

>  <Formula> (1,042)
C25H36N4O10

>  <MolWeight> (1,042)
552.57414

>  <Cat> (1,042)
S5843

>  <Name> (1,042)
Cinitapride Hydrogen Tartrate

>  <Synonyms> (1,042)
N/A

>  <Target> (1,042)
5-HT Receptor

>  <Form> (1,042)
Hydrogen Tartrate

>  <CAS> (1,042)
1207859-16-2

>  <URL> (1,042)
http://www.selleckchem.com/products/cinitapride-hydrogen-tartrate.html

$$$$

csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,043)
4194

>  <Formula> (1,043)
C44H56N2O8S

>  <MolWeight> (1,043)
772.98904

>  <Cat> (1,043)
S5844

>  <Name> (1,043)
Lobelin sulphate

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
AChR

>  <Form> (1,043)
sulphate

>  <CAS> (1,043)
134-64-5

>  <URL> (1,043)
http://www.selleckchem.com/products/lobelin-sulphate.html

$$$$

csChFnd80/10232009592D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,044)
4199

>  <Formula> (1,044)
C26H27N5O2

>  <MolWeight> (1,044)
441.52488

>  <Cat> (1,044)
S5858

>  <Name> (1,044)
Vilazodone

>  <Form> (1,044)
Free Base

>  <CAS> (1,044)
163521-12-8

$$$$

csChFnd80/10232009592D

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   18.8025    4.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  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  2  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
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 20  2  0  0  0  0
 15 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 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
 30 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
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 40 44  2  0  0  0  0
 41 44  1  0  0  0  0
 42 45  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,045)
4200

>  <Formula> (1,045)
C36H41N3O6

>  <MolWeight> (1,045)
611.72724

>  <Cat> (1,045)
S5861

>  <Name> (1,045)
Lercanidipine

>  <Synonyms> (1,045)
N/A

>  <Target> (1,045)
Calcium Channel

>  <Form> (1,045)
Free Base

>  <CAS> (1,045)
100427-26-7

>  <URL> (1,045)
http://www.selleckchem.com/products/lercanidipine.html

$$$$

csChFnd80/10232009592D

 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
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    1.2202    3.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6755    4.1505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9195    3.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (1,046)
4201

>  <Formula> (1,046)
C14H22ClN3O2

>  <MolWeight> (1,046)
299.79638

>  <Cat> (1,046)
S5862

>  <Name> (1,046)
Metoclopramide

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
Dopamine Receptor

>  <Form> (1,046)
Free Base

>  <CAS> (1,046)
364-62-5

>  <URL> (1,046)
http://www.selleckchem.com/products/metoclopramide.html

$$$$

csChFnd80/10232009592D

 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
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   10.9141    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    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> (1,047)
4209

>  <Formula> (1,047)
C17H28BrNO7

>  <MolWeight> (1,047)
438.31072

>  <Cat> (1,047)
S5873

>  <Name> (1,047)
Scopolamine HBr trihydrate

>  <Form> (1,047)
HBr trihydrate

>  <CAS> (1,047)
6533-68-2

$$$$

csChFnd80/10232009592D

 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> (1,048)
4211

>  <Formula> (1,048)
C10H16ClNO

>  <MolWeight> (1,048)
201.69314

>  <Cat> (1,048)
S5900

>  <Name> (1,048)
Edrophonium chloride

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
AChR

>  <Form> (1,048)
chloride

>  <CAS> (1,048)
116-38-1

>  <URL> (1,048)
http://www.selleckchem.com/products/edrophonium-chloride.html

$$$$

csChFnd80/10232009592D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6184    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1301    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4301    5.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0276    5.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0376    4.8771    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
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 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
 20 26  1  0  0  0  0
 17 20  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,049)
4223

>  <Formula> (1,049)
C19H21BrN2O3S

>  <MolWeight> (1,049)
437.35064

>  <Cat> (1,049)
S5914

>  <Name> (1,049)
AK 7

>  <Synonyms> (1,049)
N/A

>  <Target> (1,049)
Sirtuin

>  <Form> (1,049)
Free Base

>  <CAS> (1,049)
420831-40-9

>  <URL> (1,049)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/10232009592D

 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
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    8.4870    2.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   15.7657    2.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9787    2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  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> (1,050)
4230

>  <Formula> (1,050)
C20H34ClN3O4

>  <MolWeight> (1,050)
415.95466

>  <Cat> (1,050)
S5923

>  <Name> (1,050)
Celiprolol hydrochloride

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
Adrenergic Receptor

>  <Form> (1,050)
hydrochloride

>  <CAS> (1,050)
57470-78-7

>  <URL> (1,050)
http://www.selleckchem.com/products/celiprolol-hydrochloride.html

$$$$

csChFnd80/10232009592D

 29 30  0  0  0  0  0  0  0  0999 V2000
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   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
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   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
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   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
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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
  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> (1,051)
4232

>  <Formula> (1,051)
C21H27ClN2O5

>  <MolWeight> (1,051)
422.90248

>  <Cat> (1,051)
S5925

>  <Name> (1,051)
Olodaterol hydrochloride

>  <Synonyms> (1,051)
BI-1744 HCl

>  <Target> (1,051)
Adrenergic Receptor

>  <Form> (1,051)
hydrochloride

>  <CAS> (1,051)
869477-96-3

>  <URL> (1,051)
http://www.selleckchem.com/products/olodaterol-hydrochloride.html

$$$$

csChFnd80/10232009592D

 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> (1,052)
4233

>  <Formula> (1,052)
C17H27Cl2NO

>  <MolWeight> (1,052)
332.30838

>  <Cat> (1,052)
S5926

>  <Name> (1,052)
Pitolisant hydrochloride

>  <Synonyms> (1,052)
Tiprolisant hydrochloride, BF-2649 HCl

>  <Target> (1,052)
Histamine Receptor

>  <Form> (1,052)
hydrochloride

>  <CAS> (1,052)
903576-44-3

>  <URL> (1,052)
http://www.selleckchem.com/products/pitolisant-hydrochloride.html

$$$$

csChFnd80/10232009592D

 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
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   10.2786    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7862    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 14 11  1  0  0  0  0
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 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> (1,053)
4237

>  <Formula> (1,053)
C14H18Cl2N2O

>  <MolWeight> (1,053)
301.21152

>  <Cat> (1,053)
S5930

>  <Name> (1,053)
PNU 282987

>  <Synonyms> (1,053)
N/A

>  <Target> (1,053)
AChR

>  <Form> (1,053)
Free Base

>  <CAS> (1,053)
123464-89-1

>  <URL> (1,053)
http://www.selleckchem.com/products/pnu-282987.html

$$$$

csChFnd80/10232009592D

 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
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    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
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    0.0000    6.2957    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  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> (1,054)
4238

>  <Formula> (1,054)
C18H15NO4

>  <MolWeight> (1,054)
309.316

>  <Cat> (1,054)
S5931

>  <Name> (1,054)
BQCA

>  <Synonyms> (1,054)
benzylquinolone carboxylic acid

>  <Target> (1,054)
AChR

>  <Form> (1,054)
Free Base

>  <CAS> (1,054)
338747-41-4

>  <URL> (1,054)
http://www.selleckchem.com/products/bqca.html

$$$$

csChFnd80/10232009592D

 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
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    3.6230    3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3791    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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M  END
>  <Mol_ID> (1,055)
4240

>  <Formula> (1,055)
C25H32N2O4

>  <MolWeight> (1,055)
424.53258

>  <Cat> (1,055)
S5935

>  <Name> (1,055)
Alvimopan

>  <Synonyms> (1,055)
LY 246736, ADL 8-2698

>  <Target> (1,055)
Opioid Receptor

>  <Form> (1,055)
Free Base

>  <CAS> (1,055)
156053-89-3

>  <URL> (1,055)
http://www.selleckchem.com/products/alvimopan.html

$$$$

csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,056)
4243

>  <Formula> (1,056)
C13H25NO

>  <MolWeight> (1,056)
211.3437

>  <Cat> (1,056)
S6122

>  <Name> (1,056)
N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexanecarboxamide

>  <Form> (1,056)
Free Base

>  <CAS> (1,056)
39711-79-0

$$$$

csChFnd80/10232009592D

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>  <Mol_ID> (1,057)
4245

>  <Formula> (1,057)
C16H11Cl2FO2

>  <MolWeight> (1,057)
325.1617432

>  <Cat> (1,057)
S7323

>  <Name> (1,057)
CHF 5074

>  <Synonyms> (1,057)
N/A

>  <Target> (1,057)
Gamma-secretase

>  <Form> (1,057)
Free Base

>  <CAS> (1,057)
749269-83-8

>  <URL> (1,057)
http://www.selleckchem.com/products/chf-5074.html

$$$$

csChFnd80/10232009592D

 25 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,058)
4248

>  <Formula> (1,058)
C17H13ClNO5P

>  <MolWeight> (1,058)
377.715581

>  <Cat> (1,058)
S8409

>  <Name> (1,058)
KG-501 (2-naphthol-AS-E-phosphate)

>  <Synonyms> (1,058)
N/A

>  <Target> (1,058)
Epigenetic Reader Do

>  <Form> (1,058)
Free Base

>  <CAS> (1,058)
18228-17-6

>  <URL> (1,058)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

$$$$
S9039 Albiflorin.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (1,059)
4295

>  <Formula> (1,059)
C23H28O11

>  <MolWeight> (1,059)
480.46182

>  <Cat> (1,059)
S9039

>  <Name> (1,059)
Albiflorin

>  <Form> (1,059)
free base

>  <CAS> (1,059)
39011-90-0

$$$$
S9049 Parishin A.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,064)
4319

>  <Formula> (1,064)
C20H20ClNO4

>  <MolWeight> (1,064)
373.8301

>  <Cat> (1,064)
S9069

>  <Name> (1,064)
Jatrorrhizine chloride

>  <CAS> (1,064)
6681-15-8

$$$$
S9085 Corynoline.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,065)
4334

>  <Formula> (1,065)
C21H21NO5

>  <MolWeight> (1,065)
367.39514

>  <Cat> (1,065)
S9085

>  <Name> (1,065)
Corynoline

>  <Form> (1,065)
free base

>  <CAS> (1,065)
18797-79-0

$$$$
S9086 Dihydrocapsaicin.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (1,066)
4335

>  <Formula> (1,066)
C18H29NO3

>  <MolWeight> (1,066)
307.42776

>  <Cat> (1,066)
S9086

>  <Name> (1,066)
Dihydrocapsaicin

>  <Form> (1,066)
free base

>  <CAS> (1,066)
19408-84-5

$$$$
S9087 Tenuifolin.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (1,067)
4336

>  <Formula> (1,067)
C36H56O12

>  <MolWeight> (1,067)
680.82264

>  <Cat> (1,067)
S9087

>  <Name> (1,067)
Tenuifolin

>  <Form> (1,067)
free base

>  <CAS> (1,067)
20183-47-5

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/10232009592D

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>  <Form> (1,076)
free base

>  <CAS> (1,076)
72063-39-9

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,077)
4377

>  <Formula> (1,077)
C16H18O9

>  <MolWeight> (1,077)
354.30872

>  <Cat> (1,077)
S9136

>  <Name> (1,077)
Neochlorogenic acid

>  <Form> (1,077)
free base

>  <CAS> (1,077)
906-33-2

$$$$
S9138 Picfeltarraenin IA.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (1,078)
4379

>  <Formula> (1,078)
C41H62O13

>  <MolWeight> (1,078)
762.92318

>  <Cat> (1,078)
S9138

>  <Name> (1,078)
Picfeltarraenin IA

>  <Form> (1,078)
free base

>  <CAS> (1,078)
97230-47-2

$$$$
S9140 Pulegone.cdx
csChFnd80/10232009592D

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>  <MolWeight> (1,079)
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>  <Cat> (1,079)
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>  <Name> (1,079)
Pulegone

>  <Form> (1,079)
free base

>  <CAS> (1,079)
89-82-7

$$$$
S9142 Sparteine.cdx
csChFnd80/10232009592D

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 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,084)
4390

>  <Formula> (1,084)
C20H18NO4+

>  <MolWeight> (1,084)
336.36122

>  <Cat> (1,084)
S9152

>  <Name> (1,084)
Epiberberine

>  <Form> (1,084)
free base

>  <CAS> (1,084)
1816598

$$$$
S9154 Chelidonine.cdx
csChFnd80/10232009592D

 28 33  0  0  0  0  0  0  0  0999 V2000
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,085)
4392

>  <Formula> (1,085)
C20H19NO5

>  <MolWeight> (1,085)
353.36856

>  <Cat> (1,085)
S9154

>  <Name> (1,085)
Chelidonine

>  <Form> (1,085)
free base

>  <CAS> (1,085)
476-32-4

$$$$
S9173 Sec-O-Glucosylhamaudol.cdx
csChFnd80/10232009592D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (1,086)
4406

>  <Formula> (1,086)
C21H26O10

>  <MolWeight> (1,086)
438.42514

>  <Cat> (1,086)
S9173

>  <Name> (1,086)
Sec-O-Glucosylhamaudol

>  <Form> (1,086)
free base

>  <CAS> (1,086)
80681-44-3

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/10232009592D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.6407    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,087)
4407

>  <Formula> (1,087)
C11H6O4

>  <MolWeight> (1,087)
202.16294

>  <Cat> (1,087)
S9174

>  <Name> (1,087)
Xanthotoxol

>  <Form> (1,087)
free base

>  <CAS> (1,087)
2009-24-7

$$$$
S9176 Pimpinellin.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,088)
4408

>  <Formula> (1,088)
C13H10O5

>  <MolWeight> (1,088)
246.2155

>  <Cat> (1,088)
S9176

>  <Name> (1,088)
Pimpinellin

>  <CAS> (1,088)
131-12-4

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/10232009592D

 25 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,089)
4409

>  <Formula> (1,089)
C17H24N2O5S

>  <MolWeight> (1,089)
368.44786

>  <Cat> (1,089)
S9178

>  <Name> (1,089)
Sinapine thiocyanate

>  <Form> (1,089)
free base

>  <CAS> (1,089)
7431-77-8

$$$$
S9179 Catharanthine hemitartrate.cdx
csChFnd80/10232009592D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
 11 14  1  0  0  0  0
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  5 26  1  1  0  0  0
  6 15  1  0  0  0  0
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 13 16  1  0  0  0  0
  9 10  2  0  0  0  0
 23 24  1  0  0  0  0
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  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
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  1  8  1  1  0  0  0
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 36 29  1  0  0  0  0
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M  END
>  <Mol_ID> (1,090)
4410

>  <Formula> (1,090)
C25H30N2O8

>  <MolWeight> (1,090)
486.5143

>  <Cat> (1,090)
S9179

>  <Name> (1,090)
Catharanthine hemitartrate

>  <Form> (1,090)
free base

>  <CAS> (1,090)
4168-17-6

$$$$
S9184 Forsythoside B.cdx
csChFnd80/10232009592D

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 49 45  1  0  0  0  0
 48 50  1  1  0  0  0
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M  END
>  <Mol_ID> (1,091)
4415

>  <Formula> (1,091)
C34H44O19

>  <MolWeight> (1,091)
756.70176

>  <Cat> (1,091)
S9184

>  <Name> (1,091)
Forsythoside B

>  <Form> (1,091)
free base

>  <CAS> (1,091)
81525-13-5

$$$$
S9190 Oroxin B.cdx
csChFnd80/10232009592D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,092)
4420

>  <Formula> (1,092)
C27H30O15

>  <MolWeight> (1,092)
594.5181

>  <Cat> (1,092)
S9190

>  <Name> (1,092)
Oroxin B

>  <Form> (1,092)
free base

>  <CAS> (1,092)
114482-86-9

$$$$
S9209 Tritetradecanoin.cdx
csChFnd80/10232009592D

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free base

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555-45-3

$$$$
S9219 Huperzine B.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (1,094)
4434

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256.3428

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S9219

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Huperzine B

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free base

>  <CAS> (1,094)
103548-82-9

$$$$
S9236 ¦Á-Cyperone.cdx
csChFnd80/10232009592D

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4451

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C15H22O

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S9236

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¦Á-Cyperone

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free base

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473-08-5

$$$$
S9239 Isocorynoxeine.cdx
csChFnd80/10232009592D

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>  <Formula> (1,096)
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382.45284

>  <Cat> (1,096)
S9239

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Isocorynoxeine

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free base

>  <CAS> (1,096)
51014-29-0

$$$$
S9249 Securinine.cdx
csChFnd80/10232009592D

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495-31-8

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S9263 3-n-Butylphathlide.cdx
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S9285 Fargesin.cdx
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S9309 Micheliolide.cdx
csChFnd80/10232009592D

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$$$$
S9310 Isorhychophylline.cdx
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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,108)
4509

>  <Formula> (1,108)
C21H21ClO11

>  <MolWeight> (1,108)
484.83784

>  <Cat> (1,108)
S9312

>  <Name> (1,108)
Cyanidin-3-O-glucoside chloride

>  <Form> (1,108)
free base

>  <CAS> (1,108)
7084-24-4

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/10232009592D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  2  2  0  0  0  0
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 14  3  1  0  0  0  0
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  4 19  1  6  0  0  0
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 13  6  1  0  0  0  0
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 10  7  1  0  0  0  0
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 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,109)
4511

>  <Formula> (1,109)
C15H20O2

>  <MolWeight> (1,109)
232.3181

>  <Cat> (1,109)
S9314

>  <Name> (1,109)
Atractylenolide II

>  <Form> (1,109)
free base

>  <CAS> (1,109)
73069-14-4

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/10232009592D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8789    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,110)
4512

>  <Formula> (1,110)
C21H22O7

>  <MolWeight> (1,110)
386.39518

>  <Cat> (1,110)
S9315

>  <Name> (1,110)
Praeruptorin A

>  <Form> (1,110)
free base

>  <CAS> (1,110)
73069-25-7

$$$$
S9326 Scopolamine.cdx
csChFnd80/10232009592D

 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
    6.3968    2.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,111)
4520

>  <Formula> (1,111)
C17H21NO4

>  <MolWeight> (1,111)
303.35294

>  <Cat> (1,111)
S9326

>  <Name> (1,111)
Scopolamine

>  <Form> (1,111)
free base

>  <CAS> (1,111)
51-34-3

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/10232009592D

 71 75  0  0  0  0  0  0  0  0999 V2000
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>  <Name> (1,112)
Octreotide Acetate

>  <Form> (1,112)
Acetate

>  <CAS> (1,112)
79517-01-4

$$$$
S5385 Imidafenacin.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (1,113)
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>  <Formula> (1,113)
C20H21N3O

>  <MolWeight> (1,113)
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>  <Name> (1,113)
Imidafenacin

>  <Target> (1,113)
mAChR

>  <Form> (1,113)
free base

>  <CAS> (1,113)
170105-16-5 

>  <URL> (1,113)
http://selleckchem.com/products/.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (1,114)
4526

>  <Formula> (1,114)
C18H19Cl2NS

>  <MolWeight> (1,114)
352.32116

>  <Cat> (1,114)
S5399

>  <Name> (1,114)
Chlorprothixene hydrochloride

>  <Target> (1,114)
AmpC Beta-Lactamase

>  <Form> (1,114)
free base

>  <CAS> (1,114)
6469-93-8

>  <URL> (1,114)
http://selleckchem.com/products/.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/10232009592D

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>  <Formula> (1,115)
C19H17N2NaO4S

>  <MolWeight> (1,115)
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>  <Cat> (1,115)
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>  <Name> (1,115)
Parecoxib Sodium

>  <Target> (1,115)
calcium channel

>  <Form> (1,115)
free base

>  <CAS> (1,115)
198470-85-8

>  <URL> (1,115)
http://selleckchem.com/products/.html

$$$$
S5238 Solifenacin.cdx
csChFnd80/10232009592D

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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,116)
4534

>  <Formula> (1,116)
C23H26N2O2

>  <MolWeight> (1,116)
362.46474

>  <Cat> (1,116)
S5238

>  <Name> (1,116)
Solifenacin

>  <Form> (1,116)
free base

>  <CAS> (1,116)
242478-37-1

$$$$
S5564 Xylazine.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,117)
4541

>  <Formula> (1,117)
C12H16N2S

>  <MolWeight> (1,117)
220.33384

>  <Cat> (1,117)
S5564

>  <Name> (1,117)
Xylazine

>  <Target> (1,117)
Adrenergic Receptor

>  <Form> (1,117)
free base

>  <CAS> (1,117)
7361-61-7

>  <URL> (1,117)
http://selleckchem.com/products/.html

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/10232009592D

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    2.4249    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
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  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,118)
4543

>  <Formula> (1,118)
C7H8O2

>  <MolWeight> (1,118)
124.13722

>  <Cat> (1,118)
S5616

>  <Name> (1,118)
4-Methylcatechol

>  <Target> (1,118)
Others

>  <Form> (1,118)
free base

>  <CAS> (1,118)
452-86-8

>  <URL> (1,118)
http://selleckchem.com/products/.html

$$$$
S5701 Alvimopan dihydrate.cdx
csChFnd80/10232009592D

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   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
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 20 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,119)
4545

>  <Formula> (1,119)
C25H36N2O6

>  <MolWeight> (1,119)
460.56314

>  <Cat> (1,119)
S5701

>  <Name> (1,119)
Alvimopan dihydrate

>  <Target> (1,119)
Others

>  <Form> (1,119)
free base

>  <CAS> (1,119)
170098-38-1 

>  <URL> (1,119)
http://selleckchem.com/products/.html

$$$$
S5392 Mepivacaine.cdx
csChFnd80/10232009592D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,120)
4550

>  <Formula> (1,120)
C15H22N2O

>  <MolWeight> (1,120)
246.34798

>  <Cat> (1,120)
S5392

>  <Name> (1,120)
Mepivacaine

>  <Target> (1,120)
Sodium Channel

>  <Form> (1,120)
free base

>  <CAS> (1,120)
96-88-8 

>  <URL> (1,120)
http://selleckchem.com/products/.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/10232009592D

 36 36  0  0  0  0  0  0  0  0999 V2000
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   10.3995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,121)
4553

>  <Formula> (1,121)
C26H33NO9

>  <MolWeight> (1,121)
503.54152

>  <Cat> (1,121)
S5507

>  <Name> (1,121)
Trimebutine maleate

>  <Target> (1,121)
Lamin A Splicing

>  <CAS> (1,121)
34140-59-5

>  <URL> (1,121)
http://selleckchem.com/products/.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/10232009592D

 36 37  0  0  0  0  0  0  0  0999 V2000
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A   36
?0.5H2O?
M  END
>  <Mol_ID> (1,122)
4557

>  <Formula> (1,122)
C24H29N2O8PR

>  <MolWeight> (1,122)
504.469421

>  <Cat> (1,122)
S5703

>  <Name> (1,122)
Carvedilol Phosphate

>  <Target> (1,122)
Others

>  <Form> (1,122)
free base

>  <CAS> (1,122)
610309-89-2 

>  <URL> (1,122)
http://selleckchem.com/products/.html

$$$$
S5280 Dimemorfan phosphate.cdx
csChFnd80/10232009592D

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    4.2005    2.4227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,123)
4560

>  <Formula> (1,123)
C18H28NO4P

>  <MolWeight> (1,123)
353.392981

>  <Cat> (1,123)
S5280

>  <Name> (1,123)
Dimemorfan phosphate

>  <Target> (1,123)
ER-alpha

>  <CAS> (1,123)
36304-84-4

>  <URL> (1,123)
http://selleckchem.com/products/.html

$$$$
S5287 Tiletamine Hydrochloride.cdx
csChFnd80/10232009592D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6556    3.1333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,124)
4561

>  <Formula> (1,124)
C12H18ClNOS

>  <MolWeight> (1,124)
259.79542

>  <Cat> (1,124)
S5287

>  <Name> (1,124)
Tiletamine Hydrochloride

>  <Target> (1,124)
ER-alpha

>  <CAS> (1,124)
14176-50-2

>  <URL> (1,124)
http://selleckchem.com/products/.html

$$$$
S5303 N-Acetyl-DL-phenylalanine.cdx
csChFnd80/10232009592D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6380    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,125)
4563

>  <Formula> (1,125)
C11H13NO3

>  <MolWeight> (1,125)
207.22582

>  <Cat> (1,125)
S5303

>  <Name> (1,125)
N-Acetyl-DL-phenylalanine

>  <Synonyms> (1,125)
"2-acetamido-3-phenylpropanoic acid
Ac-DL-Phe-OH
N-acetylphenylalanine
N-acetylphenylalanine, (D)-

>  <Target> (1,125)
Others

>  <CAS> (1,125)
2901-75-9

>  <URL> (1,125)
http://selleckchem.com/products/.html

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/10232009592D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2745    9.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    8.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   10.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,126)
4567

>  <Formula> (1,126)
C25H33Cl2N5O2

>  <MolWeight> (1,126)
506.46782

>  <Cat> (1,126)
S5398

>  <Name> (1,126)
Nefazodone hydrochloride

>  <Target> (1,126)
5-HT Receptor

>  <Form> (1,126)
free base

>  <CAS> (1,126)
82752-99-6

>  <URL> (1,126)
http://selleckchem.com/products/.html

$$$$
S5478 Dantrolene sodium.cdx
csChFnd80/10232009592D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
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>  <Formula> (1,127)
C14H9N4NaO5

>  <MolWeight> (1,127)
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>  <Cat> (1,127)
S5478

>  <Name> (1,127)
Dantrolene sodium

>  <Synonyms> (1,127)
"sodium;3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-oxo-4H-imidazol-2-olate
DANTROLENE S

>  <Target> (1,127)
calcium channel

>  <Form> (1,127)
free base

>  <CAS> (1,127)
14663-23-1

>  <URL> (1,127)
http://selleckchem.com/products/.html

$$$$
S5619 Betahistine.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (1,128)
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>  <Formula> (1,128)
C8H12N2

>  <MolWeight> (1,128)
136.19428

>  <Cat> (1,128)
S5619

>  <Name> (1,128)
Betahistine

>  <Target> (1,128)
Histamine Receptor

>  <Form> (1,128)
free base

>  <CAS> (1,128)
5638-76-6

>  <URL> (1,128)
http://selleckchem.com/products/.html

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (1,129)
4600

>  <Formula> (1,129)
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>  <MolWeight> (1,129)
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>  <Cat> (1,129)
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>  <Name> (1,129)
Leonurine Hydrochloride

>  <Form> (1,129)
free base

>  <CAS> (1,129)
24735-18-0

$$$$
S5710 Ambroxol.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (1,130)
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>  <Formula> (1,130)
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>  <MolWeight> (1,130)
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>  <Name> (1,130)
Ambroxol

>  <Target> (1,130)
Others

>  <CAS> (1,130)
18683-91-5

>  <URL> (1,130)
http://selleckchem.com/products/.html

$$$$
S9035 Isovitexin.cdx
csChFnd80/10232009592D

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>  <Mol_ID> (1,131)
4609

>  <Formula> (1,131)
C21H20O10

>  <MolWeight> (1,131)
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>  <Cat> (1,131)
S9035

>  <Name> (1,131)
Isovitexin

>  <Form> (1,131)
free base

>  <CAS> (1,131)
29702-25-8

$$$$
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csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,132)
4621

>  <Formula> (1,132)
C42H72O13

>  <MolWeight> (1,132)
785.01328

>  <Cat> (1,132)
S9022

>  <Name> (1,132)
20S-Ginsenoside Rg3

>  <Form> (1,132)
free base

>  <CAS> (1,132)
14197-60-5

$$$$
S9040 Maslinic acid.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,133)
4622

>  <Formula> (1,133)
C30H48O4

>  <MolWeight> (1,133)
472.69972

>  <Cat> (1,133)
S9040

>  <Name> (1,133)
Maslinic acid

>  <Form> (1,133)
free base

>  <CAS> (1,133)
4373-41-5

$$$$
S5663 Minaprine dihydrochloride.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,134)
4623

>  <Formula> (1,134)
C17H24Cl2N4O

>  <MolWeight> (1,134)
371.30466

>  <Cat> (1,134)
S5663

>  <Name> (1,134)
Minaprine dihydrochloride

>  <Target> (1,134)
Others

>  <Form> (1,134)
free base

>  <CAS> (1,134)
25905-77-5

>  <URL> (1,134)
http://selleckchem.com/products/.html

$$$$
S5649 Hydroxyzine pamoate.cdx
csChFnd80/10232009592D

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free base

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10246-75-0

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

$$$$
S5662 Ranitidine.cdx
csChFnd80/10232009592D

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free base

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66357-35-5

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

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S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/10232009592D

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Orphenadrine Hydrochloride

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free base

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341-69-5

>  <URL> (1,137)
http://selleckchem.com/products/.html

$$$$
S5723 Carvedilol EP IMpurity E.cdx
csChFnd80/10232009592D

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Carvedilol EP IMpurity E

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free base

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64464-07-9

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

$$$$
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csChFnd80/10232009592D

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C10H21N

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S4281 Tasimelteon.cdx
csChFnd80/10232009592D

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Tasimelteon

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609799-22-6  

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S5010 Indometacin Sodium.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,141)
4665

>  <Formula> (1,141)
C19H21ClNNaO7

>  <MolWeight> (1,141)
433.81531

>  <Cat> (1,141)
S5010

>  <Name> (1,141)
Indometacin Sodium

>  <Target> (1,141)
Others

>  <Form> (1,141)
sodium salt trihydrate 

>  <CAS> (1,141)
74252-25-8

>  <URL> (1,141)
http://selleckchem.com/products/.html

$$$$
S5203 Sulbutiamine.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,142)
4667

>  <Formula> (1,142)
C32H46N8O6S2

>  <MolWeight> (1,142)
702.88764

>  <Cat> (1,142)
S5203

>  <Name> (1,142)
Sulbutiamine

>  <Target> (1,142)
Others

>  <Form> (1,142)
free base

>  <CAS> (1,142)
3286-46-2

>  <URL> (1,142)
http://selleckchem.com/products/.html

$$$$
S5217 Arformoterol Tartrate.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,143)
4668

>  <Formula> (1,143)
C23H30N2O10

>  <MolWeight> (1,143)
494.4917

>  <Cat> (1,143)
S5217

>  <Name> (1,143)
Arformoterol Tartrate

>  <Synonyms> (1,143)
(R,R)-Formoterol

>  <Target> (1,143)
Others

>  <Form> (1,143)
Tartrate

>  <CAS> (1,143)
200815-49-2

>  <URL> (1,143)
http://selleckchem.com/products/.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,144)
4676

>  <Formula> (1,144)
C24H28N2O3

>  <MolWeight> (1,144)
392.49072

>  <Cat> (1,144)
S5654

>  <Name> (1,144)
Indacaterol

>  <Synonyms> (1,144)
N/A

>  <Target> (1,144)
Adrenergic Receptor

>  <Form> (1,144)
free base

>  <CAS> (1,144)
312753-06-3

>  <URL> (1,144)
http://selleckchem.com/products/indacaterol.html

$$$$
S5655 Venlafaxine.cdx
csChFnd80/10232009592D

 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
    8.1745    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747    1.0275    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
    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
    9.5532    1.2706    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 C   0  0  0  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
   10.0321    2.5862    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
    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    6.3000    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    0.0000    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  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
  4  9  1  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
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
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 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,145)
4677

>  <Formula> (1,145)
C17H27NO2

>  <MolWeight> (1,145)
277.40178

>  <Cat> (1,145)
S5655

>  <Name> (1,145)
Venlafaxine

>  <Synonyms> (1,145)
Wy 45030

>  <Target> (1,145)
5-HT Receptor

>  <CAS> (1,145)
93413-69-5

>  <URL> (1,145)
http://selleckchem.com/products/venlafaxine.html

$$$$
S5659 Emedastine.cdx
csChFnd80/10232009592D

 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
    3.7830    2.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    1.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    2.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5532    0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    2.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    5.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    2.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 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
M  END
>  <Mol_ID> (1,146)
4679

>  <Formula> (1,146)
C17H26N4O

>  <MolWeight> (1,146)
302.41454

>  <Cat> (1,146)
S5659

>  <Name> (1,146)
Emedastine

>  <Synonyms> (1,146)
N/A

>  <Target> (1,146)
Histamine Receptor

>  <Form> (1,146)
free base

>  <CAS> (1,146)
87233-61-2

>  <URL> (1,146)
http://selleckchem.com/products/emedastine.html

$$$$
S5705 Raceanisodamine.cdx
csChFnd80/10232009592D

 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
    5.7303    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.3676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3676    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5800    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5800    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7924    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7924    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    4.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9875    3.9429    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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  4  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  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> (1,147)
4682

>  <Formula> (1,147)
C17H23NO4

>  <MolWeight> (1,147)
305.36882

>  <Cat> (1,147)
S5705

>  <Name> (1,147)
Raceanisodamine

>  <Synonyms> (1,147)
7¦Â-Hydroxyhyoscyamine

>  <Target> (1,147)
Others

>  <Form> (1,147)
free base

>  <CAS> (1,147)
17659-49-3

>  <URL> (1,147)
http://selleckchem.com/products/raceanisodamine.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/10232009592D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.3179    4.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3179    2.7685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6629    4.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1100    4.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,148)
4683

>  <Formula> (1,148)
C21H28O2

>  <MolWeight> (1,148)
312.44582

>  <Cat> (1,148)
S5709

>  <Name> (1,148)
Norgestrel

>  <Target> (1,148)
CDK

>  <Form> (1,148)
free base

>  <CAS> (1,148)
6533-00-2 

>  <URL> (1,148)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/10232009592D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.4928    8.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,149)
4684

>  <Formula> (1,149)
C17H14F3N3O3S

>  <MolWeight> (1,149)
397.3715696

>  <Cat> (1,149)
S5711

>  <Name> (1,149)
Deracoxib

>  <Synonyms> (1,149)
SC-046

>  <Target> (1,149)
COX

>  <Form> (1,149)
free base

>  <CAS> (1,149)
169590-41-4 

>  <URL> (1,149)
http://selleckchem.com/products/deracoxib.html

$$$$
S5714 lurasidone.cdx
csChFnd80/10232009592D

 37 43  0  0  0  0  0  0  0  0999 V2000
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    6.6949    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,150)
4685

>  <Formula> (1,150)
C28H36N4O2S

>  <MolWeight> (1,150)
492.67604

>  <Cat> (1,150)
S5714

>  <Name> (1,150)
lurasidone

>  <Synonyms> (1,150)
SM-13496

>  <Target> (1,150)
Dopamine Receptor,5-HT Receptor

>  <Form> (1,150)
free base

>  <CAS> (1,150)
367514-87-2

>  <URL> (1,150)
http://selleckchem.com/products/lurasidone.html

$$$$
Tamsulosin.cdx
csChFnd80/10232009592D

 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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M  END
>  <Mol_ID> (1,151)
4689

>  <Formula> (1,151)
C20H28N2O5S

>  <MolWeight> (1,151)
408.51172

>  <Cat> (1,151)
S1435

>  <Name> (1,151)
Tamsulosin

>  <Target> (1,151)
alpha1 adrenoreceptor

>  <CAS> (1,151)
106133-20-4

>  <URL> (1,151)
https://www.selleckchem.com/products/Tamsulosin-hydrochloride.html

$$$$
S5476 Rolapitant.cdx
csChFnd80/10232009592D

 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
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 30 20  1  0  0  0  0
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 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,152)
4690

>  <Formula> (1,152)
C25H26F6N2O2

>  <MolWeight> (1,152)
500.4765592

>  <Cat> (1,152)
S5476

>  <Name> (1,152)
Rolapitant

>  <Target> (1,152)
NK1-receptor

>  <CAS> (1,152)
552292-08-7

>  <URL> (1,152)
https://www.selleckchem.com/products/rolapitant.html

$$$$
S5565 Triflupromazine hydrochloride.cdx
csChFnd80/10232009592D

 25 26  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
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M  END
>  <Mol_ID> (1,153)
4691

>  <Formula> (1,153)
C18H20ClF3N2S

>  <MolWeight> (1,153)
388.8780096

>  <Cat> (1,153)
S5565

>  <Name> (1,153)
Triflupromazine hydrochloride

>  <Target> (1,153)
D1/D2 receptor

>  <CAS> (1,153)
1098-60-8

$$$$
S5642 Homovanillic acid.cdx
csChFnd80/10232009592D

 13 13  0  0  0  0  0  0  0  0999 V2000
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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    2.1000    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
    2.4249    0.7000    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
    7.2746    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    0.0000    0.0000 O   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
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    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  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
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,154)
4692

>  <Formula> (1,154)
C9H10O4

>  <MolWeight> (1,154)
182.1733

>  <Cat> (1,154)
S5642

>  <Name> (1,154)
Homovanillic acid

>  <Target> (1,154)
dopamine

>  <CAS> (1,154)
306-08-1

$$$$

csChFnd80/10232009592D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    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    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 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
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  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
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,155)
4697

>  <Formula> (1,155)
C16H23ClN2O3R

>  <MolWeight> (1,155)
326.81842

>  <Cat> (1,155)
S2083

>  <Name> (1,155)
Procaterol HCl

>  <Synonyms> (1,155)
OPC-2009

>  <Target> (1,155)
Adrenergic Receptor

>  <Form> (1,155)
hydrochloride

>  <CAS> (1,155)
62929-91-3

>  <URL> (1,155)
http://www.selleckchem.com/products/procaterol-hcl.html

$$$$

csChFnd80/10232009592D

 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> (1,156)
4700

>  <Formula> (1,156)
C33H44BrN5O8S

>  <MolWeight> (1,156)
750.70016

>  <Cat> (1,156)
S4309

>  <Name> (1,156)
Bromocriptine Mesylate

>  <Synonyms> (1,156)
N/A

>  <Target> (1,156)
Others

>  <Form> (1,156)
Mesylate

>  <CAS> (1,156)
22260-51-1

>  <URL> (1,156)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/10232009592D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6674    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    2.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    4.2162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5227    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229    2.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9480    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229    4.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1472    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3596    3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    5.5846    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
  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
  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
 14 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (1,157)
4702

>  <Formula> (1,157)
C13H16Cl3NO

>  <MolWeight> (1,157)
308.63124

>  <Cat> (1,157)
S4317

>  <Name> (1,157)
Clorgyline HCl

>  <Synonyms> (1,157)
N/A

>  <Target> (1,157)
Others

>  <Form> (1,157)
hydrochloride

>  <CAS> (1,157)
17780-75-5

>  <URL> (1,157)
http://www.selleckchem.com/products/clorgyline-hcl.html

$$$$

csChFnd80/10232009592D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.4809    4.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939    3.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128    4.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    6.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    6.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717    2.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7055    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886    6.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    3.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    1.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    5.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    3.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328    1.3055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4162    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2416    3.3548    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  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  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 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 13  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,158)
4703

>  <Formula> (1,158)
C18H22ClN3O

>  <MolWeight> (1,158)
331.83978

>  <Cat> (1,158)
S4319

>  <Name> (1,158)
Dibenzepine HCl

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
Others

>  <Form> (1,158)
hydrochloride

>  <CAS> (1,158)
315-80-0 

>  <URL> (1,158)
http://www.selleckchem.com/products/dibenzepine-hcl.html

$$$$

csChFnd80/10232009592D

 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> (1,159)
4704

>  <Formula> (1,159)
C6H17Cl2N3S

>  <MolWeight> (1,159)
234.19028

>  <Cat> (1,159)
S4320

>  <Name> (1,159)
Dimaprit 2HCl

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
Others

>  <Form> (1,159)
Dihydrochloride

>  <CAS> (1,159)
23256-33-9

>  <URL> (1,159)
http://www.selleckchem.com/products/dimaprit-2hcl.html

$$$$

csChFnd80/10232009592D

 32 33  0  0  0  0  0  0  0  0999 V2000
    4.4761    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    3.5010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9109    3.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7076    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637    4.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3339    2.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7322    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    3.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213    4.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213    4.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8268    3.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306    2.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9449    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6363    3.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9228    4.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5182    4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7818    4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0363    3.5435    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.3610    3.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4207    3.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1662    5.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8373    5.8279    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.5373    7.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7645    6.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8002    2.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829   11.4185    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4185    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 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 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  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 22  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,160)
4705

>  <Formula> (1,160)
C24H34Br2N2O4

>  <MolWeight> (1,160)
574.34576

>  <Cat> (1,160)
S4329

>  <Name> (1,160)
Hemicholinium Bromide

>  <Synonyms> (1,160)
N/A

>  <Target> (1,160)
Others

>  <Form> (1,160)
Bromide

>  <CAS> (1,160)
312-45-8 

>  <URL> (1,160)
http://www.selleckchem.com/products/hemicholinium-bromide.html

$$$$

csChFnd80/10232009592D

 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> (1,161)
4708

>  <Formula> (1,161)
C11H18ClNO3

>  <MolWeight> (1,161)
247.71852

>  <Cat> (1,161)
S4338

>  <Name> (1,161)
Methoxamine HCl

>  <Synonyms> (1,161)
Vasoxine HCl

>  <Target> (1,161)
Others

>  <Form> (1,161)
Hydrochloride

>  <CAS> (1,161)
61-16-5

>  <URL> (1,161)
http://www.selleckchem.com/products/methoxamine-hcl.html

$$$$

csChFnd80/10232009592D

 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> (1,162)
4709

>  <Formula> (1,162)
C15H24ClNO3

>  <MolWeight> (1,162)
301.80896

>  <Cat> (1,162)
S4344

>  <Name> (1,162)
Oxprenolol HCl

>  <Synonyms> (1,162)
N/A

>  <Target> (1,162)
Others

>  <Form> (1,162)
hydrochloride

>  <CAS> (1,162)
6452-73-9

>  <URL> (1,162)
http://www.selleckchem.com/products/oxprenolol-hcl.html

$$$$

csChFnd80/10232009592D

 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> (1,163)
4713

>  <Formula> (1,163)
C20H24N2O4

>  <MolWeight> (1,163)
356.41556

>  <Cat> (1,163)
S4380

>  <Name> (1,163)
Nomifensine Maleate

>  <Synonyms> (1,163)
N/A

>  <Target> (1,163)
Others

>  <Form> (1,163)
Maleate

>  <CAS> (1,163)
32795-47-4

>  <URL> (1,163)
http://www.selleckchem.com/products/nomifensine-maleate.html

$$$$

csChFnd80/10232009592D

 24 28  0  0  0  0  0  0  0  0999 V2000
    1.4000    5.5617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    4.1617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6124    3.4617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8249    4.1617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8249    5.5617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6124    6.2617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7623    6.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    6.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101    8.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129    5.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    5.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    1.9460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3214    2.0923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5338    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    2.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    4.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    8.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    9.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,164)
4715

>  <Formula> (1,164)
C15H16O6

>  <MolWeight> (1,164)
292.28394

>  <Cat> (1,164)
S4405

>  <Name> (1,164)
Picrotoxinin

>  <Synonyms> (1,164)
N/A

>  <Target> (1,164)
Others

>  <Form> (1,164)
Free Base

>  <CAS> (1,164)
17617-45-7

>  <URL> (1,164)
http://www.selleckchem.com/products/picrotoxinin.html

$$$$

csChFnd80/10232009592D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,165)
4716

>  <Formula> (1,165)
C14H20N2O2

>  <MolWeight> (1,165)
248.3208

>  <Cat> (1,165)
S4406

>  <Name> (1,165)
Pindolol

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
Others

>  <Form> (1,165)
Free Base

>  <CAS> (1,165)
13523-86-9

>  <URL> (1,165)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/10232009592D

 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
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  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
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 19 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,166)
4717

>  <Formula> (1,166)
C17H19N3O4

>  <MolWeight> (1,166)
329.35046

>  <Cat> (1,166)
S4409

>  <Name> (1,166)
Quipazine Maleate

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
Others

>  <Form> (1,166)
Maleate

>  <CAS> (1,166)
5786-68-5

>  <URL> (1,166)
http://www.selleckchem.com/products/quipazine-maleate.html

$$$$

csChFnd80/10232009592D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
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 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,167)
4729

>  <Formula> (1,167)
C19H32BrNO2

>  <MolWeight> (1,167)
386.36688

>  <Cat> (1,167)
S5038

>  <Name> (1,167)
Valethamate Bromide

>  <Synonyms> (1,167)
Ediposin

>  <Target> (1,167)
Others

>  <Form> (1,167)
Bromide

>  <CAS> (1,167)
90-22-2

>  <URL> (1,167)
http://www.selleckchem.com/products/valethamate-bromide.html

$$$$

csChFnd80/10232009592D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,168)
4732

>  <Formula> (1,168)
C14H14O3

>  <MolWeight> (1,168)
230.25916

>  <Cat> (1,168)
S5177

>  <Name> (1,168)
Naproxen

>  <Synonyms> (1,168)
N/A

>  <Target> (1,168)
COX

>  <Form> (1,168)
Free Base

>  <CAS> (1,168)
22204-53-1

>  <URL> (1,168)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,169)
4734

>  <Formula> (1,169)
C18H30N2O4S

>  <MolWeight> (1,169)
370.5068

>  <Cat> (1,169)
S5179

>  <Name> (1,169)
Ropivacaine Mesilate

>  <Synonyms> (1,169)
Ropivacaine Mesylate

>  <Target> (1,169)
Others

>  <Form> (1,169)
Mesilate

>  <CAS> (1,169)
854056-07-8

>  <URL> (1,169)
http://www.selleckchem.com/products/ropivacaine-mesilate.html

$$$$

csChFnd80/10232009592D

  6  5  0  0  0  0  0  0  0  0999 V2000
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    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> (1,170)
4740

>  <Formula> (1,170)
C3H7NO2

>  <MolWeight> (1,170)
89.09318

>  <Cat> (1,170)
S5526

>  <Name> (1,170)
¦Â-Alanine

>  <Synonyms> (1,170)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (1,170)
Others

>  <Form> (1,170)
Free Base

>  <CAS> (1,170)
107-95-9

>  <URL> (1,170)
http://www.selleckchem.com/products/beta-alanine.html

$$$$

csChFnd80/10232009592D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    5.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    4.1978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    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
  3  8  2  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
  7 12  1  0  0  0  0
  7 13  2  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,171)
4741

>  <Formula> (1,171)
C13H12Cl2O4

>  <MolWeight> (1,171)
303.13798

>  <Cat> (1,171)
S5561

>  <Name> (1,171)
Ethacrynic Acid

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
Others

>  <Form> (1,171)
Free Base

>  <CAS> (1,171)
58-54-8

>  <URL> (1,171)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/10232009592D

  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> (1,172)
4744

>  <Formula> (1,172)
C6H11NO2

>  <MolWeight> (1,172)
129.15704

>  <Cat> (1,172)
S5612

>  <Name> (1,172)
Isonipecotic acid

>  <Synonyms> (1,172)
4-Piperidinecarboxylic acid, 4-Carboxypiperidine, Hexahydroisonicotinic acid

>  <Target> (1,172)
GABA Receptor

>  <Form> (1,172)
Free Base

>  <CAS> (1,172)
498-94-2

>  <URL> (1,172)
http://www.selleckchem.com/products/isonipecotic-acid.html

$$$$

csChFnd80/10232009592D

 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> (1,173)
4746

>  <Formula> (1,173)
C19H24ClNO

>  <MolWeight> (1,173)
317.85296

>  <Cat> (1,173)
S5656

>  <Name> (1,173)
Diphenylpyraline hydrochloride

>  <Synonyms> (1,173)
N/A

>  <Target> (1,173)
Histamine Receptor

>  <Form> (1,173)
hydrochloride

>  <CAS> (1,173)
132-18-3

>  <URL> (1,173)
http://www.selleckchem.com/products/diphenylpyraline-hydrochloride.html

$$$$

csChFnd80/10232009592D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  3  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    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
    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 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
    6.0622    4.2000    0.0000 O   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
    0.0000    4.9000    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
    4.8497    0.7000    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
    7.2746    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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1783    1.4139    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  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
  6 12  1  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
 11 16  1  0  0  0  0
 12 16  2  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
 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
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,174)
4748

>  <Formula> (1,174)
C20H32ClNO2

>  <MolWeight> (1,174)
353.92658

>  <Cat> (1,174)
S5665

>  <Name> (1,174)
Drofenine Hydrochloride

>  <Synonyms> (1,174)
N/A

>  <Target> (1,174)
Others

>  <Form> (1,174)
hydrochloride

>  <CAS> (1,174)
548-66-3

>  <URL> (1,174)
http://www.selleckchem.com/products/drofenine-hydrochloride.html

$$$$

csChFnd80/10232009592D

 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
    7.2935    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    4.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,175)
4749

>  <Formula> (1,175)
C16H26ClNO3

>  <MolWeight> (1,175)
315.83554

>  <Cat> (1,175)
S5666

>  <Name> (1,175)
Moxisylyte hydrochloride

>  <Synonyms> (1,175)
thymoxamine hydrochloride

>  <Target> (1,175)
Adrenergic Receptor

>  <Form> (1,175)
hydrochloride

>  <CAS> (1,175)
964-52-3

>  <URL> (1,175)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/10232009592D

 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
    4.8497    4.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4871    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    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
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M  END
>  <Mol_ID> (1,176)
4750

>  <Formula> (1,176)
C18H24ClNO3

>  <MolWeight> (1,176)
337.84106

>  <Cat> (1,176)
S5669

>  <Name> (1,176)
Isoxsuprine hydrochloride

>  <Synonyms> (1,176)
N/A

>  <Target> (1,176)
Adrenergic Receptor

>  <Form> (1,176)
hydrochloride

>  <CAS> (1,176)
579-56-6

>  <URL> (1,176)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,177)
4751

>  <Formula> (1,177)
C16H21Cl2N3

>  <MolWeight> (1,177)
326.26404

>  <Cat> (1,177)
S5670

>  <Name> (1,177)
Chloropyramine hydrochloride

>  <Synonyms> (1,177)
Halopyramine hydrochloride

>  <Target> (1,177)
Histamine Receptor

>  <Form> (1,177)
hydrochloride

>  <CAS> (1,177)
6170-42-9

>  <URL> (1,177)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,178)
4752

>  <Formula> (1,178)
C58H80Cl2N2O14

>  <MolWeight> (1,178)
1100.1668

>  <Cat> (1,178)
S5673

>  <Name> (1,178)
Mivacurium chloride

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
Others

>  <Form> (1,178)
chloride

>  <CAS> (1,178)
106861-44-3

>  <URL> (1,178)
http://www.selleckchem.com/products/mivacurium-chloride.html

$$$$

csChFnd80/10232009592D

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 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 27 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  1  0  0  0  0
 33 30  1  0  0  0  0
 34 30  1  0  0  0  0
 37 32  1  0  0  0  0
 36 33  1  0  0  0  0
 35 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,179)
4753

>  <Formula> (1,179)
C19H28ClN5O12

>  <MolWeight> (1,179)
553.90492

>  <Cat> (1,179)
S5674

>  <Name> (1,179)
Lodoxamide Tromethamine

>  <Synonyms> (1,179)
Alomide, Lodoxamidetromethamine

>  <Target> (1,179)
Immunology & Inflamm

>  <Form> (1,179)
tromethamide salt

>  <CAS> (1,179)
63610-09-3

>  <URL> (1,179)
http://www.selleckchem.com/products/lodoxamide-tromethamine.html

$$$$

csChFnd80/10232009592D

 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
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    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
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   10.7134    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  1  0  0  0
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  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
  7 27  1  1  0  0  0
  8 12  1  6  0  0  0
  8 10  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
 14 16  2  0  0  0  0
 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> (1,180)
4755

>  <Formula> (1,180)
C20H24N2O6S

>  <MolWeight> (1,180)
420.47936

>  <Cat> (1,180)
S5679

>  <Name> (1,180)
Dolasetron Mesylate

>  <Synonyms> (1,180)
Anzemet hydrate

>  <Target> (1,180)
5-HT Receptor

>  <Form> (1,180)
Mesylate

>  <CAS> (1,180)
115956-13-3

>  <URL> (1,180)
http://www.selleckchem.com/products/dolasetron-mesylate.html

$$$$

csChFnd80/10232009592D

 37 34  0  0  0  0  0  0  0  0999 V2000
   15.2177    9.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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   16.7751    6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2009    6.9789    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
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  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,181)
4757

>  <Formula> (1,181)
C22H40N2O12S

>  <MolWeight> (1,181)
556.6242

>  <Cat> (1,181)
S5683

>  <Name> (1,181)
Isoproterenol sulfate dihydrate

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
Adrenergic Receptor

>  <Form> (1,181)
dihydrate

>  <CAS> (1,181)
299-95-6

>  <URL> (1,181)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/10232009592D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4344    2.1189    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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  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
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 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,182)
4762

>  <Formula> (1,182)
C10H13N5

>  <MolWeight> (1,182)
203.24372

>  <Cat> (1,182)
S5690

>  <Name> (1,182)
Triacanthine

>  <Synonyms> (1,182)
N/A

>  <Target> (1,182)
Others

>  <Form> (1,182)
Free Base

>  <CAS> (1,182)
2365-40-4

>  <URL> (1,182)
http://www.selleckchem.com/products/triacanthine.html

$$$$

csChFnd80/10232009592D

 19 19  0  0  0  0  0  0  0  0999 V2000
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  1  4  1  6  0  0  0
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  4  6  2  0  0  0  0
  3  7  1  6  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,183)
4765

>  <Formula> (1,183)
C15H23ClN2O

>  <MolWeight> (1,183)
282.80892

>  <Cat> (1,183)
S5693

>  <Name> (1,183)
Levomilnacipran Hydrochloride

>  <Synonyms> (1,183)
N/A

>  <Target> (1,183)
5-HT Receptor

>  <Form> (1,183)
Hydrochloride

>  <CAS> (1,183)
175131-60-9

>  <URL> (1,183)
http://www.selleckchem.com/products/levomilnacipran-hydrochloride.html

$$$$

csChFnd80/10232009592D

 27 28  0  0  0  0  0  0  0  0999 V2000
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    5.9316    1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2638    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2638    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  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
  5  9  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
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  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
 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
M  END
>  <Mol_ID> (1,184)
4769

>  <Formula> (1,184)
C19H24N2O6

>  <MolWeight> (1,184)
376.40366

>  <Cat> (1,184)
S5698

>  <Name> (1,184)
Ketorolac tromethamine salt

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
COX

>  <Form> (1,184)
tromethamine salt

>  <CAS> (1,184)
74103-07-4

>  <URL> (1,184)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/10232009592D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.9413    4.6726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4946    6.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2239    5.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817    6.6708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6294    8.1014    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.4371    4.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    6.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    8.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    8.8014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6355    4.9039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8480    4.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6283    2.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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> (1,185)
4770

>  <Formula> (1,185)
C17H24BrNO6

>  <MolWeight> (1,185)
418.27956

>  <Cat> (1,185)
S5699

>  <Name> (1,185)
Scopolamine N-Oxide HydrobroMide Monohydrate

>  <Synonyms> (1,185)
Hyoscine N-oxide HydrobroMide Monohydrate, Genoscopolamine HydrobroMide Monohydrate

>  <Target> (1,185)
AChR

>  <Form> (1,185)
Monohydrate

>  <CAS> (1,185)
6106-81-6

>  <URL> (1,185)
http://www.selleckchem.com/products/scopolamine-n-oxide-hydrobromide-monohydrate.html

$$$$

csChFnd80/10232009592D

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.9799    4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405    5.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1784    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6001    2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    3.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    8.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    7.7377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    5.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1565    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910    2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    8.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    8.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4542    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5130    5.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8023    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    9.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    7.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4911    4.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    6.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6116    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   10.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8476    4.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    9.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8257    3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822    4.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1603    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5606    5.6808    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  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 25  1  0  0  0  0
 26 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,186)
4772

>  <Formula> (1,186)
C33H35FN2O5

>  <MolWeight> (1,186)
558.6398032

>  <Cat> (1,186)
S5715

>  <Name> (1,186)
atorvastatin

>  <Synonyms> (1,186)
N/A

>  <Target> (1,186)
HMG-CoA Reductase

>  <Form> (1,186)
Free Base

>  <CAS> (1,186)
110862-48-1

>  <URL> (1,186)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/10232009592D

 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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   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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  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> (1,187)
4773

>  <Formula> (1,187)
C22H24N2O2

>  <MolWeight> (1,187)
348.43816

>  <Cat> (1,187)
S5718

>  <Name> (1,187)
Acrivastine

>  <Synonyms> (1,187)
N/A

>  <Target> (1,187)
Histamine Receptor

>  <Form> (1,187)
Free Base

>  <CAS> (1,187)
87848-99-5

>  <URL> (1,187)
http://www.selleckchem.com/products/acrivastine.html

$$$$

csChFnd80/10232009592D

 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
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    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
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    4.8383    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9578    6.3902    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  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> (1,188)
4779

>  <Formula> (1,188)
C13H16N2

>  <MolWeight> (1,188)
200.27954

>  <Cat> (1,188)
S5727

>  <Name> (1,188)
Tetryzoline

>  <Synonyms> (1,188)
Tetrahydrozoline

>  <Target> (1,188)
Adrenergic Receptor

>  <Form> (1,188)
Free Base

>  <CAS> (1,188)
84-22-0

>  <URL> (1,188)
http://www.selleckchem.com/products/tetryzoline.html

$$$$

csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,189)
4780

>  <Formula> (1,189)
C12H19ClN2O4

>  <MolWeight> (1,189)
290.74326

>  <Cat> (1,189)
S5734

>  <Name> (1,189)
Midodrine hydrochloride

>  <Synonyms> (1,189)
N/A

>  <Target> (1,189)
Adrenergic Receptor

>  <Form> (1,189)
Hydrochloride

>  <CAS> (1,189)
43218-56-0

>  <URL> (1,189)
http://www.selleckchem.com/products/midodrine-hydrochloride.html

$$$$

csChFnd80/10232009592D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,190)
4781

>  <Formula> (1,190)
C12H18N2O4

>  <MolWeight> (1,190)
254.28232

>  <Cat> (1,190)
S5735

>  <Name> (1,190)
Midodrine

>  <Synonyms> (1,190)
N/A

>  <Target> (1,190)
Adrenergic Receptor

>  <Form> (1,190)
Free Base

>  <CAS> (1,190)
42794-76-3

>  <URL> (1,190)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/10232009592D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 17  4  2  0  0  0  0
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 20 11  1  0  0  0  0
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 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
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M  END
>  <Mol_ID> (1,191)
4784

>  <Formula> (1,191)
C22H25F2NO4

>  <MolWeight> (1,191)
405.4350064

>  <Cat> (1,191)
S5739

>  <Name> (1,191)
Nebivolol

>  <Synonyms> (1,191)
Bystolic

>  <Target> (1,191)
Adrenergic Receptor

>  <Form> (1,191)
Free Base

>  <CAS> (1,191)
118457-14-0

>  <URL> (1,191)
http://www.selleckchem.com/products/nebivolol.html

$$$$

csChFnd80/10232009592D

 23 27  0  0  0  0  0  0  0  0999 V2000
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,192)
4785

>  <Formula> (1,192)
C19H24N2O

>  <MolWeight> (1,192)
296.40666

>  <Cat> (1,192)
S5740

>  <Name> (1,192)
Palonosetron

>  <Synonyms> (1,192)
RS25259, RS 25259 197

>  <Target> (1,192)
5-HT Receptor

>  <Form> (1,192)
Free Base

>  <CAS> (1,192)
135729-61-2 

>  <URL> (1,192)
http://www.selleckchem.com/products/palonosetron.html

$$$$

csChFnd80/10232009592D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,193)
4786

>  <Formula> (1,193)
C21H25N3O2S

>  <MolWeight> (1,193)
383.5071

>  <Cat> (1,193)
S5741

>  <Name> (1,193)
Quetiapine

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
Others

>  <Form> (1,193)
Free Base

>  <CAS> (1,193)
111974-69-7

>  <URL> (1,193)
http://www.selleckchem.com/products/quetiapine.html

$$$$

csChFnd80/10232009592D

 44 42  0  0  0  0  0  0  0  0999 V2000
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 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
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M  END
>  <Mol_ID> (1,194)
4787

>  <Formula> (1,194)
C26H52N6O11S

>  <MolWeight> (1,194)
656.78968

>  <Cat> (1,194)
S5742

>  <Name> (1,194)
Deferoxamine mesylate

>  <Synonyms> (1,194)
desferrioxamine B

>  <Target> (1,194)
Others

>  <Form> (1,194)
mesylate

>  <CAS> (1,194)
138-14-7

>  <URL> (1,194)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/10232009592D

 25 25  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0  0  0  0
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 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
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M  END
>  <Mol_ID> (1,195)
4791

>  <Formula> (1,195)
C16H22N2O6S

>  <MolWeight> (1,195)
370.42068

>  <Cat> (1,195)
S5747

>  <Name> (1,195)
Morantel tartrate

>  <Synonyms> (1,195)
CP-12009-18 tartrate, UK 296418 tartrate

>  <Target> (1,195)
AChR

>  <Form> (1,195)
tartrate

>  <CAS> (1,195)
26155-31-7

>  <URL> (1,195)
http://www.selleckchem.com/products/morantel-tartrate.html

$$$$

csChFnd80/10232009592D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,196)
4793

>  <Formula> (1,196)
C17H19ClN2S

>  <MolWeight> (1,196)
318.86416

>  <Cat> (1,196)
S5749

>  <Name> (1,196)
Chlorpromazine

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
Others

>  <Form> (1,196)
Free Base

>  <CAS> (1,196)
50-53-3

>  <URL> (1,196)
http://www.selleckchem.com/products/chlorpromazine.html

$$$$

csChFnd80/10232009592D

 13 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,197)
4794

>  <Formula> (1,197)
C8H12ClNO3

>  <MolWeight> (1,197)
205.63878

>  <Cat> (1,197)
S5750

>  <Name> (1,197)
DL-Norepinephrine hydrochloride

>  <Synonyms> (1,197)
noradrenaline hydrochloride

>  <Target> (1,197)
Adrenergic Receptor

>  <Form> (1,197)
hydrochloride

>  <CAS> (1,197)
55-27-6

>  <URL> (1,197)
http://www.selleckchem.com/products/dl-norepinephrine-hydrochloride.html

$$$$

csChFnd80/10232009592D

 50 56  0  0  0  0  0  0  0  0999 V2000
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    2.4113    7.1272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    6.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    4.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    5.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    6.4234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8362    7.1194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1662    6.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4346    4.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8346    4.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8346    3.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8346    6.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2346    4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    5.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    5.7266    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  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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> (1,198)
4795

>  <Formula> (1,198)
C34H41N5O8S

>  <MolWeight> (1,198)
679.78304

>  <Cat> (1,198)
S5751

>  <Name> (1,198)
Dihydroergotamine Mesylate 

>  <Synonyms> (1,198)
Dihydroergotamine mesilate

>  <Target> (1,198)
Adrenergic Receptor

>  <Form> (1,198)
Mesylate 

>  <CAS> (1,198)
6190-39-2

>  <URL> (1,198)
http://www.selleckchem.com/products/dihydroergotamine-mesylate.html

$$$$

csChFnd80/10232009592D

 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> (1,199)
4799

>  <Formula> (1,199)
C11H14O2

>  <MolWeight> (1,199)
178.22766

>  <Cat> (1,199)
S5755

>  <Name> (1,199)
Methyl Eugenol

>  <Synonyms> (1,199)
4-allylveratrole, eugenyl methyl ether, O-methyleugenol

>  <Target> (1,199)
Others

>  <Form> (1,199)
Free Base

>  <CAS> (1,199)
93-15-2

>  <URL> (1,199)
http://www.selleckchem.com/products/methyl-eugenol.html

$$$$

csChFnd80/10232009592D

 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
   15.7617    1.6834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   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
    8.4870    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    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
    3.6373    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8834    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
  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
 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
 21 22  2  0  0  0  0
 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
 26 27  1  0  0  0  0
 20 26  1  0  0  0  0
 17 28  1  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,200)
4810

>  <Formula> (1,200)
C19H27N5O4

>  <MolWeight> (1,200)
389.44878

>  <Cat> (1,200)
S5766

>  <Name> (1,200)
Alfuzosin

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
Adrenergic Receptor

>  <Form> (1,200)
Free Base

>  <CAS> (1,200)
81403-80-7

>  <URL> (1,200)
http://www.selleckchem.com/products/alfuzosin.html

$$$$

csChFnd80/10232009592D

 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
    3.6396    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2134    3.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    4.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    4.6778    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0662    3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (1,201)
4812

>  <Formula> (1,201)
C17H22BrNO4

>  <MolWeight> (1,201)
384.26488

>  <Cat> (1,201)
S5768

>  <Name> (1,201)
Fenoterol hydrobromide

>  <Synonyms> (1,201)
Phenoterol hydrobromide

>  <Target> (1,201)
Adrenergic Receptor

>  <Form> (1,201)
hydrobromide

>  <CAS> (1,201)
1944-12-3

>  <URL> (1,201)
http://www.selleckchem.com/products/fenoterol-hydrobromide.html

$$$$

csChFnd80/10232009592D

 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> (1,202)
4813

>  <Formula> (1,202)
C17H21NO4

>  <MolWeight> (1,202)
303.35294

>  <Cat> (1,202)
S5769

>  <Name> (1,202)
Fenoterol

>  <Synonyms> (1,202)
Phenoterol

>  <Target> (1,202)
Adrenergic Receptor

>  <Form> (1,202)
Free Base

>  <CAS> (1,202)
13392-18-2 

>  <URL> (1,202)
http://www.selleckchem.com/products/fenoterol.html

$$$$

csChFnd80/10232009592D

 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> (1,203)
4819

>  <Formula> (1,203)
C16H25NO4

>  <MolWeight> (1,203)
295.374

>  <Cat> (1,203)
S5778

>  <Name> (1,203)
Esmolol

>  <Synonyms> (1,203)
N/A

>  <Target> (1,203)
Adrenergic Receptor

>  <Form> (1,203)
Free Base

>  <CAS> (1,203)
81147-92-4

>  <URL> (1,203)
http://www.selleckchem.com/products/esmolol.html

$$$$

csChFnd80/10232009592D

 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
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    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> (1,204)
4821

>  <Formula> (1,204)
C19H21N5O4

>  <MolWeight> (1,204)
383.40114

>  <Cat> (1,204)
S5780

>  <Name> (1,204)
Prazosin

>  <Synonyms> (1,204)
N/A

>  <Target> (1,204)
Adrenergic Receptor

>  <Form> (1,204)
Free Base

>  <CAS> (1,204)
19216-56-9

>  <URL> (1,204)
http://www.selleckchem.com/products/prazosin.html

$$$$

csChFnd80/10232009592D

 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
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    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
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 18 20  1  0  0  0  0
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 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> (1,205)
4823

>  <Formula> (1,205)
C23H25N5O5

>  <MolWeight> (1,205)
451.4751

>  <Cat> (1,205)
S5782

>  <Name> (1,205)
Doxazosin

>  <Synonyms> (1,205)
N/A

>  <Target> (1,205)
Adrenergic Receptor

>  <Form> (1,205)
Free Base

>  <CAS> (1,205)
74191-85-8

>  <URL> (1,205)
http://www.selleckchem.com/products/doxazosin.html

$$$$

csChFnd80/10232009592D

 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
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    6.3682    8.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3074    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
   12.1192    7.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3325    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5441    7.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7574    6.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
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 30 32  1  0  0  0  0
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 10 23  1  0  0  0  0
 10  9  1  6  0  0  0
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  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,206)
4824

>  <Formula> (1,206)
C35H36ClNO3S

>  <MolWeight> (1,206)
586.18324

>  <Cat> (1,206)
S5783

>  <Name> (1,206)
Montelukast

>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
LTR

>  <Form> (1,206)
Free Base

>  <CAS> (1,206)
158966-92-8

>  <URL> (1,206)
http://www.selleckchem.com/products/montelukast.html

$$$$

csChFnd80/10232009592D

 39 41  0  0  0  0  0  0  0  0999 V2000
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   11.7163    6.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0520    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5297    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4170    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9771    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3497    1.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2748    2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6474    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5725    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9451    3.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8702    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3925    1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2427    3.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7651    1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1678    5.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
  9 14  1  0  0  0  0
  9 15  2  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  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  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 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> (1,207)
4826

>  <Formula> (1,207)
C31H44N2O5S

>  <MolWeight> (1,207)
556.75646

>  <Cat> (1,207)
S5787

>  <Name> (1,207)
Dronedarone

>  <Synonyms> (1,207)
SR33589

>  <Target> (1,207)
Others

>  <Form> (1,207)
Free Base

>  <CAS> (1,207)
141626-36-0

>  <URL> (1,207)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/10232009592D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4224    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.5864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4224    3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    2.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    0.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312    2.1234    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  1  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
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
>  <Mol_ID> (1,208)
4831

>  <Formula> (1,208)
C12H13N

>  <MolWeight> (1,208)
171.23832

>  <Cat> (1,208)
S5795

>  <Name> (1,208)
Rasagiline

>  <Synonyms> (1,208)
TVP-1012

>  <Target> (1,208)
MAO

>  <Form> (1,208)
Free Base

>  <CAS> (1,208)
136236-51-6

>  <URL> (1,208)
http://www.selleckchem.com/products/rasagiline.html

$$$$

csChFnd80/10232009592D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.4437    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    3.0181    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0754    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    4.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    3.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    3.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,209)
4834

>  <Formula> (1,209)
C15H24ClNO2

>  <MolWeight> (1,209)
285.80956

>  <Cat> (1,209)
S5802

>  <Name> (1,209)
Alprenolol hydrochloride

>  <Synonyms> (1,209)
N/A

>  <Target> (1,209)
Adrenergic Receptor

>  <Form> (1,209)
Hydrochloride

>  <CAS> (1,209)
13707-88-5

>  <URL> (1,209)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/10232009592D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,210)
4836

>  <Formula> (1,210)
C5H10N2O2S

>  <MolWeight> (1,210)
162.2101

>  <Cat> (1,210)
S5804

>  <Name> (1,210)
N-Acetylcysteine amide

>  <Synonyms> (1,210)
N/A

>  <Target> (1,210)
Immunology & Inflamm

>  <Form> (1,210)
Free Base

>  <CAS> (1,210)
38520-57-9

>  <URL> (1,210)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/10232009592D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8699    3.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0768    2.7932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6546    2.8017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8784    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.3134    4.8871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6268    3.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6355    5.3134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
 16 19  1  1  0  0  0
 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> (1,211)
4837

>  <Formula> (1,211)
C21H34O2

>  <MolWeight> (1,211)
318.49346

>  <Cat> (1,211)
S5805

>  <Name> (1,211)
Allopregnanolone

>  <Synonyms> (1,211)
N/A

>  <Target> (1,211)
GABA Receptor

>  <Form> (1,211)
Free Base

>  <CAS> (1,211)
516-54-1

>  <URL> (1,211)
http://www.selleckchem.com/products/allopregnanolone.html

$$$$

csChFnd80/10232009592D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4765    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3334    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    6.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4765    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    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
  3  5  1  0  0  0  0
  4  6  2  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
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 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  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,212)
4851

>  <Formula> (1,212)
C18H32O2

>  <MolWeight> (1,212)
280.44548

>  <Cat> (1,212)
S5821

>  <Name> (1,212)
Linoleic acid

>  <Synonyms> (1,212)
9,12-octadecadienoic acid

>  <Target> (1,212)
Others

>  <Form> (1,212)
Free Base

>  <CAS> (1,212)
60-33-3

>  <URL> (1,212)
http://www.selleckchem.com/products/linoleic-acid.html

$$$$

csChFnd80/10232009592D

 21 20  0  0  0  0  0  0  0  0999 V2000
   16.9741    1.4000    0.0000 O   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
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M  END
>  <Mol_ID> (1,213)
4859

>  <Formula> (1,213)
C17H34O4

>  <MolWeight> (1,213)
302.44946

>  <Cat> (1,213)
S5829

>  <Name> (1,213)
Monomyristin

>  <Synonyms> (1,213)
Glyceryl myristate; 2,3-Dihydroxypropyl tetradecanoate

>  <Target> (1,213)
Anti-infection

>  <Form> (1,213)
Free Base

>  <CAS> (1,213)
589-68-4

>  <URL> (1,213)
http://www.selleckchem.com/products/monomyristin.html

$$$$

csChFnd80/10232009592D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,214)
4874

>  <Formula> (1,214)
C24H28O4

>  <MolWeight> (1,214)
380.47672

>  <Cat> (1,214)
S9201

>  <Name> (1,214)
Levistilide A

>  <Synonyms> (1,214)
Diligustilide

>  <Target> (1,214)
P-gp

>  <Form> (1,214)
Free Base

>  <CAS> (1,214)
88182-33-6

>  <URL> (1,214)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/10232009592D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,215)
4886

>  <Formula> (1,215)
C11H11NO2

>  <MolWeight> (1,215)
189.21054

>  <Cat> (1,215)
S9457

>  <Name> (1,215)
Phensuximide

>  <Synonyms> (1,215)
N/A

>  <Target> (1,215)
N/A

>  <Form> (1,215)
Free Base

>  <CAS> (1,215)
86-34-0

>  <URL> (1,215)
N/A

$$$$

csChFnd80/10232009592D

 48 53  0  0  0  0  0  0  0  0999 V2000
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A   47
R
M  END
>  <Mol_ID> (1,216)
4887

>  <Formula> (1,216)
C29H38N5O8RS

>  <MolWeight> (1,216)
616.70572

>  <Cat> (1,216)
S9458

>  <Name> (1,216)
Ergoloid Mesylates

>  <Synonyms> (1,216)
N/A

>  <Target> (1,216)
N/A

>  <Form> (1,216)
Mesylates

>  <CAS> (1,216)
8067-24-1

>  <URL> (1,216)
N/A

$$$$

csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,217)
4888

>  <Formula> (1,217)
C11H22ClN

>  <MolWeight> (1,217)
203.75208

>  <Cat> (1,217)
S9459

>  <Name> (1,217)
Mecamylamine Hydrochloride

>  <Synonyms> (1,217)
N/A

>  <Target> (1,217)
N/A

>  <Form> (1,217)
Hydrochloride

>  <CAS> (1,217)
826-39-1

>  <URL> (1,217)
N/A

$$$$

csChFnd80/10232009592D

 15 16  0  0  0  0  0  0  0  0999 V2000
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    4.5139    2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1714    0.5917    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
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  5 10  2  0  0  0  0
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  9 13  2  0  0  0  0
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 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
4889

>  <Formula> (1,218)
C11H12N2O2

>  <MolWeight> (1,218)
204.22518

>  <Cat> (1,218)
S9460

>  <Name> (1,218)
Ethotoin

>  <Synonyms> (1,218)
N/A

>  <Target> (1,218)
N/A

>  <Form> (1,218)
Free Base

>  <CAS> (1,218)
86-35-1

>  <URL> (1,218)
N/A

$$$$

csChFnd80/10232009592D

 42 41  0  0  0  0  0  0  0  0999 V2000
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    7.2725   15.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   17.4846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1238   11.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990   11.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8849   17.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1238    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7963   17.3361    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.2110    1.3848    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  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  6 10  1  0  0  0  0
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 10 15  1  0  0  0  0
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 15 17  1  0  0  0  0
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 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
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 33 35  1  0  0  0  0
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 35 36  2  0  0  0  0
 37 38  1  0  0  0  0
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 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,219)
4891

>  <Formula> (1,219)
C32H52Br2N4O4

>  <MolWeight> (1,219)
716.58768

>  <Cat> (1,219)
S9463

>  <Name> (1,219)
Demecarium Bromide

>  <Synonyms> (1,219)
N/A

>  <Target> (1,219)
N/A

>  <Form> (1,219)
Bromide

>  <CAS> (1,219)
56-94-0

>  <URL> (1,219)
N/A

$$$$

csChFnd80/10232009592D

 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
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    4.8710    3.3124    0.0000 C   0  0  0  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
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,220)
4892

>  <Formula> (1,220)
C25H31N3O6

>  <MolWeight> (1,220)
469.53014

>  <Cat> (1,220)
S9465

>  <Name> (1,220)
Methysergide Maleate

>  <Synonyms> (1,220)
N/A

>  <Target> (1,220)
N/A

>  <Form> (1,220)
Maleate

>  <CAS> (1,220)
129-49-7

>  <URL> (1,220)
N/A

$$$$

csChFnd80/10232009592D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,221)
4894

>  <Formula> (1,221)
C23H29N3O2S2

>  <MolWeight> (1,221)
443.62526

>  <Cat> (1,221)
S9467

>  <Name> (1,221)
Thiothixene

>  <Synonyms> (1,221)
N/A

>  <Target> (1,221)
N/A

>  <Form> (1,221)
Free Base

>  <CAS> (1,221)
3313-26-6

>  <URL> (1,221)
N/A

$$$$

csChFnd80/10232009592D

 37 39  0  0  0  0  0  0  0  0999 V2000
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   13.5956    8.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   10.3482    6.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6217    5.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7070    4.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9385    4.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9344    2.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    2.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6279    2.1351    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
   15.8048    4.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3667    2.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9968    2.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (1,222)
4895

>  <Formula> (1,222)
C31H41ClFNO3

>  <MolWeight> (1,222)
530.1135432

>  <Cat> (1,222)
S9469

>  <Name> (1,222)
Haloperidol Decanoate

>  <Synonyms> (1,222)
N/A

>  <Target> (1,222)
N/A

>  <Form> (1,222)
Decanoate

>  <CAS> (1,222)
74050-97-8

>  <URL> (1,222)
N/A

$$$$

csChFnd80/10232009592D

 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
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   15.5696    8.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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 13  1  1  0  0  0  0
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 19 22  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  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
 28 33  1  0  0  0  0
 29 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  1  0  0  0  0
 35 23  1  0  0  0  0
 37 38  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (1,223)
4896

>  <Formula> (1,223)
C36H60N2O8S

>  <MolWeight> (1,223)
680.9352

>  <Cat> (1,223)
S9470

>  <Name> (1,223)
Penbutolol Sulfate

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
N/A

>  <Form> (1,223)
Sulfate

>  <CAS> (1,223)
38363-32-5

>  <URL> (1,223)
N/A

$$$$

csChFnd80/10232009592D

 38 43  0  0  0  0  0  0  0  0999 V2000
   10.3077    6.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6154    3.6616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1076    4.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9384    4.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3385    2.4616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9384    2.7540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3384    4.2002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5076    2.4155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5231    6.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1076    6.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    4.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5231    4.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6616    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    1.2155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 11  1  1  0  0  0  0
 19  1  1  0  0  0  0
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 17  2  1  0  0  0  0
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 12  5  1  0  0  0  0
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 14  6  1  0  0  0  0
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 16  7  1  0  0  0  0
 18  8  1  0  0  0  0
 13  8  1  0  0  0  0
 21  9  1  0  0  0  0
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 15  9  1  0  0  0  0
 13 10  1  0  0  0  0
 20 10  1  0  0  0  0
 13 28  1  6  0  0  0
 15 14  1  0  0  0  0
 15 23  1  1  0  0  0
 16 18  1  0  0  0  0
 24 17  1  0  0  0  0
 27 19  1  0  0  0  0
 25 20  1  0  0  0  0
 21 26  1  0  0  0  0
 26 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  1  0  0  0
 27 30  1  1  0  0  0
 10 34  1  6  0  0  0
  8 35  1  1  0  0  0
  4 36  1  1  0  0  0
  5 37  1  6  0  0  0
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M  END
>  <Mol_ID> (1,224)
4901

>  <Formula> (1,224)
C27H45NO2

>  <MolWeight> (1,224)
415.6517

>  <Cat> (1,224)
S9475

>  <Name> (1,224)
Hupehenine

>  <Synonyms> (1,224)
N/A

>  <Target> (1,224)
Others

>  <Form> (1,224)
Free Base

>  <CAS> (1,224)
98243-57-3

>  <URL> (1,224)
http://www.selleckchem.com/products/hupehenine.html

$$$$

csChFnd80/10232009592D

 31 33  0  0  0  0  0  0  0  0999 V2000
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    7.2632    6.3128    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
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M  END
>  <Mol_ID> (1,225)
4909

>  <Formula> (1,225)
C24H28O7

>  <MolWeight> (1,225)
428.47492

>  <Cat> (1,225)
S9487

>  <Name> (1,225)
Praeruptorin C

>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
Others

>  <Form> (1,225)
Free Base

>  <CAS> (1,225)
72463-77-5

>  <URL> (1,225)
http://www.selleckchem.com/products/praeruptorin-c.html

$$$$

csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,226)
4913

>  <Formula> (1,226)
C30H48O6

>  <MolWeight> (1,226)
504.69852

>  <Cat> (1,226)
S9502

>  <Name> (1,226)
Madecassic acid

>  <Synonyms> (1,226)
Brahmic acid

>  <Target> (1,226)
Immunology & Inflamm

>  <Form> (1,226)
Free Base

>  <CAS> (1,226)
2438-80-4

>  <URL> (1,226)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/10232009592D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,227)
4916

>  <Formula> (1,227)
C8H11NO3

>  <MolWeight> (1,227)
169.17784

>  <Cat> (1,227)
S9507

>  <Name> (1,227)
(?)-Norepinephrine

>  <Synonyms> (1,227)
Arterenol, Levarterenol

>  <Target> (1,227)
Adrenergic Receptor

>  <Form> (1,227)
Free Base

>  <CAS> (1,227)
51-41-2

>  <URL> (1,227)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/10232009592D

 17 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,228)
4917

>  <Formula> (1,228)
C11H10BrN5

>  <MolWeight> (1,228)
292.1346

>  <Cat> (1,228)
S9508

>  <Name> (1,228)
Brimonidine

>  <Synonyms> (1,228)
Bromoxidine, UK 14304

>  <Target> (1,228)
Adrenergic Receptor

>  <Form> (1,228)
Free Base

>  <CAS> (1,228)
59803-98-4

>  <URL> (1,228)
http://www.selleckchem.com/products/brimonidine.html

$$$$

csChFnd80/10232009592D

 23 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,229)
4918

>  <Formula> (1,229)
C15H25ClN2O4S

>  <MolWeight> (1,229)
364.888

>  <Cat> (1,229)
S9509

>  <Name> (1,229)
Tiapride Hydrochloride 

>  <Synonyms> (1,229)
N/A

>  <Target> (1,229)
Dopamine Receptor

>  <Form> (1,229)
hydrochloride

>  <CAS> (1,229)
51012-33-0

>  <URL> (1,229)
http://www.selleckchem.com/products/tiapride-hydrochloride.html

$$$$

csChFnd80/10232009592D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,230)
4919

>  <Formula> (1,230)
C19H22ClN

>  <MolWeight> (1,230)
299.83768

>  <Cat> (1,230)
S9510

>  <Name> (1,230)
Protriptyline hydrochloride

>  <Synonyms> (1,230)
N/A

>  <Target> (1,230)
5-HT Receptor

>  <Form> (1,230)
hydrochloride

>  <CAS> (1,230)
1225-55-4

>  <URL> (1,230)
http://www.selleckchem.com/products/protriptyline-hydrochloride.html

$$$$

csChFnd80/10232009592D

 68 71  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,231)
4920

>  <Formula> (1,231)
C44H64O24

>  <MolWeight> (1,231)
976.96456

>  <Cat> (1,231)
S9511

>  <Name> (1,231)
Crocin I

>  <Synonyms> (1,231)
N/A

>  <Target> (1,231)
Others

>  <Form> (1,231)
Free Base

>  <CAS> (1,231)
94238-00-3

>  <URL> (1,231)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/10232009592D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,232)
4927

>  <Formula> (1,232)
C17H24BrNO4

>  <MolWeight> (1,232)
386.28076

>  <Cat> (1,232)
S9560

>  <Name> (1,232)
Anisodamine Hydrobromide

>  <Synonyms> (1,232)
6-Hydroxyhyoscyamine 

>  <Target> (1,232)
Immunology & Inflamm

>  <Form> (1,232)
Hydrobromide

>  <CAS> (1,232)
55449-49-5

>  <URL> (1,232)
http://www.selleckchem.com/products/anisodamine-hydrobromide.html

$$$$

csChFnd80/10232009592D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,233)
4929

>  <Formula> (1,233)
C18H19NO5

>  <MolWeight> (1,233)
329.34716

>  <Cat> (1,233)
S9563

>  <Name> (1,233)
Evodine

>  <Synonyms> (1,233)
N/A

>  <Target> (1,233)
Others

>  <Form> (1,233)
Free Base

>  <CAS> (1,233)
6989-38-4

>  <URL> (1,233)
http://www.selleckchem.com/products/evodine.html

$$$$

csChFnd80/10232009592D

 29 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.1378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1378    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    6.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730    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
  2  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
  6 10  1  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
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  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
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,234)
4930

>  <Formula> (1,234)
C24H37ClN2O2

>  <MolWeight> (1,234)
421.01578

>  <Cat> (1,234)
S9566

>  <Name> (1,234)
Bepridil hydrochloride

>  <Synonyms> (1,234)
N/A

>  <Target> (1,234)
Calcium Channel

>  <Form> (1,234)
hydrochloride

>  <CAS> (1,234)
74764-40-2

>  <URL> (1,234)
http://www.selleckchem.com/products/bepridil-hydrochloride.html

$$$$

csChFnd80/10232009592D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2196    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    5.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    6.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    6.2917    0.0000 H   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  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,235)
4938

>  <Formula> (1,235)
C7H6O2

>  <MolWeight> (1,235)
122.12134

>  <Cat> (1,235)
S6008

>  <Name> (1,235)
p-Hydroxybenzaldehyde

>  <Synonyms> (1,235)
4-Hydroxybenzaldehyde, 4-Formylphenol, p-Formylphenol

>  <Target> (1,235)
Others

>  <Form> (1,235)
free base

>  <CAS> (1,235)
123-08-0

>  <URL> (1,235)
http://www.selleck.cn/products/p-hydroxybenzaldehyde.html

$$$$

csChFnd80/10232009592D

 76 80  0  0  0  0  0  0  0  0999 V2000
    6.2419    8.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    9.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264    9.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813   10.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   12.1167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1813   13.2494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7890   13.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   14.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508   14.5283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7104   15.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5561   13.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   14.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   13.5420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3210   13.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4621   13.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4621   11.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4150   10.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0378   11.0225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4203   12.2498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498   11.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   12.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   13.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   12.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   13.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   12.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   11.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   10.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0592    9.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0592    8.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0592   10.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6592    9.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4592    9.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5103   10.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    9.7421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6750   18.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0083   18.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3417   13.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6750   13.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0083   13.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   18.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4083    9.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0557    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1179    3.5388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2951    4.6715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9028    4.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2569    6.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0798    4.9640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4347    5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5758    4.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5758    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5287    2.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515    2.4446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5340    3.6719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9636    2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636    4.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    4.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    4.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    4.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388    2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    2.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279    1.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    2.0957    0.0000 H   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
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  9 10  1  1  0  0  0
  8 10  1  0  0  0  0
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  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 30 31  2  0  0  0  0
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 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
  5 35  1  1  0  0  0
 13 19  1  0  0  0  0
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 18 37  1  6  0  0  0
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 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
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 50 53  1  0  0  0  0
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 54 55  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 47 62  1  0  0  0  0
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 49 63  1  0  0  0  0
 48 64  1  0  0  0  0
 64 65  2  0  0  0  0
 50 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 70 73  2  0  0  0  0
 64 73  1  0  0  0  0
 49 74  1  1  0  0  0
 57 63  1  0  0  0  0
 63 75  1  6  0  0  0
 62 76  1  6  0  0  0
M  END
>  <Mol_ID> (1,236)
4949

>  <Formula> (1,236)
C46H68N4O19S

>  <MolWeight> (1,236)
1013.11252

>  <Cat> (1,236)
S6172

>  <Name> (1,236)
Brucine sulfate heptahydrate

>  <Synonyms> (1,236)
N/A

>  <Target> (1,236)
Others

>  <Form> (1,236)
heptahydrate

>  <CAS> (1,236)
60583-39-3

>  <URL> (1,236)
http://www.selleck.cn/products/brucine-sulfate-heptahydrate.html

$$$$

csChFnd80/10232009592D

 12 12  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    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    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
    6.0622    2.8000    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
    7.2746    2.1000    0.0000 O   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
    8.4870    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
  2  5  2  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  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,237)
4985

>  <Formula> (1,237)
C10H10O2

>  <MolWeight> (1,237)
162.1852

>  <Cat> (1,237)
S6221

>  <Name> (1,237)
Methyl cinnamate

>  <Synonyms> (1,237)
N/A

>  <Target> (1,237)
Others

>  <Form> (1,237)
free base

>  <CAS> (1,237)
103-26-4

>  <URL> (1,237)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/10232009592D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4354    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    2.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    0.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    2.6070    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  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,238)
4990

>  <Formula> (1,238)
C9H7NO2

>  <MolWeight> (1,238)
161.15738

>  <Cat> (1,238)
S6228

>  <Name> (1,238)
Indole-2-carboxylic acid

>  <Synonyms> (1,238)
N/A

>  <Target> (1,238)
Others

>  <Form> (1,238)
free base

>  <CAS> (1,238)
1477-50-5

>  <URL> (1,238)
http://www.selleck.cn/products/indole-2-carboxylic-acid.html

$$$$

csChFnd80/10232009592D

 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> (1,239)
5034

>  <Formula> (1,239)
C15H24

>  <MolWeight> (1,239)
204.35106

>  <Cat> (1,239)
S6058

>  <Name> (1,239)
¦Â-Caryophyllene

>  <Synonyms> (1,239)
N/A

>  <Target> (1,239)
Immunology & Inflamm

>  <Form> (1,239)
free base

>  <CAS> (1,239)
87-44-5

>  <URL> (1,239)
http://www.selleck.cn/products/caryophyllene.html

$$$$

csChFnd80/10232009592D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   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
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    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
    7.0000    4.8497    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
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  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
    6.3000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    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  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
  5 11  1  0  0  0  0
  5  9  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
  8 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
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,240)
5044

>  <Formula> (1,240)
C14H11Cl2NO2

>  <MolWeight> (1,240)
296.14864

>  <Cat> (1,240)
S6073

>  <Name> (1,240)
Diclofenac acid

>  <Synonyms> (1,240)
N/A

>  <Target> (1,240)
COX

>  <Form> (1,240)
free base

>  <CAS> (1,240)
15307-86-5

>  <URL> (1,240)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/10232009592D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6396    1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    2.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    0.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5610    1.3734    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
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,241)
5056

>  <Formula> (1,241)
C5H7ClN2O2

>  <MolWeight> (1,241)
162.57428

>  <Cat> (1,241)
S6094

>  <Name> (1,241)
Imidazole-4(5)-acetic Acid Hydrochloride

>  <Synonyms> (1,241)
N/A

>  <Target> (1,241)
GABA Receptor

>  <Form> (1,241)
Hydrochloride

>  <CAS> (1,241)
3251-69-2

>  <URL> (1,241)
http://www.selleck.cn/products/imidazole-4-5-acetic-acid-hydrochloride.html

$$$$

csChFnd80/10232009592D

 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> (1,242)
5174

>  <Formula> (1,242)
C11H14N2O

>  <MolWeight> (1,242)
190.24166

>  <Cat> (1,242)
S6324

>  <Name> (1,242)
5-Methoxytryptamine

>  <Synonyms> (1,242)
Mexamine, Methoxytryptamine

>  <Target> (1,242)
5-HT Receptor

>  <Form> (1,242)
free base

>  <CAS> (1,242)
608-07-1

>  <URL> (1,242)
http://www.selleck.cn/products/5-methoxytryptamine.html

$$$$

csChFnd80/10232009592D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    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
  3  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  2  0  0  0  0
M  END
>  <Mol_ID> (1,243)
5210

>  <Formula> (1,243)
C4H11N3O3

>  <MolWeight> (1,243)
149.14844

>  <Cat> (1,243)
S6023

>  <Name> (1,243)
Creatine monohydrate

>  <Synonyms> (1,243)
Methylguanidoacetic acid monohydrate

>  <Target> (1,243)
Others

>  <Form> (1,243)
monohydrate

>  <CAS> (1,243)
6020-87-7

>  <URL> (1,243)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/10232009592D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  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    1.4000    0.0000 C   0  0  2  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
    2.4249    4.2000    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
    1.2124    2.1000    0.0000 C   0  0  1  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
    1.2124    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    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
    0.0000    4.2000    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  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  6  0  0  0
  7  9  1  0  0  0  0
  9 12  1  1  0  0  0
M  END
>  <Mol_ID> (1,244)
5232

>  <Formula> (1,244)
C6H12O6

>  <MolWeight> (1,244)
180.15588

>  <Cat> (1,244)
S6176

>  <Name> (1,244)
scyllo-Inositol

>  <Synonyms> (1,244)
Scyllitol, Cocositol, Quercinitol, AZD 103, scyllo-Cyclohexanehexol

>  <Target> (1,244)
Others

>  <Form> (1,244)
free base

>  <CAS> (1,244)
488-59-5

>  <URL> (1,244)
http://www.selleck.cn/products/scyllo-inositol.html

$$$$

csChFnd80/10232009592D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.0932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6280    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0932    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
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,245)
5236

>  <Formula> (1,245)
C3H7NO3

>  <MolWeight> (1,245)
105.09258

>  <Cat> (1,245)
S6224

>  <Name> (1,245)
(R)-Serine

>  <Synonyms> (1,245)
N/A

>  <Target> (1,245)
Others

>  <Form> (1,245)
free base

>  <CAS> (1,245)
312-84-5

>  <URL> (1,245)
http://www.selleck.cn/products/r-serine.html

$$$$

csChFnd80/10232009592D

 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> (1,246)
5238

>  <Formula> (1,246)
C5H9NO4

>  <MolWeight> (1,246)
147.12926

>  <Cat> (1,246)
S6266

>  <Name> (1,246)
(S)-Glutamic acid

>  <Synonyms> (1,246)
L-Glutamic acid

>  <Target> (1,246)
GluR

>  <Form> (1,246)
free base

>  <CAS> (1,246)
56-86-0

>  <URL> (1,246)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/10232009592D

 11  9  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
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    2.4291    2.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664    4.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664    1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,247)
5254

>  <Formula> (1,247)
C7H16ClNO2

>  <MolWeight> (1,247)
181.66044

>  <Cat> (1,247)
S1805

>  <Name> (1,247)
Acetylcholine Chloride

>  <Synonyms> (1,247)
N/A

>  <Target> (1,247)
AChR

>  <Form> (1,247)
Chloride

>  <CAS> (1,247)
60-31-1

>  <URL> (1,247)
http://www.selleck.cn/products/Acetylcholine-chloride.html

$$$$

csChFnd80/10232009592D

 46 52  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1832    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1935    8.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4059    9.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142    8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   11.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   12.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    8.6309    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
  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  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  6  0  0  0
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 17 18  2  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
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 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
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  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 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 39 32  1  1  0  0  0
 40 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 34  1  0  0  0  0
 46  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,248)
5272

>  <Formula> (1,248)
C38H42N2O6

>  <MolWeight> (1,248)
622.74988

>  <Cat> (1,248)
S2403

>  <Name> (1,248)
Tetrandrine

>  <Synonyms> (1,248)
Fanchinine

>  <Target> (1,248)
Calcium Channel

>  <Form> (1,248)
Free Base

>  <CAS> (1,248)
518-34-3

>  <URL> (1,248)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/10232009592D

 15 15  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 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
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 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> (1,249)
5278

>  <Formula> (1,249)
C9H11NO5

>  <MolWeight> (1,249)
213.18734

>  <Cat> (1,249)
S3041

>  <Name> (1,249)
Droxidopa

>  <Synonyms> (1,249)
L-DOPS

>  <Target> (1,249)
Adrenergic Receptor

>  <Form> (1,249)
Free Base

>  <CAS> (1,249)
23651-95-8

>  <URL> (1,249)
http://www.selleck.cn/products/droxidopa-l-dops.html

$$$$

csChFnd80/10232009592D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    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
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  4  7  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,250)
5279

>  <Formula> (1,250)
C17H20ClN3

>  <MolWeight> (1,250)
301.8138

>  <Cat> (1,250)
S4199

>  <Name> (1,250)
Antazoline HCl

>  <Synonyms> (1,250)
Phenazocine HCl

>  <Target> (1,250)
Histamine Receptor

>  <Form> (1,250)
HCl

>  <CAS> (1,250)
2508-72-7

>  <URL> (1,250)
http://www.selleck.cn/products/antazoline-hcl.html

$$$$

csChFnd80/10232009592D

 33 35  0  0  0  0  0  0  0  0999 V2000
   16.3141    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1017    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1017    0.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4685    3.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1017    6.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6768    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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    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
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  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> (1,251)
5282

>  <Formula> (1,251)
C24H28ClN5O3

>  <MolWeight> (1,251)
469.96382

>  <Cat> (1,251)
S4672

>  <Name> (1,251)
Dimenhydrinate

>  <Synonyms> (1,251)
N/A

>  <Target> (1,251)
Others

>  <Form> (1,251)
Free Base

>  <CAS> (1,251)
523-87-5

>  <URL> (1,251)
http://www.selleck.cn/products/dimenhydrinate.html

$$$$

csChFnd80/10232009592D

 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
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   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9000    5.1193    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
 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
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 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> (1,252)
5287

>  <Formula> (1,252)
C28H34Cl2F2N2O

>  <MolWeight> (1,252)
523.4851664

>  <Cat> (1,252)
S5796

>  <Name> (1,252)
Vanoxerine dihydrochloride

>  <Synonyms> (1,252)
GBR-12909

>  <Target> (1,252)
Dopamine Receptor

>  <Form> (1,252)
dihydrochloride

>  <CAS> (1,252)
67469-78-7

>  <URL> (1,252)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/10232009592D

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.9590    2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    2.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.3782    4.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6203    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660    5.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5984    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (1,253)
5289

>  <Formula> (1,253)
C18H23N3O5

>  <MolWeight> (1,253)
361.39232

>  <Cat> (1,253)
S5848

>  <Name> (1,253)
Frovatriptan Succinate

>  <Synonyms> (1,253)
N/A

>  <Target> (1,253)
5-HT Receptor

>  <Form> (1,253)
Succinate

>  <CAS> (1,253)
158930-09-7

>  <URL> (1,253)
http://www.selleck.cn/products/frovatriptan-succinate.html

$$$$

csChFnd80/10232009592D

 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
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    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
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    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (1,254)
5290

>  <Formula> (1,254)
C21H33Cl3N4O

>  <MolWeight> (1,254)
463.87192

>  <Cat> (1,254)
S5849

>  <Name> (1,254)
Cariprazine HCl

>  <Synonyms> (1,254)
RGH-188

>  <Target> (1,254)
Dopamine Receptor

>  <Form> (1,254)
HCl

>  <CAS> (1,254)
1083076-69-0

>  <URL> (1,254)
http://www.selleck.cn/products/cariprazine-hcl.html

$$$$

csChFnd80/10232009592D

 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
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   10.1763    4.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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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  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> (1,255)
5292

>  <Formula> (1,255)
C19H22ClN5O

>  <MolWeight> (1,255)
371.86388

>  <Cat> (1,255)
S5857

>  <Name> (1,255)
Trazodone

>  <Synonyms> (1,255)
AF-1161

>  <Target> (1,255)
5-HT Receptor

>  <Form> (1,255)
Free Base

>  <CAS> (1,255)
19794-93-5

>  <URL> (1,255)
http://www.selleck.cn/products/trazodone.html

$$$$

csChFnd80/10232009592D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6572    2.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6438    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.7116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0232    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> (1,256)
5294

>  <Formula> (1,256)
C10H20O

>  <MolWeight> (1,256)
156.2652

>  <Cat> (1,256)
S5868

>  <Name> (1,256)
DL-Menthol

>  <Synonyms> (1,256)
N/A

>  <Target> (1,256)
Others

>  <Form> (1,256)
Free Base

>  <CAS> (1,256)
89-78-1

>  <URL> (1,256)
http://www.selleck.cn/products/dl-menthol.html

$$$$

csChFnd80/10232009592D

 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> (1,257)
5296

>  <Formula> (1,257)
C13H22N2O6S

>  <MolWeight> (1,257)
334.38858

>  <Cat> (1,257)
S5886

>  <Name> (1,257)
Hodostin

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
AChR

>  <Form> (1,257)
Free Base

>  <CAS> (1,257)
51-60-5

>  <URL> (1,257)
http://www.selleck.cn/products/hodostin.html

$$$$

csChFnd80/10232009592D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.0655    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656    4.4831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    6.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180    5.9809    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
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8198    7.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989    4.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5817    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4627    4.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9608    2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5780    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6971    3.5858    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  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
 14 15  1  0  0  0  0
  3 10  1  0  0  0  0
  8 16  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
  8 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,258)
5298

>  <Formula> (1,258)
C16H20N4O2

>  <MolWeight> (1,258)
300.3556

>  <Cat> (1,258)
S5932

>  <Name> (1,258)
BIA 10-2474

>  <Synonyms> (1,258)
N/A

>  <Target> (1,258)
FAAH

>  <Form> (1,258)
Free Base

>  <CAS> (1,258)
1233855-46-3

>  <URL> (1,258)
http://www.selleck.cn/products/bia-10-2474.html

$$$$

csChFnd80/10232009592D

 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> (1,259)
5302

>  <Formula> (1,259)
C21H25ClN2O3

>  <MolWeight> (1,259)
388.8878

>  <Cat> (1,259)
S5940

>  <Name> (1,259)
Bepotastine

>  <Synonyms> (1,259)
N/A

>  <Target> (1,259)
Histamine Receptor

>  <Form> (1,259)
Free Base

>  <CAS> (1,259)
125602-71-3

>  <URL> (1,259)
http://www.selleck.cn/products/bepotastine.html

$$$$

csChFnd80/10232009592D

 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> (1,260)
5314

>  <Formula> (1,260)
C12H19Cl2NO

>  <MolWeight> (1,260)
264.19136

>  <Cat> (1,260)
S6407

>  <Name> (1,260)
Tulobuterol hydrochloride

>  <Synonyms> (1,260)
N/A

>  <Target> (1,260)
Adrenergic Receptor

>  <Form> (1,260)
hydrochloride

>  <CAS> (1,260)
56776-01-3

>  <URL> (1,260)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/10232009592D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8774    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    2.0999    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
  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  2  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> (1,261)
5316

>  <Formula> (1,261)
C18H27NO3

>  <MolWeight> (1,261)
305.41188

>  <Cat> (1,261)
S6409

>  <Name> (1,261)
Zucapsaicin

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
TRPV

>  <Form> (1,261)
Free Base

>  <CAS> (1,261)
25775-90-0

>  <URL> (1,261)
http://www.selleck.cn/products/zucapsaicin.html

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442-52-4

>  <URL> (1,262)
http://www.selleck.cn/products/clemizole.html

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Free Base

>  <CAS> (1,263)
603148-36-3

>  <URL> (1,263)
http://www.selleck.cn/products/azeliragon.html

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1094873-14-9

>  <URL> (1,264)
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0.5H2O
M  END
>  <Mol_ID> (1,266)
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S6432

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Cevimeline

>  <Synonyms> (1,266)
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>  <Target> (1,266)
AChR

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Free Base

>  <CAS> (1,266)
 107233-08-9

>  <URL> (1,266)
http://www.selleck.cn/products/.html

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csChFnd80/10232009592D

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5339

>  <Formula> (1,267)
C20H22N2S

>  <MolWeight> (1,267)
322.46708

>  <Cat> (1,267)
S6435

>  <Name> (1,267)
Mequitazine

>  <Synonyms> (1,267)
LM-209

>  <Target> (1,267)
Histamine Receptor

>  <Form> (1,267)
Free Base

>  <CAS> (1,267)
29216-28-2

>  <URL> (1,267)
http://www.selleck.cn/products/mequitazine.html

$$$$

csChFnd80/10232009592D

 22 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,268)
5349

>  <Formula> (1,268)
C18H22N2O2

>  <MolWeight> (1,268)
298.37948

>  <Cat> (1,268)
S6447

>  <Name> (1,268)
Carazolol

>  <Synonyms> (1,268)
N/A

>  <Target> (1,268)
Adrenergic Receptor

>  <Form> (1,268)
Free Base

>  <CAS> (1,268)
57775-29-8

>  <URL> (1,268)
http://www.selleck.cn/products/carazolol.html

$$$$

csChFnd80/10232009592D

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5357

>  <Formula> (1,269)
C24H30ClN3O7

>  <MolWeight> (1,269)
507.9639

>  <Cat> (1,269)
S6455

>  <Name> (1,269)
Clebopride (malate)

>  <Synonyms> (1,269)
N/A

>  <Target> (1,269)
Dopamine Receptor

>  <Form> (1,269)
malate

>  <CAS> (1,269)
57645-91-7

>  <URL> (1,269)
http://www.selleck.cn/products/clebopride.html

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csChFnd80/10232009592D

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5359

>  <Formula> (1,270)
C19H19FO4

>  <MolWeight> (1,270)
330.3501632

>  <Cat> (1,270)
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>  <Name> (1,270)
Flurbiprofen Axetil

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
COX

>  <Form> (1,270)
Free Base

>  <CAS> (1,270)
91503-79-6

>  <URL> (1,270)
http://www.selleck.cn/products/flurbiprofen-axetil.html

$$$$

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M  END
>  <Mol_ID> (1,271)
5363

>  <Formula> (1,271)
C12H15N3O5S

>  <MolWeight> (1,271)
313.3296

>  <Cat> (1,271)
S6462

>  <Name> (1,271)
Amezinium (methylsulfate)

>  <Synonyms> (1,271)
N/A

>  <Target> (1,271)
MAO

>  <Form> (1,271)
methylsulfate

>  <CAS> (1,271)
30578-37-1

>  <URL> (1,271)
http://www.selleck.cn/products/amezinium.html

$$$$

csChFnd80/10232009592D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,272)
5368

>  <Formula> (1,272)
C16H22N4O

>  <MolWeight> (1,272)
286.37208

>  <Cat> (1,272)
S6469

>  <Name> (1,272)
Thonzylamine

>  <Synonyms> (1,272)
Neohetramine

>  <Target> (1,272)
Histamine Receptor

>  <Form> (1,272)
Free Base

>  <CAS> (1,272)
91-85-0

>  <URL> (1,272)
http://www.selleck.cn/products/thonzylamine.html

$$$$

csChFnd80/10232009592D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,273)
5369

>  <Formula> (1,273)
C22H17Cl2F6N3O3

>  <MolWeight> (1,273)
556.2850992

>  <Cat> (1,273)
S6470

>  <Name> (1,273)
Fluralaner

>  <Synonyms> (1,273)
A1443, AH252723

>  <Target> (1,273)
Others

>  <Form> (1,273)
Free Base

>  <CAS> (1,273)
864731-61-3

>  <URL> (1,273)
http://www.selleck.cn/products/fluralaner.html

$$$$

csChFnd80/10232009592D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,274)
5372

>  <Formula> (1,274)
C26H41Br2NO4

>  <MolWeight> (1,274)
591.41604

>  <Cat> (1,274)
S6473

>  <Name> (1,274)
Pinaverium bromide

>  <Synonyms> (1,274)
icosapentaenoic acid

>  <Target> (1,274)
Calcium Channel

>  <Form> (1,274)
bromide

>  <CAS> (1,274)
53251-94-8

>  <URL> (1,274)
http://www.selleck.cn/products/pinaverium-bromide.html

$$$$

csChFnd80/10232009592D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,275)
5375

>  <Formula> (1,275)
C20H22Cl2N2O4

>  <MolWeight> (1,275)
425.30568

>  <Cat> (1,275)
S6478

>  <Name> (1,275)
Fipexide hydrochloride

>  <Synonyms> (1,275)
N/A

>  <Target> (1,275)
Others

>  <Form> (1,275)
hydrochloride

>  <CAS> (1,275)
34161-24-5

>  <URL> (1,275)
http://www.selleck.cn/products/fipexide-hydrochloride.html

$$$$

csChFnd80/10232009592D

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 17 13  1  0  0  0  0
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  7 19  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,276)
5392

>  <Formula> (1,276)
C32H31N3O5S

>  <MolWeight> (1,276)
569.67064

>  <Cat> (1,276)
S8788

>  <Name> (1,276)
CH7057288

>  <Synonyms> (1,276)
N/A

>  <Target> (1,276)
Trk receptor

>  <Form> (1,276)
Free Base

>  <CAS> (1,276)
2095616-82-1

>  <URL> (1,276)
http://www.selleck.cn/products/ch7057288.html

$$$$

csChFnd80/10232009592D

 44 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,277)
6651

>  <Formula> (1,277)
C30H48N2O12

>  <MolWeight> (1,277)
628.70832

>  <Cat> (1,277)
S3153

>  <Name> (1,277)
levalbuterol tartrate

>  <Synonyms> (1,277)
N/A

>  <Target> (1,277)
Adrenergic Receptor

>  <Form> (1,277)
tartrate

>  <CAS> (1,277)
661464-94-4

>  <URL> (1,277)
http://www.selleck.cn/products/levalbuterol-hydrochloride.html

$$$$

csChFnd80/10232009592D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,278)
6653

>  <Formula> (1,278)
C17H26ClNO3

>  <MolWeight> (1,278)
327.84624

>  <Cat> (1,278)
S5921

>  <Name> (1,278)
Cyclopentolate Hydrochloride

>  <Synonyms> (1,278)
N/A

>  <Target> (1,278)
AChR

>  <Form> (1,278)
Hydrochloride

>  <CAS> (1,278)
5870-29-1

>  <URL> (1,278)
http://www.selleck.cn/products/cyclopentolate-hydrochloride.html

$$$$

csChFnd80/10232009592D

 37 41  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,279)
6655

>  <Formula> (1,279)
C26H21F3N4O4

>  <MolWeight> (1,279)
510.4645496

>  <Cat> (1,279)
S6412

>  <Name> (1,279)
Altiratinib

>  <Synonyms> (1,279)
DCC-2701

>  <Target> (1,279)
Trk receptor

>  <Form> (1,279)
free base

>  <CAS> (1,279)
1345847-93-9

>  <URL> (1,279)
http://www.selleck.cn/products/altiratinib.html

$$$$

csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,280)
6657

>  <Formula> (1,280)
C27H29F3O6S

>  <MolWeight> (1,280)
538.5757696

>  <Cat> (1,280)
S6487

>  <Name> (1,280)
fluticasone furoate

>  <Synonyms> (1,280)
GW685698

>  <Target> (1,280)
Adrenergic Receptor

>  <Form> (1,280)
free base

>  <CAS> (1,280)
397864-44-7

>  <URL> (1,280)
http://www.selleck.cn/products/fluticasone-furoate.html

$$$$

csChFnd80/10232009592D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,281)
6670

>  <Formula> (1,281)
C22H19ClN2O6S

>  <MolWeight> (1,281)
474.91406

>  <Cat> (1,281)
S6503

>  <Name> (1,281)
LX2343

>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
BACE

>  <Form> (1,281)
free base

>  <CAS> (1,281)
333745-53-2

>  <URL> (1,281)
http://www.selleck.cn/products/lx2343.html

$$$$

csChFnd80/10232009592D

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>  <Mol_ID> (1,282)
6673

>  <Formula> (1,282)
C24H28ClN2O7PS

>  <MolWeight> (1,282)
554.980081

>  <Cat> (1,282)
S6507

>  <Name> (1,282)
KN-92 phosphate

>  <Synonyms> (1,282)
N/A

>  <Target> (1,282)
Others

>  <Form> (1,282)
phosphate

>  <CAS> (1,282)
1135280-28-2

>  <URL> (1,282)
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155798-08-6

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1028327-66-3

>  <URL> (1,284)
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878.234404

>  <Cat> (1,286)
S6592

>  <Name> (1,286)
Diquafosol Tetrasodium

>  <Synonyms> (1,286)
INS-365

>  <Target> (1,286)
P2 Receptor

>  <Form> (1,286)
Tetrasodium

>  <CAS> (1,286)
211427-08-6

>  <URL> (1,286)
http://www.selleck.cn/products/diquafosol-tetrasodium.html

$$$$

csChFnd80/10232009592D

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   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
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    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
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    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
   18.1865    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
   19.3990    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   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
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 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
 18 23  2  0  0  0  0
 17 18  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  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
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 27 30  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,287)
6726

>  <Formula> (1,287)
C24H23N3O5

>  <MolWeight> (1,287)
433.45652

>  <Cat> (1,287)
S6609

>  <Name> (1,287)
JZL195

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
FAAH

>  <Form> (1,287)
free base

>  <CAS> (1,287)
1210004-12-8

>  <URL> (1,287)
http://www.selleck.cn/products/jzl195.html

$$$$

csChFnd80/10232009592D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8625    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8625    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9205    4.0100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9205    1.2149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1329    0.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6180    2.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229    0.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    4.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    4.1026    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4040    5.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0513    5.6760    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3498    6.8859    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  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
  3 11  2  0  0  0  0
  3 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,288)
6728

>  <Formula> (1,288)
C14H16ClN3O4S2

>  <MolWeight> (1,288)
389.87754

>  <Cat> (1,288)
S6611

>  <Name> (1,288)
Cyclothiazide

>  <Synonyms> (1,288)
N/A

>  <Target> (1,288)
GABA Receptor

>  <Form> (1,288)
free base

>  <CAS> (1,288)
2259-96-3

>  <URL> (1,288)
http://www.selleck.cn/products/cyclothiazide.html

$$$$

csChFnd80/10232009592D

 10  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
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    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
    0.0000    1.2124    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
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    2.2952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    2.2952    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
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,289)
6729

>  <Formula> (1,289)
C5H11Cl2N3

>  <MolWeight> (1,289)
184.06694

>  <Cat> (1,289)
S6612

>  <Name> (1,289)
2-(3-Pyrazolyl)ethanamine Dihydrochloride

>  <Synonyms> (1,289)
Ametazole Dihydrochloride, 2-(3-Pyrazolyl)ethanamine Dihydrochloride

>  <Target> (1,289)
Histamine Receptor

>  <Form> (1,289)
Dihydrochloride

>  <CAS> (1,289)
138-92-1

>  <URL> (1,289)
http://www.selleck.cn/products/betazole-dihydrochloride.html

$$$$

csChFnd80/10232009592D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8619    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    2.8213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2867    2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    4.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.0214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7115    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4677    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9078    3.9970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4434    8.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6497    9.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8682    8.4639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0744    9.1746    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
  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  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
M  END
>  <Mol_ID> (1,290)
6753

>  <Formula> (1,290)
C21H24F3N3S

>  <MolWeight> (1,290)
407.4955696

>  <Cat> (1,290)
S5856

>  <Name> (1,290)
Trifluoperazine

>  <Synonyms> (1,290)
NSC-17474, RP-7623, SKF-5019

>  <Target> (1,290)
Dopamine Receptor

>  <Form> (1,290)
Free Base

>  <CAS> (1,290)
117-89-5

>  <URL> (1,290)
http://www.selleck.cn/products/trifluoperazine.html

$$$$

csChFnd80/10232009592D

 62 65  0  0  0  0  0  0  0  0999 V2000
   17.6928    7.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9052    6.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1176    7.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3301    6.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5425    7.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7550    6.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9052    5.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5425    8.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.3931    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413   10.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827   10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578   10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   10.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115   11.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322   11.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    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> (1,291)
6755

>  <Formula> (1,291)
C42H42F6N6O8

>  <MolWeight> (1,291)
872.8086992

>  <Cat> (1,291)
S6489

>  <Name> (1,291)
Lasmiditan succinate

>  <Synonyms> (1,291)
COL-144, LY573144

>  <Target> (1,291)
5-HT Receptor

>  <Form> (1,291)
Free Base

>  <CAS> (1,291)
439239-92-6

>  <URL> (1,291)
http://www.selleck.cn/products/lasmiditan-succinate.html

$$$$

csChFnd80/10232009592D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,292)
6772

>  <Formula> (1,292)
C15H11BrN2S

>  <MolWeight> (1,292)
331.23024

>  <Cat> (1,292)
S6579

>  <Name> (1,292)
RCGD423

>  <Synonyms> (1,292)
N/A

>  <Target> (1,292)
P-gp

>  <Form> (1,292)
Free Base

>  <CAS> (1,292)
108237-91-8

>  <URL> (1,292)
http://www.selleck.cn/products/rcgd423.html

$$$$

csChFnd80/10232009592D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,293)
6775

>  <Formula> (1,293)
C9H11Cl3N4

>  <MolWeight> (1,293)
281.56944

>  <Cat> (1,293)
S6583

>  <Name> (1,293)
Apraclonidine HCl

>  <Synonyms> (1,293)
Iopidine HCl

>  <Target> (1,293)
Adrenergic Receptor

>  <Form> (1,293)
Hydrochloride

>  <CAS> (1,293)
73218-79-8

>  <URL> (1,293)
http://www.selleck.cn/products/apraclonidine-hcl.html

$$$$

csChFnd80/10232009592D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,294)
6782

>  <Formula> (1,294)
C15H14BrNOS

>  <MolWeight> (1,294)
336.24676

>  <Cat> (1,294)
S6602

>  <Name> (1,294)
TB5

>  <Synonyms> (1,294)
N/A

>  <Target> (1,294)
MAO

>  <Form> (1,294)
Free Base

>  <CAS> (1,294)
948841-07-4

>  <URL> (1,294)
http://www.selleck.cn/products/tb5.html

$$$$

csChFnd80/10232009592D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,295)
6786

>  <Formula> (1,295)
C22H21BrCl2N6O

>  <MolWeight> (1,295)
536.25174

>  <Cat> (1,295)
S6619

>  <Name> (1,295)
ABT 702 dihydrochloride

>  <Synonyms> (1,295)
N/A

>  <Target> (1,295)
Adenosine Receptor

>  <Form> (1,295)
Dihydrochloride

>  <CAS> (1,295)
1188890-28-9

>  <URL> (1,295)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

$$$$

csChFnd80/10232009592D

 34 37  0  0  0  0  0  0  0  0999 V2000
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1416799-28-4

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6820

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C24H20ClN5O3

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461.9003

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S6726

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MK1064

>  <Synonyms> (1,300)
N/A

>  <Target> (1,300)
Others

>  <Form> (1,300)
Free Base

>  <CAS> (1,300)
1207253-08-4

>  <URL> (1,300)
http://www.selleck.cn/products/mk1064.html

$$$$

csChFnd80/10232009592D

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6826

>  <Formula> (1,301)
C20H25NO6S

>  <MolWeight> (1,301)
407.4806

>  <Cat> (1,301)
S6733

>  <Name> (1,301)
Edonerpic maleate

>  <Synonyms> (1,301)
T-817 maleate

>  <Target> (1,301)
Beta Amyloid

>  <Form> (1,301)
Free Base

>  <CAS> (1,301)
519187-97-4

>  <URL> (1,301)
http://www.selleck.cn/products/edonerpic-maleate.html

$$$$

csChFnd80/10232009592D

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6828

>  <Formula> (1,302)
C27H27Cl2N5O3S

>  <MolWeight> (1,302)
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>  <Cat> (1,302)
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>  <Synonyms> (1,302)
N/A

>  <Target> (1,302)
Cannabinoid Receptor

>  <Form> (1,302)
Free Base

>  <CAS> (1,302)
1392116-14-1

>  <URL> (1,302)
http://www.selleck.cn/products/id-5037.html

$$$$

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>  <Formula> (1,303)
C21H24FN5O5S

>  <MolWeight> (1,303)
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>  <Cat> (1,303)
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>  <Name> (1,303)
APD668

>  <Synonyms> (1,303)
JNJ28630368

>  <Target> (1,303)
GPR

>  <Form> (1,303)
Free Base

>  <CAS> (1,303)
832714-46-2

>  <URL> (1,303)
http://www.selleck.cn/products/apd668.html

$$$$

csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,304)
6845

>  <Formula> (1,304)
C30H32ClFN2O

>  <MolWeight> (1,304)
491.0392832

>  <Cat> (1,304)
S6756

>  <Name> (1,304)
Siramesine HCl

>  <Synonyms> (1,304)
Lu 28-179 HCl

>  <Target> (1,304)
Others

>  <Form> (1,304)
Hydrochloride

>  <CAS> (1,304)
224177-60-0

>  <URL> (1,304)
http://www.selleck.cn/products/siramesine-hcl.html

$$$$

csChFnd80/10232009592D

 40 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,305)
6869

>  <Formula> (1,305)
C29H34FN5O5

>  <MolWeight> (1,305)
551.6091632

>  <Cat> (1,305)
S8901

>  <Name> (1,305)
DS-6051b

>  <Synonyms> (1,305)
N/A

>  <Target> (1,305)
ROS

>  <Form> (1,305)
Free Base

>  <CAS> (1,305)
1505515-69-4

>  <URL> (1,305)
http://www.selleck.cn/products/ds-6051b.html

$$$$

csChFnd80/10232009592D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,306)
6872

>  <Formula> (1,306)
C22H23F3N4

>  <MolWeight> (1,306)
400.4400296

>  <Cat> (1,306)
S6618

>  <Name> (1,306)
JNJ-42153605

>  <Synonyms> (1,306)
N/A

>  <Target> (1,306)
GluR

>  <Form> (1,306)
Free Base

>  <CAS> (1,306)
1254977-87-1

>  <URL> (1,306)
http://www.selleck.cn/products/jnj-42153605.html

$$$$

csChFnd80/10232009592D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,307)
6873

>  <Formula> (1,307)
C12H19NO2

>  <MolWeight> (1,307)
209.28476

>  <Cat> (1,307)
S6632

>  <Name> (1,307)
Mirogabalin (DS-5565)

>  <Synonyms> (1,307)
N/A

>  <Target> (1,307)
Others

>  <Form> (1,307)
Free Base

>  <CAS> (1,307)
1138245-13-2

>  <URL> (1,307)
http://www.selleck.cn/products/mirogabalin-ds-5565.html

$$$$

csChFnd80/10232009592D

 26 29  0  0  0  0  0  0  0  0999 V2000
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C21H22ClN3O

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SAR7334

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N/A

>  <Target> (1,308)
TRP Channel

>  <Form> (1,308)
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>  <CAS> (1,308)
1333210-07-3

>  <URL> (1,308)
http://www.selleck.cn/products/sar7334.html

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csChFnd80/10232009592D

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>  <Mol_ID> (1,309)
6898

>  <Formula> (1,309)
C14H16BNO

>  <MolWeight> (1,309)
225.09394

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S6657

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2-Aminoethyl Diphenylborinate

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
TRP Channel

>  <Form> (1,309)
Free Base

>  <CAS> (1,309)
524-95-8

>  <URL> (1,309)
http://www.selleck.cn/products/2-aminoethyl-diphenylborinate.html

$$$$

csChFnd80/10232009592D

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6900

>  <Formula> (1,310)
C28H28F2N6O3

>  <MolWeight> (1,310)
534.5571264

>  <Cat> (1,310)
S6659

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BMS-927711

>  <Synonyms> (1,310)
BHV-3000

>  <Target> (1,310)
CGRP Receptor

>  <Form> (1,310)
Free Base

>  <CAS> (1,310)
1289023-67-1

>  <URL> (1,310)
http://www.selleck.cn/products/bms-927711.html

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csChFnd80/10232009592D

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>  <Mol_ID> (1,311)
6911

>  <Formula> (1,311)
C13H9NOSe

>  <MolWeight> (1,311)
274.17666

>  <Cat> (1,311)
S6676

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Ebselen

>  <Synonyms> (1,311)
DR 3305,SPI-1005,PZ-51

>  <Target> (1,311)
Anti-infection

>  <Form> (1,311)
Free Base

>  <CAS> (1,311)
60940-34-3

>  <URL> (1,311)
http://www.selleck.cn/products/ebselen.html

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M  END
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C42H72O13

>  <MolWeight> (1,312)
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>  <Cat> (1,312)
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>  <Name> (1,312)
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>  <Synonyms> (1,312)
N/A

>  <Target> (1,312)
Others

>  <Form> (1,312)
Free Base

>  <CAS> (1,312)
52286-74-5

>  <URL> (1,312)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

$$$$

csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,313)
6934

>  <Formula> (1,313)
C45H73NO15

>  <MolWeight> (1,313)
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>  <Cat> (1,313)
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>  <Name> (1,313)
Solamargine

>  <Synonyms> (1,313)
N/A

>  <Target> (1,313)
P-gp

>  <Form> (1,313)
Free Base

>  <CAS> (1,313)
20311-51-7

>  <URL> (1,313)
http://www.selleck.cn/products/solamargine.html

$$$$

csChFnd80/10232009592D

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480-36-4

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C17H15NO3

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S2272

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Indoprofen

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N/A

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PDK

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Free Base

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31842-01-0

>  <URL> (1,315)
http://www.selleck.cn/products/indoprofen.html

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6944

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C15H13N3O2S

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299.34762

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S2418

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Beta Amyloid

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Free Base

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26130-02-9

>  <URL> (1,316)
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csChFnd80/10232009592D

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S2419

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Befol, LIS 630

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MAO

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Free Base

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87940-60-1

>  <URL> (1,317)
http://www.selleck.cn/products/eprobemide.html

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M  END
>  <Mol_ID> (1,320)
6953

>  <Formula> (1,320)
C25H24N2O6

>  <MolWeight> (1,320)
448.46786

>  <Cat> (1,320)
S2436

>  <Name> (1,320)
Pranidipine

>  <Synonyms> (1,320)
Acalas, OPC 13340

>  <Target> (1,320)
Calcium Channel

>  <Form> (1,320)
Free Base

>  <CAS> (1,320)
99522-79-9

>  <URL> (1,320)
http://www.selleck.cn/products/pranidipine.html

$$$$

csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,321)
6956

>  <Formula> (1,321)
C4H3F7O

>  <MolWeight> (1,321)
200.0548424

>  <Cat> (1,321)
S2464

>  <Name> (1,321)
Sevoflurane

>  <Synonyms> (1,321)
Fluoromethyl

>  <Target> (1,321)
5-HT Receptor

>  <Form> (1,321)
Free Base

>  <CAS> (1,321)
28523-86-6

>  <URL> (1,321)
http://www.selleck.cn/products/sevoflurane.html

$$$$

csChFnd80/10232009592D

 22 25  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,322)
6962

>  <Formula> (1,322)
C18H20N4

>  <MolWeight> (1,322)
292.3782

>  <Cat> (1,322)
S2644

>  <Name> (1,322)
Lerisetron

>  <Synonyms> (1,322)
F 0930, F 0930RS

>  <Target> (1,322)
5-HT Receptor

>  <Form> (1,322)
Free Base

>  <CAS> (1,322)
143257-98-1

>  <URL> (1,322)
http://www.selleck.cn/products/lerisetron.html

$$$$

csChFnd80/10232009592D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,323)
6963

>  <Formula> (1,323)
C12H11N3O

>  <MolWeight> (1,323)
213.23524

>  <Cat> (1,323)
S2645

>  <Name> (1,323)
SIB 1757

>  <Synonyms> (1,323)
N/A

>  <Target> (1,323)
GluR

>  <Form> (1,323)
Free Base

>  <CAS> (1,323)
31993-01-8

>  <URL> (1,323)
http://www.selleck.cn/products/sib-1757.html

$$$$

csChFnd80/10232009592D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,324)
6971

>  <Formula> (1,324)
C8H11N5

>  <MolWeight> (1,324)
177.20644

>  <Cat> (1,324)
S2578

>  <Name> (1,324)
1-Phenylbiguanide

>  <Synonyms> (1,324)
Phenylbiguanide, PBG, N-Phenylbiguanide

>  <Target> (1,324)
5-HT Receptor

>  <Form> (1,324)
Free Base

>  <CAS> (1,324)
102-02-3

>  <URL> (1,324)
http://www.selleckchem.com/products/1-phenylbiguanide.html

$$$$

csChFnd80/10232009592D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,325)
6974

>  <Formula> (1,325)
C15H13F2NO4S

>  <MolWeight> (1,325)
341.3298264

>  <Cat> (1,325)
S2595

>  <Name> (1,325)
FK-3311

>  <Synonyms> (1,325)
COX-2 Inhibitor V

>  <Target> (1,325)
COX

>  <Form> (1,325)
Free Base

>  <CAS> (1,325)
116686-15-8

>  <URL> (1,325)
http://www.selleckchem.com/products/fk-3311.html

$$$$

csChFnd80/10232009592D

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csChFnd80/10232009592D

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1160247-92-6

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csChFnd80/10232009592D

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170569-88-7

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COX

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188817-13-2

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http://www.selleckchem.com/products/sc-560.html

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S6780

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N-(5-Aminopyridin-2-yl)-4-(trifluoromethyl)benzamide

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COX

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1011244-68-0

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139298-40-1

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M  END
>  <Mol_ID> (1,335)
7022

>  <Formula> (1,335)
C14H17NO3

>  <MolWeight> (1,335)
247.28968

>  <Cat> (1,335)
S6804

>  <Name> (1,335)
CX546

>  <Synonyms> (1,335)
N/A

>  <Target> (1,335)
GluR

>  <Form> (1,335)
Free Base

>  <CAS> (1,335)
215923-54-9

>  <URL> (1,335)
http://www.selleckchem.com/products/cx546.html

$$$$

csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,336)
7053

>  <Formula> (1,336)
C11H13NO3

>  <MolWeight> (1,336)
207.22582

>  <Cat> (1,336)
S0160

>  <Name> (1,336)
Toloxatone

>  <Synonyms> (1,336)
Humoryl, Perenum, Umoril, ÍÐÂåÉ³Íª

>  <Target> (1,336)
MAO

>  <Form> (1,336)
Free Base

>  <CAS> (1,336)
29218-27-7

>  <URL> (1,336)
http://www.selleckchem.com/products/md69276.html

$$$$

csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,337)
7056

>  <Formula> (1,337)
C13H15Cl2NO

>  <MolWeight> (1,337)
272.1703

>  <Cat> (1,337)
S0222

>  <Name> (1,337)
Lvguidingan

>  <Synonyms> (1,337)
Anticonvulsant 7903, 3,4-dichlorophenyl propenylisobutylamide, ÂÈ¹ð¶¡°·

>  <Target> (1,337)
5-HT Receptor

>  <Form> (1,337)
Free Base

>  <CAS> (1,337)
82351-05-1

>  <URL> (1,337)
http://www.selleckchem.com/products/lvguidingan.html

$$$$

csChFnd80/10232009592D

 22 23  0  0  0  0  0  0  0  0999 V2000
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  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,338)
7061

>  <Formula> (1,338)
C19H24ClNO

>  <MolWeight> (1,338)
317.85296

>  <Cat> (1,338)
S0295

>  <Name> (1,338)
Anavex 2-73

>  <Synonyms> (1,338)
Blarcamesine hydrochloride, AVex-73 hydrochloride, AE-37 hydrochloride

>  <Target> (1,338)
Sigma Receptor

>  <Form> (1,338)
Hydrochloride

>  <CAS> (1,338)
195615-84-0

>  <URL> (1,338)
http://www.selleckchem.com/products/anavex-2-73.html

$$$$

csChFnd80/10232009592D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,339)
7078

>  <Formula> (1,339)
C23H24FN3O2

>  <MolWeight> (1,339)
393.4539632

>  <Cat> (1,339)
S0779

>  <Name> (1,339)
Pirenperone

>  <Synonyms> (1,339)
R-47456, R-50656

>  <Target> (1,339)
5-HT Receptor

>  <Form> (1,339)
Free Base

>  <CAS> (1,339)
75444-65-4

>  <URL> (1,339)
http://www.selleckchem.com/products/pirenperone.html

$$$$

csChFnd80/10232009592D

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156897-06-2

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143797-63-1

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1226895-20-0

>  <URL> (1,342)
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892711-75-0

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393514-24-4

>  <URL> (1,344)
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M  END
>  <Mol_ID> (1,345)
7112

>  <Formula> (1,345)
C28H30N2O6S

>  <MolWeight> (1,345)
522.6126

>  <Cat> (1,345)
S8017

>  <Name> (1,345)
WIN 55, 212-2 mesylate

>  <Synonyms> (1,345)
(R)-(+)-WIN 55212

>  <Target> (1,345)
Cannabinoid Receptor

>  <Form> (1,345)
Mesylate

>  <CAS> (1,345)
131543-23-2

>  <URL> (1,345)
http://www.selleckchem.com/products/win-55-212-2-mesylate.html

$$$$

csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,346)
7120

>  <Formula> (1,346)
C20H22N2O5S

>  <MolWeight> (1,346)
402.46408

>  <Cat> (1,346)
S0016

>  <Name> (1,346)
SN-6

>  <Target> (1,346)
Calcium Channel

>  <Form> (1,346)
free base

>  <CAS> (1,346)
415697-08-4

>  <URL> (1,346)
http://www.selleckchem.com/products/sn-6.html

$$$$

csChFnd80/10232009592D

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M  END
>  <Mol_ID> (1,347)
7134

>  <Formula> (1,347)
C14H20ClNO2

>  <MolWeight> (1,347)
269.7671

>  <Cat> (1,347)
S0116

>  <Name> (1,347)
Piperoxan hydrochloride

>  <Target> (1,347)
Adrenergic Receptor

>  <Form> (1,347)
hydrochloride

>  <CAS> (1,347)
135-87-5

>  <URL> (1,347)
http://www.selleckchem.com/products/piperoxan-hydrochloride.html

$$$$

csChFnd80/10232009592D

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>  <Mol_ID> (1,348)
7140

>  <Formula> (1,348)
C26H26N2O2

>  <MolWeight> (1,348)
398.49684

>  <Cat> (1,348)
S0174

>  <Name> (1,348)
TRPM8 antagonist 2

>  <Target> (1,348)
TRP Channel

>  <Form> (1,348)
free base

>  <CAS> (1,348)
259674-19-6

>  <URL> (1,348)
http://www.selleckchem.com/products/trpm8-antagonist-2.html

$$$$

csChFnd80/10232009592D

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>  <Mol_ID> (1,349)
7145

>  <Formula> (1,349)
C13H20Cl4N2

>  <MolWeight> (1,349)
346.1233

>  <Cat> (1,349)
S0191

>  <Name> (1,349)
BD1063 2HCL

>  <Target> (1,349)
Sigma Receptor

>  <Form> (1,349)
2HCL

>  <CAS> (1,349)
206996-13-6

>  <URL> (1,349)
http://www.selleckchem.com/products/bd1063-2hcl.html

$$$$

csChFnd80/10232009592D

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139667-74-6

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  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
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  2  7  1  0  0  0  0
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  3 12  1  0  0  0  0
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  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
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 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,355)
7172

>  <Formula> (1,355)
C17H18N4

>  <MolWeight> (1,355)
278.35162

>  <Cat> (1,355)
S0457

>  <Name> (1,355)
DREADD agonist 21

>  <Target> (1,355)
AChR

>  <Form> (1,355)
free base

>  <CAS> (1,355)
56296-18-5

>  <URL> (1,355)
http://www.selleckchem.com/products/dreadd-agonist-21.html

$$$$

csChFnd80/10232009592D

 21 22  0  0  0  0  0  0  0  0999 V2000
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   12.1244    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
  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
  7  8  1  0  0  0  0
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 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 11 20  1  0  0  0  0
  8 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,356)
7186

>  <Formula> (1,356)
C15H15Br2N3O

>  <MolWeight> (1,356)
413.1071

>  <Cat> (1,356)
S0758

>  <Name> (1,356)
BX430

>  <Target> (1,356)
P2 Receptor

>  <Form> (1,356)
free base

>  <CAS> (1,356)
688309-70-8

>  <URL> (1,356)
http://www.selleckchem.com/products/bx430.html

$$$$

csChFnd80/10232009592D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    4.8371    3.3124    0.0000 C   0  0  2  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  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,357)
7196

>  <Formula> (1,357)
C21H22O7

>  <MolWeight> (1,357)
386.39518

>  <Cat> (1,357)
S0924

>  <Name> (1,357)
Pteryxin

>  <Target> (1,357)
Others

>  <Form> (1,357)
free base

>  <CAS> (1,357)
13161-75-6

>  <URL> (1,357)
http://www.selleckchem.com/products/pteryxin.html

$$$$

csChFnd80/10232009592D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4049    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
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  3  4  1  0  0  0  0
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  1  6  1  1  0  0  0
M  END
>  <Mol_ID> (1,358)
7206

>  <Formula> (1,358)
C3H7NO2

>  <MolWeight> (1,358)
89.09318

>  <Cat> (1,358)
S3203

>  <Name> (1,358)
D-Alanine

>  <Target> (1,358)
NMDAR

>  <Form> (1,358)
free base

>  <CAS> (1,358)
338-69-2

>  <URL> (1,358)
http://www.selleckchem.com/products/d-alanine.html

$$$$

csChFnd80/10232009592D

 38 40  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 35  1  1  0  0  0
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  9  4  1  6  0  0  0
M  END
>  <Mol_ID> (1,359)
7213

>  <Formula> (1,359)
C15H22N2Na2O17P2

>  <MolWeight> (1,359)
610.265442

>  <Cat> (1,359)
S3216

>  <Name> (1,359)
Uridine 5'-diphosphoglucose disodium salt

>  <Target> (1,359)
P2 Receptor

>  <Form> (1,359)
disodium

>  <CAS> (1,359)
28053-08-9

>  <URL> (1,359)
http://www.selleckchem.com/products/uridine-5-diphosphoglucose-disodium-salt.html

$$$$

csChFnd80/10232009592D

 60 64  0  0  0  0  0  0  0  0999 V2000
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P2 Receptor

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free base

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6104-58-1

>  <URL> (1,360)
http://www.selleckchem.com/products/brilliant-blue-g.html

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csChFnd80/10232009592D

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7223

>  <Formula> (1,361)
C16H24NO5+

>  <MolWeight> (1,361)
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>  <Cat> (1,361)
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>  <CAS> (1,361)
18696-26-9

>  <URL> (1,361)
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csChFnd80/10232009592D

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>  <Formula> (1,362)
C14H14O4

>  <MolWeight> (1,362)
246.25856

>  <Cat> (1,362)
S3245

>  <Name> (1,362)
Nodakenetin

>  <Target> (1,362)
Carbohydrate Metabol

>  <Form> (1,362)
free base

>  <CAS> (1,362)
495-32-9

>  <URL> (1,362)
http://www.selleckchem.com/products/nodakenetin.html

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97230-46-1

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520-12-7

>  <URL> (1,364)
http://www.selleckchem.com/products/pectolinarigenin.html

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csChFnd80/10232009592D

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Myrislignan

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free base

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171485-39-5

>  <URL> (1,365)
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csChFnd80/10232009592D

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13849-08-6

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 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
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 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
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 25 26  1  6  0  0  0
 23 27  1  6  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,368)
7273

>  <Formula> (1,368)
C17H24O11

>  <MolWeight> (1,368)
404.36586

>  <Cat> (1,368)
S3293

>  <Name> (1,368)
Gardenoside

>  <Target> (1,368)
Interleukins

>  <Form> (1,368)
free base

>  <CAS> (1,368)
24512-62-7

>  <URL> (1,368)
http://www.selleckchem.com/products/gardenoside.html

$$$$

csChFnd80/10232009592D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  8  9  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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 16 17  2  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,369)
7274

>  <Formula> (1,369)
C16H17NO3

>  <MolWeight> (1,369)
271.31108

>  <Cat> (1,369)
S3294

>  <Name> (1,369)
Demethyl-Coclaurine

>  <Target> (1,369)
Adrenergic Receptor

>  <Form> (1,369)
free base

>  <CAS> (1,369)
5843-65-2

>  <URL> (1,369)
http://www.selleckchem.com/products/demethyl-coclaurine.html

$$$$

csChFnd80/10232009592D

 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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  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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  9 10  1  0  0  0  0
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  2  9  2  0  0  0  0
  3 13  1  1  0  0  0
  7 13  1  1  0  0  0
 12 14  2  0  0  0  0
  5 15  1  0  0  0  0
  3 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,370)
7278

>  <Formula> (1,370)
C12H16N2O

>  <MolWeight> (1,370)
204.26824

>  <Cat> (1,370)
S3298

>  <Name> (1,370)
Caulophylline (N-Methylcytisine)

>  <Target> (1,370)
AChR

>  <Form> (1,370)
free base

>  <CAS> (1,370)
486-86-2 (63699-79-6, 207-643-8)

>  <URL> (1,370)
http://www.selleckchem.com/products/caulophylline-n-methylcytisine-.html

$$$$

csChFnd80/10232009592D

 24 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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 14 15  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,371)
7284

>  <Formula> (1,371)
C19H17NO4

>  <MolWeight> (1,371)
323.34258

>  <Cat> (1,371)
S3304

>  <Name> (1,371)
Stylopine (Trahydocoptisine)

>  <Target> (1,371)
NOS

>  <Form> (1,371)
free base

>  <CAS> (1,371)
4312-32-7

>  <URL> (1,371)
http://www.selleckchem.com/products/stylopine-trahydocoptisine-.html

$$$$

csChFnd80/10232009592D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,372)
7291

>  <Formula> (1,372)
C9H10N2O5

>  <MolWeight> (1,372)
226.1861

>  <Cat> (1,372)
S6345

>  <Name> (1,372)
3-Nitro-L-tyrosine

>  <Target> (1,372)
Adrenergic Receptor

>  <Form> (1,372)
free base

>  <CAS> (1,372)
621-44-3

>  <URL> (1,372)
http://www.selleckchem.com/products/3-nitro-l-tyrosine.html

$$$$

csChFnd80/10232009592D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,373)
7295

>  <Formula> (1,373)
C14H19N5O4S

>  <MolWeight> (1,373)
353.39676

>  <Cat> (1,373)
S6664

>  <Name> (1,373)
Gefapixant

>  <Target> (1,373)
P2 Receptor

>  <Form> (1,373)
free base

>  <CAS> (1,373)
1015787-98-0

>  <URL> (1,373)
http://www.selleckchem.com/products/gefapixant.html

$$$$

csChFnd80/10232009592D

 34 36  0  0  0  0  0  0  0  0999 V2000
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http://www.selleckchem.com/products/clozapine-n-oxide.html

$$$$

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C10H20O2

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GluR

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free base

>  <CAS> (1,379)
334-48-5

>  <URL> (1,379)
http://www.selleckchem.com/products/capric-acid.html

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>  <Target> (1,380)
Cysteine Protease

>  <Form> (1,380)
free base

>  <CAS> (1,380)
88191-84-8

>  <URL> (1,380)
http://www.selleckchem.com/products/mdl-28170.html

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>  <Formula> (1,381)
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>  <Cat> (1,381)
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>  <CAS> (1,381)
1429881-91-3

>  <URL> (1,381)
http://www.selleckchem.com/products/unc2025.html

$$$$
