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C31H33N5O4

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Nintedanib (BIBF 1120)

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Intedanib, Vargatef, Ofev

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FGFR,PDGFR,Src,VEGFR

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free base

>  <CAS> (1)
656247-17-5

>  <URL> (1)
http://selleckchem.com/products/BIBF1120.html

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untitled.cdx
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>  <Mol_ID> (2)
50

>  <Formula> (2)
C19H14Cl2N2O3S

>  <MolWeight> (2)
421.29706

>  <Cat> (2)
S1082

>  <Name> (2)
Vismodegib (GDC-0449)

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GDC-0449

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Hedgehog/Smoothened

>  <Form> (2)
free base

>  <CAS> (2)
879085-55-9

>  <URL> (2)
http://selleckchem.com/products/GDC-0449.html

$$$$
VX770.cdx
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>  <Mol_ID> (3)
87

>  <Formula> (3)
C24H28N2O3

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>  <Name> (3)
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CFTR

>  <Form> (3)
free base

>  <CAS> (3)
873054-44-5

>  <URL> (3)
http://selleckchem.com/products/VX-770.html

$$$$
Aniracetam.cdx
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161

>  <Formula> (4)
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Aniracetam

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RO 13-5057

>  <Target> (4)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (4)
free base

>  <CAS> (4)
72432-10-1

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

$$$$
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    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (5)
165

>  <Formula> (5)
C17H20N2O5S

>  <MolWeight> (5)
364.4161

>  <Cat> (5)
S1287

>  <Name> (5)
Bumetanide

>  <Synonyms> (5)
N/A

>  <Target> (5)
NKCC

>  <Form> (5)
free base

>  <CAS> (5)
28395-03-1

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

$$$$
Cilnidipine.cdx
csChFnd80/09242413542D

 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
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   10.8825    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (6)
169

>  <Formula> (6)
C27H28N2O7

>  <MolWeight> (6)
492.52042

>  <Cat> (6)
S1293

>  <Name> (6)
Cilnidipine (FRC-8653)

>  <Synonyms> (6)
FRC-8653

>  <Target> (6)
Calcium Channel

>  <Form> (6)
free base

>  <CAS> (6)
132203-70-4

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

$$$$
Diltiazem HCl.cdx
csChFnd80/09242413542D

 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> (7)
171

>  <Formula> (7)
C22H27ClN2O4S

>  <MolWeight> (7)
450.97878

>  <Cat> (7)
S1865

>  <Name> (7)
Diltiazem HCl

>  <Synonyms> (7)
RG 83606 HCl

>  <Target> (7)
Calcium Channel

>  <Form> (7)
Hydrochloride

>  <CAS> (7)
33286-22-5

>  <URL> (7)
http://selleckchem.com/products/Diltiazem-HCl(Tiazac).html

$$$$
Felodipine.cdx
csChFnd80/09242413542D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8371    2.1000    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
    6.0496    0.0000    0.0000 N   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  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    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
    9.6784    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    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
    7.2620    4.8951    0.0000 C   0  0  0  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
    6.0496    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0976    0.0000 O   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
    0.0000    2.0976    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
    3.4371    4.8951    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
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  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
  9 13  2  0  0  0  0
  6 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
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (8)
176

>  <Formula> (8)
C18H19Cl2NO4

>  <MolWeight> (8)
384.25376

>  <Cat> (8)
S1885

>  <Name> (8)
Felodipine

>  <Synonyms> (8)
CGH-869

>  <Target> (8)
Calcium Channel

>  <Form> (8)
free base

>  <CAS> (8)
72509-76-3

>  <URL> (8)
http://selleckchem.com/products/Felodipine(Plendil).html

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/09242413542D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7238    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    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  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
 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> (9)
179

>  <Formula> (9)
C18H28ClNO2

>  <MolWeight> (9)
325.87342

>  <Cat> (9)
S2041

>  <Name> (9)
Dyclonine HCl

>  <Synonyms> (9)
Dyclocaine HCl

>  <Target> (9)
Sodium Channel

>  <Form> (9)
Hydrochloride

>  <CAS> (9)
536-43-6

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

$$$$
Flumazenil.cdx
csChFnd80/09242413542D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  5  1  0  0  0  0
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 10 13  2  0  0  0  0
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  7 16  2  0  0  0  0
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 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> (10)
216

>  <Formula> (10)
C15H14FN3O3

>  <MolWeight> (10)
303.2883632

>  <Cat> (10)
S1332

>  <Name> (10)
Flumazenil (RO 15-1788)

>  <Synonyms> (10)
RO 15-1788

>  <Target> (10)
GABA Receptor

>  <Form> (10)
free base

>  <CAS> (10)
78755-81-4

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

$$$$
Flupirtine maleate.cdx
csChFnd80/09242413542D

 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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    1.2124    2.1073    0.0000 C   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
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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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   18.2359    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5882    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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
 12 13  1  0  0  0  0
 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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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  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> (11)
218

>  <Formula> (11)
C19H21FN4O6

>  <MolWeight> (11)
420.3916432

>  <Cat> (11)
S1334

>  <Name> (11)
Flupirtine maleate

>  <Synonyms> (11)
N/A

>  <Target> (11)
DNA/RNA Synthesis

>  <Form> (11)
Maleate

>  <CAS> (11)
75507-68-5

>  <URL> (11)
http://selleckchem.com/products/Flupirtine-maleate.html

$$$$
Glimepiride.cdx
csChFnd80/09242413542D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5902    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0066    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.0066    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6397    6.9927    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
  9 11  2  0  0  0  0
 12 10  1  1  0  0  0
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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
  7 19  2  0  0  0  0
  7 20  2  0  0  0  0
  2 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 21  1  0  0  0  0
 22 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 22  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (12)
222

>  <Formula> (12)
C24H34N4O5S

>  <MolWeight> (12)
490.61556

>  <Cat> (12)
S1344

>  <Name> (12)
Glimepiride

>  <Synonyms> (12)
HOE-490

>  <Target> (12)
Potassium Channel

>  <Form> (12)
free base

>  <CAS> (12)
93479-97-1

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

$$$$
Lansoprazole.cdx
csChFnd80/09242413542D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.1000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.7322    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1529    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9900    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (13)
224

>  <Formula> (13)
C16H14F3N3O2S

>  <MolWeight> (13)
369.3614696

>  <Cat> (13)
S1354

>  <Name> (13)
Lansoprazole

>  <Synonyms> (13)
A-65006, AG-1749

>  <Target> (13)
ATPase,Proton Pump

>  <Form> (13)
free base

>  <CAS> (13)
103577-45-3

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

$$$$
Levetiracetam.cdx
csChFnd80/09242413542D

 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
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    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
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  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (14)
225

>  <Formula> (14)
C8H14N2O2

>  <MolWeight> (14)
170.20896

>  <Cat> (14)
S1356

>  <Name> (14)
Levetiracetam (UCB-L059)

>  <Synonyms> (14)
UCB-L059, SIB-S1

>  <Target> (14)
AChR,Calcium Channel

>  <Form> (14)
free base

>  <CAS> (14)
102767-28-2

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

$$$$
Omeprazole.cdx
csChFnd80/09242413542D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3908    3.6289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (15)
243

>  <Formula> (15)
C17H19N3O3S

>  <MolWeight> (15)
345.41606

>  <Cat> (15)
S1389

>  <Name> (15)
Omeprazole

>  <Synonyms> (15)
N/A

>  <Target> (15)
ATPase,Autophagy,Proton Pump

>  <Form> (15)
free base

>  <CAS> (15)
73590-58-6

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

$$$$
Rocuronium bromide.cdx
csChFnd80/09242413542D

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    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 28 23  1  0  0  0  0
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 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> (16)
248

>  <Formula> (16)
C32H53BrN2O4

>  <MolWeight> (16)
609.67822

>  <Cat> (16)
S1397

>  <Name> (16)
Rocuronium Bromide

>  <Synonyms> (16)
ORG 9426

>  <Target> (16)
AChR

>  <Form> (16)
Bromide

>  <CAS> (16)
119302-91-9

>  <URL> (16)
http://selleckchem.com/products/Rocuronium-bromide.html

$$$$
Vecuronium Bromide.cdx
csChFnd80/09242413542D

 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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M  END
>  <Mol_ID> (17)
254

>  <Formula> (17)
C34H57BrN2O4

>  <MolWeight> (17)
637.73138

>  <Cat> (17)
S1405

>  <Name> (17)
Vecuronium Bromide

>  <Synonyms> (17)
ORG NC45

>  <Target> (17)
AChR

>  <Form> (17)
Bromide

>  <CAS> (17)
50700-72-6

>  <URL> (17)
http://selleckchem.com/products/Vecuronium-Bromide.html

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/09242413542D

 33 33  0  0  0  0  0  0  0  0999 V2000
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   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
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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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  2  7  1  0  0  0  0
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  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
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
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 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> (18)
261

>  <Formula> (18)
C24H35Cl2N3O4

>  <MolWeight> (18)
500.4584

>  <Cat> (18)
S1425

>  <Name> (18)
Ranolazine 2HCl

>  <Synonyms> (18)
RS-43285,RS 43285-193,Ranexa, renolazine,Ranolazine dihydrochloride

>  <Target> (18)
Calcium Channel

>  <Form> (18)
Dihydrochloride

>  <CAS> (18)
95635-56-6

>  <URL> (18)
http://selleckchem.com/products/Ranolazine-dihydrochloride.html

$$$$
Repaglinide.cdx
csChFnd80/09242413542D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  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
 10 12  2  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
 14 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 23  2  0  0  0  0
 23 18  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
 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (19)
262

>  <Formula> (19)
C27H36N2O4

>  <MolWeight> (19)
452.58574

>  <Cat> (19)
S1426

>  <Name> (19)
Repaglinide

>  <Synonyms> (19)
AG-EE 623 ZW

>  <Target> (19)
Potassium Channel

>  <Form> (19)
free base

>  <CAS> (19)
135062-02-1

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

$$$$
Topiramate.cdx
csChFnd80/09242413542D

 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
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    3.4240    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    0.0000    0.6547    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
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (20)
267

>  <Formula> (20)
C12H21NO8S

>  <MolWeight> (20)
339.36204

>  <Cat> (20)
S1438

>  <Name> (20)
Topiramate

>  <Synonyms> (20)
MCN 4853, RWJ 17021

>  <Target> (20)
Carbonic Anhydrase

>  <Form> (20)
free base

>  <CAS> (20)
97240-79-4

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

$$$$
Zonisamide.cdx
csChFnd80/09242413542D

 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
    5.4698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  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
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (21)
273

>  <Formula> (21)
C8H8N2O3S

>  <MolWeight> (21)
212.22572

>  <Cat> (21)
S1445

>  <Name> (21)
Zonisamide

>  <Synonyms> (21)
Zonegran,CI-912,AD 810

>  <Target> (21)
Sodium Channel

>  <Form> (21)
free base

>  <CAS> (21)
68291-97-4

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

$$$$
FCE28073.cdx
csChFnd80/09242413542D

 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
    6.0706    4.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    5.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    7.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   13.3537    7.3951    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
  2  3  1  0  0  0  0
  3  4  2  0  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  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
 17 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
 18 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (22)
288

>  <Formula> (22)
C18H23FN2O5S

>  <MolWeight> (22)
398.4490232

>  <Cat> (22)
S1472

>  <Name> (22)
Safinamide Mesylate

>  <Synonyms> (22)
PNU-151774E,FCE28073

>  <Target> (22)
MAO

>  <Form> (22)
Mesylate

>  <CAS> (22)
202825-46-5

>  <URL> (22)
http://selleckchem.com/products/Safinamide-mesilate.html

$$$$
LY-335979.cdx
csChFnd80/09242413542D

 42 45  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    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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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M  END
>  <Mol_ID> (23)
293

>  <Formula> (23)
C32H34Cl3F2N3O2

>  <MolWeight> (23)
636.9870664

>  <Cat> (23)
S1481

>  <Name> (23)
Zosuquidar (LY335979) 3HCl

>  <Synonyms> (23)
RS 33295-198 (D06387) 3HCl

>  <Target> (23)
P-gp

>  <Form> (23)
Trihydrochlorid

>  <CAS> (23)
167465-36-3

>  <URL> (23)
http://selleckchem.com/products/LY335979.html

$$$$
s4075.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (24)
316

>  <Formula> (24)
C10H8N2O2S2Zn

>  <MolWeight> (24)
317.70272

>  <Cat> (24)
S4075

>  <Name> (24)
Zinc Pyrithione

>  <Synonyms> (24)
OM-1563

>  <Target> (24)
Fungal,Proton Pump

>  <Form> (24)
free base

>  <CAS> (24)
13463-41-7

>  <URL> (24)
http://selleckchem.com/products/zinc-pyrithione.html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (25)
328

>  <Formula> (25)
C21H25ClO6

>  <MolWeight> (25)
408.8726

>  <Cat> (25)
S1548

>  <Name> (25)
Dapagliflozin (BMS-512148)

>  <Synonyms> (25)
BMS-512148

>  <Target> (25)
SGLT

>  <Form> (25)
free base

>  <CAS> (25)
461432-26-8

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

$$$$
Pimobendan.cdx
csChFnd80/09242413542D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (26)
329

>  <Formula> (26)
C19H18N4O2

>  <MolWeight> (26)
334.37182

>  <Cat> (26)
S1550

>  <Name> (26)
Pimobendan

>  <Synonyms> (26)
UD-CG 115 BS

>  <Target> (26)
PDE

>  <Form> (26)
free base

>  <CAS> (26)
74150-27-9

>  <URL> (26)
http://selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
VX-809.cdx
csChFnd80/09242413542D

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>  <Mol_ID> (27)
340

>  <Formula> (27)
C24H18F2N2O5

>  <MolWeight> (27)
452.4069264

>  <Cat> (27)
S1565

>  <Name> (27)
Lumacaftor (VX-809)

>  <Synonyms> (27)
VRT 826809

>  <Target> (27)
CFTR

>  <Form> (27)
free base

>  <CAS> (27)
936727-05-8

>  <URL> (27)
http://selleckchem.com/products/VX-809.html

$$$$
Fasudil HCl.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (28)
346

>  <Formula> (28)
C14H18ClN3O2S

>  <MolWeight> (28)
327.82962

>  <Cat> (28)
S1573

>  <Name> (28)
Fasudil (HA-1077) HCl

>  <Synonyms> (28)
AT-877,HA-1077 HCl

>  <Target> (28)
Autophagy,Calcium Channel,MLCK,PKA,PKC,PKG,Rho,ROCK

>  <Form> (28)
Hydrochloride

>  <CAS> (28)
105628-07-7

>  <URL> (28)
http://selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
Reserpine.cdx
csChFnd80/09242413542D

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>  <Mol_ID> (29)
353

>  <Formula> (29)
C33H40N2O9

>  <MolWeight> (29)
608.6787

>  <Cat> (29)
S1601

>  <Name> (29)
Reserpine

>  <Synonyms> (29)
N/A

>  <Target> (29)
VMAT

>  <Form> (29)
free base

>  <CAS> (29)
50-55-5

>  <URL> (29)
http://selleckchem.com/products/Reserpine.html

$$$$
Furosemide.cdx
csChFnd80/09242413542D

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>  <Mol_ID> (30)
355

>  <Formula> (30)
C12H11ClN2O5S

>  <MolWeight> (30)
330.74414

>  <Cat> (30)
S1603

>  <Name> (30)
Furosemide (NSC 269420)

>  <Synonyms> (30)
NSC 269420

>  <Target> (30)
NKCC

>  <Form> (30)
free base

>  <CAS> (30)
54-31-9

>  <URL> (30)
http://selleckchem.com/products/Furosemide(Lasix).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/09242413542D

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>  <Mol_ID> (31)
363

>  <Formula> (31)
C8H5F3N2OS

>  <MolWeight> (31)
234.1983096

>  <Cat> (31)
S1614

>  <Name> (31)
Riluzole (PK 26124)

>  <Synonyms> (31)
RP-54274, PK 26124

>  <Target> (31)
GluR,Sodium Channel

>  <Form> (31)
free base

>  <CAS> (31)
1744-22-5

>  <URL> (31)
http://selleckchem.com/products/Riluzole(Rilutek).html

$$$$
Prilocaine.cdx
csChFnd80/09242413542D

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    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> (32)
366

>  <Formula> (32)
C13H20N2O

>  <MolWeight> (32)
220.3107

>  <Cat> (32)
S1619

>  <Name> (32)
Prilocaine

>  <Synonyms> (32)
NSC 40027

>  <Target> (32)
Sodium Channel

>  <Form> (32)
free base

>  <CAS> (32)
721-50-6

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

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/09242413542D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  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  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  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  2  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
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    7.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028    7.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 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
 17 23  1  0  0  0  0
 17 33  1  6  0  0  0
M  END
>  <Mol_ID> (33)
379

>  <Formula> (33)
C24H40O4

>  <MolWeight> (33)
392.572

>  <Cat> (33)
S1643

>  <Name> (33)
Ursodiol

>  <Synonyms> (33)
Ursodeoxycholic acid, UDCA

>  <Target> (33)
FXR

>  <Form> (33)
free base

>  <CAS> (33)
128-13-2

>  <URL> (33)
http://selleckchem.com/products/Ursodiol(Actigal).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/09242413542D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    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  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (34)
391

>  <Formula> (34)
C24H21F2NO3

>  <MolWeight> (34)
409.4252464

>  <Cat> (34)
S1655

>  <Name> (34)
Ezetimibe (SCH-58235)

>  <Synonyms> (34)
SCH-58235

>  <Target> (34)
LDL

>  <Form> (34)
free base

>  <CAS> (34)
163222-33-1

>  <URL> (34)
http://selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/09242413542D

 29 30  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  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    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
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 S   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
    1.9082    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    1.6900    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6527    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3426    3.2052    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  2  0  0  0  0
  8 11  2  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
 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 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
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (35)
392

>  <Formula> (35)
C19H27N3O5S2

>  <MolWeight> (35)
441.56478

>  <Cat> (35)
S1658

>  <Name> (35)
Dofetilide

>  <Synonyms> (35)
UK-68798

>  <Target> (35)
Potassium Channel

>  <Form> (35)
free base

>  <CAS> (35)
115256-11-6

>  <URL> (35)
http://selleckchem.com/products/Dofetilide(Tikosyn).html

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/09242413542D

 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
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    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
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    7.2578    2.1000    0.0000 O   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  1  2  0  0  0  0
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 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> (36)
393

>  <Formula> (36)
C19H21N3O5

>  <MolWeight> (36)
371.38714

>  <Cat> (36)
S1662

>  <Name> (36)
Isradipine

>  <Synonyms> (36)
PN 200-110

>  <Target> (36)
Calcium Channel

>  <Form> (36)
free base

>  <CAS> (36)
75695-93-1

>  <URL> (36)
http://selleckchem.com/products/Isradipine(Dynacirc).html

$$$$
Pregnenolone.cdx
csChFnd80/09242413542D

 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> (37)
398

>  <Formula> (37)
C21H32O2

>  <MolWeight> (37)
316.47758

>  <Cat> (37)
S1914

>  <Name> (37)
Pregnenolone

>  <Synonyms> (37)
3¦Â-Hydroxy-5-pregnen-20-one

>  <Target> (37)
Estrogen/progestogen Receptor

>  <Form> (37)
free base

>  <CAS> (37)
145-13-1

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

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/09242413542D

 23 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
    3.6373    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 N   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
    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    4.9000    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
    7.2704    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 O   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
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
M  END
>  <Mol_ID> (38)
408

>  <Formula> (38)
C19H24N2O2

>  <MolWeight> (38)
312.40606

>  <Cat> (38)
S1691

>  <Name> (38)
Praziquantel

>  <Synonyms> (38)
N/A

>  <Target> (38)
COVID-19,Parasite

>  <Form> (38)
free base

>  <CAS> (38)
55268-74-1

>  <URL> (38)
http://selleckchem.com/products/Praziquantel(Biltricide).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/09242413542D

 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> (39)
411

>  <Formula> (39)
C15H12N2O

>  <MolWeight> (39)
236.26858

>  <Cat> (39)
S1693

>  <Name> (39)
Carbamazepine

>  <Synonyms> (39)
NSC 169864

>  <Target> (39)
Autophagy,Sodium Channel

>  <Form> (39)
free base

>  <CAS> (39)
298-46-4

>  <URL> (39)
http://selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/09242413542D

 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> (40)
415

>  <Formula> (40)
C16H31NaO4

>  <MolWeight> (40)
310.40471

>  <Cat> (40)
S1703

>  <Name> (40)
Divalproex Sodium

>  <Synonyms> (40)
N/A

>  <Target> (40)
HDAC

>  <Form> (40)
Sodium Salt

>  <CAS> (40)
76584-70-8

>  <URL> (40)
http://selleckchem.com/products/Divalproex-sodium.html

$$$$
estradiol.cdx
csChFnd80/09242413542D

 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> (41)
418

>  <Formula> (41)
C18H24O2

>  <MolWeight> (41)
272.38196

>  <Cat> (41)
S1709

>  <Name> (41)
Estradiol

>  <Synonyms> (41)
17¦Â-estradiol, ¦Â-Estradiol, E2, 17¦Â-Oestradiol

>  <Target> (41)
Estrogen/progestogen Receptor,Interleukins

>  <Form> (41)
free base

>  <CAS> (41)
50-28-2

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

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/09242413542D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  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
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 N   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
    3.6331    4.1976    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    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
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    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
  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 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
  9 17  2  0  0  0  0
  7 18  2  0  0  0  0
  7 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
 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
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (42)
422

>  <Formula> (42)
C21H27N5O4S

>  <MolWeight> (42)
445.53518

>  <Cat> (42)
S1715

>  <Name> (42)
Glipizide

>  <Synonyms> (42)
CP-28720,K 4024

>  <Target> (42)
Potassium Channel

>  <Form> (42)
free base

>  <CAS> (42)
29094-61-9

>  <URL> (42)
http://selleckchem.com/products/Glipizide(Glucotrol).html

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/09242413542D

 33 35  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
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 S   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
    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
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    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  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  2  0  0  0  0
 15 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
 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
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (43)
423

>  <Formula> (43)
C23H28ClN3O5S

>  <MolWeight> (43)
494.00352

>  <Cat> (43)
S1716

>  <Name> (43)
Glyburide (Glibenclamide)

>  <Synonyms> (43)
Glibenclamide

>  <Target> (43)
Potassium Channel

>  <Form> (43)
free base

>  <CAS> (43)
10238-21-8

>  <URL> (43)
http://selleckchem.com/products/Glyburide(Diabeta).html

$$$$
LOZOL (indapamide).cdx
csChFnd80/09242413542D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.6425    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    5.1210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    2.3259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.9335    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3062    4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  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
  2 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  2  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
 16 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
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (44)
430

>  <Formula> (44)
C16H16ClN3O3S

>  <MolWeight> (44)
365.83454

>  <Cat> (44)
S1730

>  <Name> (44)
Indapamide

>  <Synonyms> (44)
N/A

>  <Target> (44)
Others

>  <Form> (44)
free base

>  <CAS> (44)
26807-65-8

>  <URL> (44)
http://selleckchem.com/products/Indapamide(Lozol).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/09242413542D

 17 17  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   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
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    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
  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  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  2  0  0  0  0
M  END
>  <Mol_ID> (45)
434

>  <Formula> (45)
C11H15NO5

>  <MolWeight> (45)
241.2405

>  <Cat> (45)
S1736

>  <Name> (45)
Methocarbamol

>  <Synonyms> (45)
AHR 85

>  <Target> (45)
Carbonic Anhydrase

>  <Form> (45)
free base

>  <CAS> (45)
532-03-6

>  <URL> (45)
http://selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/09242413542D

 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
    8.4955    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (46)
439

>  <Formula> (46)
C21H26N2O7

>  <MolWeight> (46)
418.44034

>  <Cat> (46)
S1747

>  <Name> (46)
Nimodipine

>  <Synonyms> (46)
BAY E 9736

>  <Target> (46)
Autophagy,Calcium Channel

>  <Form> (46)
free base

>  <CAS> (46)
66085-59-4

>  <URL> (46)
http://selleckchem.com/products/Nimodipine(Nimotop).html

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/09242413542D

 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> (47)
440

>  <Formula> (47)
C22H31NO3

>  <MolWeight> (47)
357.48644

>  <Cat> (47)
S1754

>  <Name> (47)
Oxybutynin

>  <Synonyms> (47)
N/A

>  <Target> (47)
AChR

>  <Form> (47)
Free Base

>  <CAS> (47)
5633-20-5

>  <URL> (47)
http://selleckchem.com/products/Oxybutynin(Ditropan).html

$$$$
RANEXA (ranolazine).cdx
csChFnd80/09242413542D

 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> (48)
459

>  <Formula> (48)
C24H33N3O4

>  <MolWeight> (48)
427.53652

>  <Cat> (48)
S1799

>  <Name> (48)
Ranolazine

>  <Synonyms> (48)
CVT 303, RS 43285-003

>  <Target> (48)
Calcium Channel

>  <Form> (48)
Free Base

>  <CAS> (48)
95635-55-5

>  <URL> (48)
http://selleckchem.com/products/Ranolazine(Ranexa).html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/09242413542D

 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
  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
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 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
  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> (49)
463

>  <Formula> (49)
C17H18N2O6

>  <MolWeight> (49)
346.33462

>  <Cat> (49)
S1808

>  <Name> (49)
Nifedipine (BAY-a-1040)

>  <Synonyms> (49)
BAY-a-1040

>  <Target> (49)
Calcium Channel

>  <Form> (49)
free base

>  <CAS> (49)
21829-25-4

>  <URL> (49)
http://selleckchem.com/products/Nifedipine(Adalat).html

$$$$
Amiloride hydrochloride.cdx
csChFnd80/09242413542D

 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
    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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   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 N   0  0  0  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
    7.2831    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    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
  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> (50)
464

>  <Formula> (50)
C6H9Cl2N7O

>  <MolWeight> (50)
266.08796

>  <Cat> (50)
S1811

>  <Name> (50)
Amiloride (MK-870) HCl

>  <Synonyms> (50)
MK-870 HCl

>  <Target> (50)
Calcium Channel,Serine Protease,Sodium Channel

>  <Form> (50)
Hydrochloride

>  <CAS> (50)
2016-88-8

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

$$$$
CTEP.cdx
csChFnd80/09242413542D

 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
   13.9656    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.0802    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    5.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    4.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    3.5385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    5.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    2.2075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    1.6401    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
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M  END
>  <Mol_ID> (51)
466

>  <Formula> (51)
C19H13ClF3N3O

>  <MolWeight> (51)
391.7742296

>  <Cat> (51)
S2861

>  <Name> (51)
CTEP (RO4956371)

>  <Synonyms> (51)
N/A

>  <Target> (51)
GluR

>  <Form> (51)
free base

>  <CAS> (51)
871362-31-1

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

$$$$
Amlodipine besylate.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (52)
467

>  <Formula> (52)
C26H31ClN2O8S

>  <MolWeight> (52)
567.05094

>  <Cat> (52)
S1813

>  <Name> (52)
Amlodipine Besylate

>  <Synonyms> (52)
N/A

>  <Target> (52)
Calcium Channel

>  <Form> (52)
Besylate

>  <CAS> (52)
111470-99-6

>  <URL> (52)
http://selleckchem.com/products/Amlodipine-besylate(Norvasc).html

$$$$
CHENIX (chenodiol).cdx
csChFnd80/09242413542D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (53)
470

>  <Formula> (53)
C24H40O4

>  <MolWeight> (53)
392.572

>  <Cat> (53)
S1843

>  <Name> (53)
Chenodeoxycholic Acid

>  <Synonyms> (53)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid,CDCA

>  <Target> (53)
FXR

>  <Form> (53)
free base

>  <CAS> (53)
474-25-9

>  <URL> (53)
http://selleckchem.com/products/Chenodeoxycholic-acid.html

$$$$
MYSOLINE (primidone).cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (54)
482

>  <Formula> (54)
C12H14N2O2

>  <MolWeight> (54)
218.25176

>  <Cat> (54)
S1965

>  <Name> (54)
Primidone

>  <Synonyms> (54)
NCI-C56360

>  <Target> (54)
Sodium Channel

>  <Form> (54)
free base

>  <CAS> (54)
125-33-7

>  <URL> (54)
http://selleckchem.com/products/Primidone(Mysoline).html

$$$$
Nefiracetam.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (55)
483

>  <Formula> (55)
C14H18N2O2

>  <MolWeight> (55)
246.30492

>  <Cat> (55)
S1969

>  <Name> (55)
Nefiracetam

>  <Synonyms> (55)
DZL 221

>  <Target> (55)
GABA Receptor

>  <Form> (55)
free base

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

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

$$$$
Nicorandil.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (56)
484

>  <Formula> (56)
C8H9N3O4

>  <MolWeight> (56)
211.17476

>  <Cat> (56)
S1971

>  <Name> (56)
Nicorandil

>  <Synonyms> (56)
SG-75

>  <Target> (56)
Potassium Channel

>  <Form> (56)
free base

>  <CAS> (56)
65141-46-0

>  <URL> (56)
http://selleckchem.com/products/Nicorandil(Ikorel).html

$$$$
Orphenadrine citrate.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (57)
527

>  <Formula> (57)
C24H31NO8

>  <MolWeight> (57)
461.50484

>  <Cat> (57)
S2054

>  <Name> (57)
Orphenadrine Citrate

>  <Synonyms> (57)
N/A

>  <Target> (57)
AChR

>  <Form> (57)
Citrate

>  <CAS> (57)
4682-36-4

>  <URL> (57)
http://selleckchem.com/products/orphenadrine-citrate-norflex.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/09242413542D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    3.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    4.2585    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
M  END
>  <Mol_ID> (58)
551

>  <Formula> (58)
C25H30ClI2NO3

>  <MolWeight> (58)
681.77254

>  <Cat> (58)
S1979

>  <Name> (58)
Amiodarone (NSC 85442) HCl

>  <Synonyms> (58)
Amiodar,Amiodarone hydrochloride,Nexterone

>  <Target> (58)
Autophagy,Potassium Channel

>  <Form> (58)
Hydrochloride

>  <CAS> (58)
19774-82-4

>  <URL> (58)
http://selleckchem.com/products/amiodarone-hcl.html

$$$$
SB705498.cdx
csChFnd80/09242413542D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (59)
562

>  <Formula> (59)
C17H16BrF3N4O

>  <MolWeight> (59)
429.2343496

>  <Cat> (59)
S2773

>  <Name> (59)
SB705498

>  <Synonyms> (59)
N/A

>  <Target> (59)
TRP Channel

>  <Form> (59)
free base

>  <CAS> (59)
501951-42-4

>  <URL> (59)
http://selleckchem.com/products/sb705498.html

$$$$
A-803467.cdx
csChFnd80/09242413542D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (60)
579

>  <Formula> (60)
C19H16ClNO4

>  <MolWeight> (60)
357.78764

>  <Cat> (60)
S2785

>  <Name> (60)
A-803467

>  <Synonyms> (60)
N/A

>  <Target> (60)
Sodium Channel

>  <Form> (60)
free base

>  <CAS> (60)
944261-79-4

>  <URL> (60)
http://selleckchem.com/products/a-803467.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/09242413542D

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    2.4207    6.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    0.7000    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  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 12  1  0  0  0  0
 12  7  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  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
M  END
>  <Mol_ID> (61)
585

>  <Formula> (61)
C14H24N2O3

>  <MolWeight> (61)
268.35196

>  <Cat> (61)
S3019

>  <Name> (61)
Ciclopirox ethanolamine

>  <Synonyms> (61)
Ciclopirox olamine, HOE 296,Ciclopiroxolamine

>  <Target> (61)
ATPase,Fungal

>  <Form> (61)
Ethanolamine

>  <CAS> (61)
41621-49-2

>  <URL> (61)
http://selleckchem.com/products/ciclopirox-ethanolamine.html

$$$$
Lamotrigine.cdx
csChFnd80/09242413542D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 N   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
    4.2000    1.2124    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
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.7000    2.4249    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
    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.8249    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
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  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
 11 15  1  0  0  0  0
  6  9  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (62)
589

>  <Formula> (62)
C9H7Cl2N5

>  <MolWeight> (62)
256.09138

>  <Cat> (62)
S3024

>  <Name> (62)
Lamotrigine

>  <Synonyms> (62)
BW-430C,LTG

>  <Target> (62)
5-HT Receptor,Sodium Channel

>  <Form> (62)
free base

>  <CAS> (62)
84057-84-1

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

$$$$
Atazanavir Sulfate.cdx
csChFnd80/09242413542D

 56 57  0  0  0  0  0  0  0  0999 V2000
    1.2167    6.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.5477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.8477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    7.5477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   10.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    6.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.8477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    7.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392   10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725   10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725   12.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392   12.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268   10.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   12.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   12.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   14.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   15.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   14.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1148    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9148    1.4000    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  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
  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 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 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
 52 53  2  0  0  0  0
 52 54  2  0  0  0  0
 52 55  1  0  0  0  0
 52 56  1  0  0  0  0
M  END
>  <Mol_ID> (63)
601

>  <Formula> (63)
C38H54N6O11S

>  <MolWeight> (63)
802.93396

>  <Cat> (63)
S1457

>  <Name> (63)
Atazanavir (BMS-232632) Sulfate

>  <Synonyms> (63)
BMS-232632-05, Reyataz

>  <Target> (63)
HIV Protease

>  <Form> (63)
Sulfate

>  <CAS> (63)
229975-97-7

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

$$$$
TRANCOPAL (chlormezanone).cdx
csChFnd80/09242413542D

 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> (64)
622

>  <Formula> (64)
C11H12ClNO3S

>  <MolWeight> (64)
273.73588

>  <Cat> (64)
S2021

>  <Name> (64)
Chlormezanone

>  <Synonyms> (64)
N/A

>  <Target> (64)
Others

>  <Form> (64)
free base

>  <CAS> (64)
80-77-3

>  <URL> (64)
http://selleckchem.com/products/Chlormezanone(Trancopal).html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/09242413542D

 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
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    0.0000    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 18  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (65)
641

>  <Formula> (65)
C20H24ClN

>  <MolWeight> (65)
313.86426

>  <Cat> (65)
S3183

>  <Name> (65)
Amitriptyline HCl

>  <Synonyms> (65)
N/A

>  <Target> (65)
5-HT Receptor,Histamine Receptor,Serotonin Transporter

>  <Form> (65)
HCl

>  <CAS> (65)
549-18-8

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

$$$$
Oxybutynin chloride.cdx
csChFnd80/09242413542D

 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
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    1.2167    4.2073    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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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15  8  1  0  0  0  0
  9 16  1  0  0  0  0
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 16 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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 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> (66)
655

>  <Formula> (66)
C22H32ClNO3

>  <MolWeight> (66)
393.94738

>  <Cat> (66)
S3117

>  <Name> (66)
Oxybutynin hydrochloride

>  <Synonyms> (66)
MJ4309-1

>  <Target> (66)
AChR

>  <Form> (66)
hydrochloride

>  <CAS> (66)
1508-65-2

>  <URL> (66)
https://www.selleckchem.com/products/oxybutynin-hydrochloride.html

$$$$
ivermectin.cdx
csChFnd80/09242413542D

 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
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   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
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (67)
658

>  <Formula> (67)
C48H74O14

>  <MolWeight> (67)
875.09276

>  <Cat> (67)
S1351

>  <Name> (67)
Ivermectin (MK-933)

>  <Synonyms> (67)
MK-933

>  <Target> (67)
AChR,Autophagy,Chloride Channel,COVID-19,HIV,Mitophagy,P2 Receptor

>  <Form> (67)
Free Base

>  <CAS> (67)
70288-86-7

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

$$$$
Baicalin.cdx
csChFnd80/09242413542D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (68)
691

>  <Formula> (68)
C21H18O11

>  <MolWeight> (68)
446.36102

>  <Cat> (68)
S2269

>  <Name> (68)
Baicalin (NSC-661431)

>  <Synonyms> (68)
N/A

>  <Target> (68)
GABA Receptor,PREP

>  <Form> (68)
free base

>  <CAS> (68)
21967-41-9

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

$$$$
Caffeic acid.cdx
csChFnd80/09242413542D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    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
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    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
    6.0706    3.5073    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
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  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> (69)
697

>  <Formula> (69)
C9H8O4

>  <MolWeight> (69)
180.15742

>  <Cat> (69)
S2277

>  <Name> (69)
Caffeic Acid

>  <Synonyms> (69)
N/A

>  <Target> (69)
Lipoxygenase,TRP Channel

>  <Form> (69)
free base

>  <CAS> (69)
331-39-5

>  <URL> (69)
http://selleckchem.com/products/Caffeic-acid.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/09242413542D

 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> (70)
702

>  <Formula> (70)
C20H25ClN2O5

>  <MolWeight> (70)
408.8759

>  <Cat> (70)
S1905

>  <Name> (70)
Amlodipine

>  <Synonyms> (70)
UK-48340

>  <Target> (70)
Calcium Channel

>  <Form> (70)
free base

>  <CAS> (70)
88150-42-9

>  <URL> (70)
http://selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
Cytisine.cdx
csChFnd80/09242413542D

 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> (71)
704

>  <Formula> (71)
C11H14N2O

>  <MolWeight> (71)
190.24166

>  <Cat> (71)
S2287

>  <Name> (71)
Cytisine

>  <Synonyms> (71)
Baphitoxine,Sophorine

>  <Target> (71)
AChR

>  <Form> (71)
free base

>  <CAS> (71)
485-35-8

>  <URL> (71)
http://selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

$$$$
Tolbutamide.cdx
csChFnd80/09242413542D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   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
   10.9119    0.7000    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
    3.6373    2.1000    0.0000 O   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
    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
    0.0000    1.4000    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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (72)
717

>  <Formula> (72)
C12H18N2O3S

>  <MolWeight> (72)
270.34792

>  <Cat> (72)
S2443

>  <Name> (72)
Tolbutamide?(HLS 831)

>  <Synonyms> (72)
HLS 831

>  <Target> (72)
Potassium Channel

>  <Form> (72)
free base

>  <CAS> (72)
64-77-7

>  <URL> (72)
http://selleckchem.com/products/tolbutamide.html

$$$$
Myricitrin.cdx
csChFnd80/09242413542D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (73)
733

>  <Formula> (73)
C21H20O12

>  <MolWeight> (73)
464.3763

>  <Cat> (73)
S2327

>  <Name> (73)
Myricitrin

>  <Synonyms> (73)
Myricitrine

>  <Target> (73)
PKC

>  <Form> (73)
free base

>  <CAS> (73)
17912-87-7

>  <URL> (73)
http://selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Phloretin.cdx
csChFnd80/09242413542D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  4  5  1  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
 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
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (74)
745

>  <Formula> (74)
C15H14O5

>  <MolWeight> (74)
274.26866

>  <Cat> (74)
S2342

>  <Name> (74)
Phloretin (RJC 02792)

>  <Synonyms> (74)
NSC 407292, Dihydronaringenin

>  <Target> (74)
SGLT

>  <Form> (74)
free base

>  <CAS> (74)
60-82-2

>  <URL> (74)
http://selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Phlorizin.cdx
csChFnd80/09242413542D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (75)
746

>  <Formula> (75)
C21H24O10

>  <MolWeight> (75)
436.40926

>  <Cat> (75)
S2343

>  <Name> (75)
Phlorizin

>  <Synonyms> (75)
Phloridzin

>  <Target> (75)
ATPase,SGLT

>  <Form> (75)
free base

>  <CAS> (75)
60-81-1

>  <URL> (75)
http://selleckchem.com/products/Phlorizin(Phloridzin).html

$$$$
Piperine.cdx
csChFnd80/09242413542D

 21 23  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 N   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
    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
    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
    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
    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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    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
  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  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
 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (76)
747

>  <Formula> (76)
C17H19NO3

>  <MolWeight> (76)
285.33766

>  <Cat> (76)
S2344

>  <Name> (76)
Piperine

>  <Synonyms> (76)
1-Piperoylpiperidine

>  <Target> (76)
P450 (e.g. CYP17)

>  <Form> (76)
free base

>  <CAS> (76)
94-62-2

>  <URL> (76)
http://selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Dihydromyricetin.cdx
csChFnd80/09242413542D

 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
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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
  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> (77)
754

>  <Formula> (77)
C15H12O8

>  <MolWeight> (77)
320.25098

>  <Cat> (77)
S2399

>  <Name> (77)
Dihydromyricetin

>  <Synonyms> (77)
Ampeloptin

>  <Target> (77)
GABA Receptor,ROS

>  <Form> (77)
free base

>  <CAS> (77)
27200-12-0

>  <URL> (77)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/09242413542D

 19 20  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  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
    7.2578    2.7976    0.0000 C   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
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   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
   10.8909    2.1000    0.0000 C   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
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (78)
756

>  <Formula> (78)
C15H12O4

>  <MolWeight> (78)
256.25338

>  <Cat> (78)
S2404

>  <Name> (78)
Isoliquiritigenin

>  <Synonyms> (78)
N/A

>  <Target> (78)
Aldose Reductase

>  <Form> (78)
free base

>  <CAS> (78)
961-29-5

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

$$$$
Sophocarpine.cdx
csChFnd80/09242413542D

 22 25  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  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
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    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
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    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (79)
757

>  <Formula> (79)
C15H22N2O

>  <MolWeight> (79)
246.34798

>  <Cat> (79)
S2405

>  <Name> (79)
Sophocarpine

>  <Synonyms> (79)
N/A

>  <Target> (79)
Potassium Channel

>  <Form> (79)
free base

>  <CAS> (79)
6483-15-4

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

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/09242413542D

 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> (80)
762

>  <Formula> (80)
C18H29ClN2O

>  <MolWeight> (80)
324.88866

>  <Cat> (80)
S2454

>  <Name> (80)
Bupivacaine HCl

>  <Synonyms> (80)
N/A

>  <Target> (80)
Sodium Channel

>  <Form> (80)
Hydrochloride

>  <CAS> (80)
18010-40-7

>  <URL> (80)
http://selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

$$$$
Astragaloside A.cdx
csChFnd80/09242413542D

 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> (81)
763

>  <Formula> (81)
C41H68O14

>  <MolWeight> (81)
784.97022

>  <Cat> (81)
S2415

>  <Name> (81)
Astragaloside A

>  <Synonyms> (81)
N/A

>  <Target> (81)
Calcium Channel

>  <Form> (81)
free base

>  <CAS> (81)
83207-58-3

>  <URL> (81)
http://selleckchem.com/products/astragaloside-a.html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/09242413542D

 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> (82)
765

>  <Formula> (82)
C17H20Cl2N2S

>  <MolWeight> (82)
355.3251

>  <Cat> (82)
S2456

>  <Name> (82)
Chlorpromazine HCl

>  <Synonyms> (82)
Sonazine

>  <Target> (82)
Dopamine Receptor,Potassium Channel

>  <Form> (82)
Hydrochloride

>  <CAS> (82)
69-09-0

>  <URL> (82)
http://selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/09242413542D

 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
  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
 15 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
 13  9  2  3  0  0  0
M  CFW  20 B_NG_STER 3
M  END
>  <Mol_ID> (83)
768

>  <Formula> (83)
C16H14O4

>  <MolWeight> (83)
270.27996

>  <Cat> (83)
S3942

>  <Name> (83)
Cardamonin

>  <Synonyms> (83)
Alpinetin chalcone

>  <Target> (83)
TRP Channel

>  <Form> (83)
free base

>  <CAS> (83)
18956-16-6

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

$$$$
Manidipine.cdx
csChFnd80/09242413542D

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (84)
778

>  <Formula> (84)
C35H38N4O6

>  <MolWeight> (84)
610.69942

>  <Cat> (84)
S2481

>  <Name> (84)
Manidipine

>  <Synonyms> (84)
CV-4093,(¡À)-Manidipine

>  <Target> (84)
Calcium Channel

>  <Form> (84)
free base

>  <CAS> (84)
89226-50-6

>  <URL> (84)
http://selleckchem.com/products/Manidipine(Manyper).html

$$$$
Manidipine HCl.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (85)
785

>  <Formula> (85)
C35H40Cl2N4O6

>  <MolWeight> (85)
683.6213

>  <Cat> (85)
S2482

>  <Name> (85)
Manidipine 2HCl

>  <Synonyms> (85)
CV-4093

>  <Target> (85)
Calcium Channel

>  <Form> (85)
Dihydrochloride

>  <CAS> (85)
89226-75-5

>  <URL> (85)
http://selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

$$$$
nateglinide.cdx
csChFnd80/09242413542D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (86)
790

>  <Formula> (86)
C19H27NO3

>  <MolWeight> (86)
317.42258

>  <Cat> (86)
S2489

>  <Name> (86)
Nateglinide

>  <Synonyms> (86)
Starlix,A-4166,SDZ DJN 608

>  <Target> (86)
Potassium Channel

>  <Form> (86)
free base

>  <CAS> (86)
105816-04-4

>  <URL> (86)
http://selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Nitrendipine.cdx
csChFnd80/09242413542D

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  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> (87)
791

>  <Formula> (87)
C18H20N2O6

>  <MolWeight> (87)
360.3612

>  <Cat> (87)
S2491

>  <Name> (87)
Nitrendipine

>  <Synonyms> (87)
Bayotensin

>  <Target> (87)
Autophagy,Calcium Channel

>  <Form> (87)
free base

>  <CAS> (87)
39562-70-4

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

$$$$
Novobiocin sodium.cdx
csChFnd80/09242413542D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   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
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    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
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   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
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    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
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    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
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   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
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  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  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
 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  1  0  0  0  0
 19 20  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
 22 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 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  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
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (88)
792

>  <Formula> (88)
C31H35N2NaO11

>  <MolWeight> (88)
634.60617

>  <Cat> (88)
S2492

>  <Name> (88)
Novobiocin Sodium (NSC 2382)

>  <Synonyms> (88)
Albamycin,Cathomycin,NSC 2382

>  <Target> (88)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (88)
Sodium Salt

>  <CAS> (88)
1476-53-5

>  <URL> (88)
http://selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Pancuronium bromide.cdx
csChFnd80/09242413542D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    6.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    8.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    5.5951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    9.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555   10.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0448    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    7.3224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 16 23  1  1  0  0  0
  2 24  1  6  0  0  0
  4 25  1  6  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 18  1  0  0  0  0
 18 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 23  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
>  <Mol_ID> (89)
796

>  <Formula> (89)
C35H60Br2N2O4

>  <MolWeight> (89)
732.6699

>  <Cat> (89)
S2497

>  <Name> (89)
Pancuronium dibromide

>  <Synonyms> (89)
Pavulon

>  <Target> (89)
AChR

>  <Form> (89)
di-quaternary-N bromide salt

>  <CAS> (89)
15500-66-0

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

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/09242413542D

 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
    1.2082    2.7976    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
    6.0538    4.1951    0.0000 C   0  0  1  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
    7.2662    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6542    5.0779    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.9476    4.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.5065    6.1886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6542    6.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    7.5886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2762    5.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    8.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    8.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7189    6.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596    2.3188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298    4.2893    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  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> (90)
798

>  <Formula> (90)
C20H29ClN2O4

>  <MolWeight> (90)
396.90826

>  <Cat> (90)
S2502

>  <Name> (90)
Quinine HCl Dihydrate

>  <Synonyms> (90)
N/A

>  <Target> (90)
Potassium Channel

>  <Form> (90)
Hydrochloride dihydrate

>  <CAS> (90)
6119-47-7

>  <URL> (90)
http://selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/09242413542D

 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> (91)
801

>  <Formula> (91)
C22H23N3O7S

>  <MolWeight> (91)
473.49892

>  <Cat> (91)
S2505

>  <Name> (91)
Rosiglitazone (BRL-49653) maleate

>  <Synonyms> (91)
BRL-49653C

>  <Target> (91)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (91)
Maleate

>  <CAS> (91)
155141-29-0

>  <URL> (91)
http://selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Sotalol HCl.cdx
csChFnd80/09242413542D

 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> (92)
803

>  <Formula> (92)
C12H21ClN2O3S

>  <MolWeight> (92)
308.82474

>  <Cat> (92)
S2509

>  <Name> (92)
Sotalol HCl

>  <Synonyms> (92)
MJ-1999

>  <Target> (92)
Adrenergic Receptor

>  <Form> (92)
Hydrochloride

>  <CAS> (92)
959-24-0

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

$$$$
Phenytoin sodium.cdx
csChFnd80/09242413542D

 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> (93)
811

>  <Formula> (93)
C15H11N2NaO2

>  <MolWeight> (93)
274.24981

>  <Cat> (93)
S2524

>  <Name> (93)
Phenytoin Sodium

>  <Synonyms> (93)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt,Phenytek,Dilantin sodium, Diphantoine

>  <Target> (93)
Sodium Channel

>  <Form> (93)
Sodium Salt

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

>  <URL> (93)
http://selleckchem.com/products/Phenytoin-sodium-Dilantin.html

$$$$
Phenytoin.cdx
csChFnd80/09242413542D

 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> (94)
812

>  <Formula> (94)
C15H12N2O2

>  <MolWeight> (94)
252.26798

>  <Cat> (94)
S2525

>  <Name> (94)
Phenytoin

>  <Synonyms> (94)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NSC 8722

>  <Target> (94)
Sodium Channel

>  <Form> (94)
Free Base

>  <CAS> (94)
57-41-0

>  <URL> (94)
http://selleckchem.com/products/Phenytoin-Lepitoin.html

$$$$
Ciclopirox.cdx
csChFnd80/09242413542D

 15 16  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
    4.8455    2.0976    0.0000 N   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
    3.6331    4.1976    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
    7.2662    2.1000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (95)
813

>  <Formula> (95)
C12H17NO2

>  <MolWeight> (95)
207.26888

>  <Cat> (95)
S2528

>  <Name> (95)
Ciclopirox

>  <Synonyms> (95)
HOE 296b, Penlac

>  <Target> (95)
ATPase,Fungal

>  <Form> (95)
Free Base

>  <CAS> (95)
29342-05-0

>  <URL> (95)
http://selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Econazole nitrate.cdx
csChFnd80/09242413542D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  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    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
    4.8413    4.1927    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
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   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
   10.8909    2.1000    0.0000 C   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
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489    3.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4465    4.8832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4465    2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    3.6750    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
  4  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  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
 10 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 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (96)
819

>  <Formula> (96)
C18H16Cl3N3O4

>  <MolWeight> (96)
444.69634

>  <Cat> (96)
S2535

>  <Name> (96)
Econazole nitrate

>  <Synonyms> (96)
NSC 243115,Spectazole

>  <Target> (96)
Calcium Channel,Fungal

>  <Form> (96)
Nitrate

>  <CAS> (96)
24169-02-6

>  <URL> (96)
http://selleckchem.com/products/Econazole-nitrate-Spectazole.html

$$$$
Miconazole.cdx
csChFnd80/09242413542D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 C   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    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  3  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    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   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  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    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
  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 14  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Mol_ID> (97)
820

>  <Formula> (97)
C18H14Cl4N2O

>  <MolWeight> (97)
416.12856

>  <Cat> (97)
S2536

>  <Name> (97)
Miconazole

>  <Synonyms> (97)
Monistat,R18134

>  <Target> (97)
Fungal

>  <Form> (97)
Free Base

>  <CAS> (97)
22916-47-8

>  <URL> (97)
http://selleckchem.com/products/Miconazole-Monistat.html

$$$$
fty720.cdx
csChFnd80/09242413542D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8073    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
    2.4249    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.0198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (98)
823

>  <Formula> (98)
C19H34ClNO2

>  <MolWeight> (98)
343.93176

>  <Cat> (98)
S5002

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

>  <Synonyms> (98)
Fingolimod Hydrochloride,FTY720

>  <Target> (98)
S1P Receptor

>  <Form> (98)
Hydrochloride

>  <CAS> (98)
162359-56-0

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

$$$$
Phenformin hydrochloride.cdx
csChFnd80/09242413542D

 16 15  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
    3.6458    0.0024    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
    6.0706    0.0024    0.0000 N   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
    8.4955    0.0024    0.0000 N   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
   10.9204    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6404    1.4195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (99)
835

>  <Formula> (99)
C10H16ClN5

>  <MolWeight> (99)
241.72054

>  <Cat> (99)
S2542

>  <Name> (99)
Phenformin (NSC-756501) HCl

>  <Synonyms> (99)
Phenethylbiguanide HCl

>  <Target> (99)
AMPK

>  <Form> (99)
Hydrochloride

>  <CAS> (99)
834-28-6

>  <URL> (99)
http://selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
CK-1827452.cdx
csChFnd80/09242413542D

 29 31  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 N   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    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 N   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
    7.2578    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    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
  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
  9 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
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (100)
838

>  <Formula> (100)
C20H24FN5O3

>  <MolWeight> (100)
401.4346632

>  <Cat> (100)
S2623

>  <Name> (100)
Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (100)
N/A

>  <Target> (100)
ATPase

>  <Form> (100)
free base

>  <CAS> (100)
873697-71-3

>  <URL> (100)
http://selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

$$$$
Rosiglitazone.cdx
csChFnd80/09242413542D

 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
    8.4660    2.7976    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
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    2.8453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    4.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (101)
849

>  <Formula> (101)
C18H19N3O3S

>  <MolWeight> (101)
357.42676

>  <Cat> (101)
S2556

>  <Name> (101)
Rosiglitazone (BRL 49653)

>  <Synonyms> (101)
BRL 49653

>  <Target> (101)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (101)
Free Base

>  <CAS> (101)
122320-73-4

>  <URL> (101)
http://selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
URB597.cdx
csChFnd80/09242413542D

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>  <Mol_ID> (102)
856

>  <Formula> (102)
C20H22N2O3

>  <MolWeight> (102)
338.40028

>  <Cat> (102)
S2631

>  <Name> (102)
URB597

>  <Synonyms> (102)
KDS-4103

>  <Target> (102)
FAAH

>  <Form> (102)
free base

>  <CAS> (102)
546141-08-6

>  <URL> (102)
http://selleckchem.com/products/urb597.html

$$$$
R7935788.cdx
csChFnd80/09242413542D

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>  <Mol_ID> (103)
858

>  <Formula> (103)
C23H26FN6O9P

>  <MolWeight> (103)
580.4595042

>  <Cat> (103)
S2625

>  <Name> (103)
Fostamatinib (R788)

>  <Synonyms> (103)
N/A

>  <Target> (103)
Syk

>  <Form> (103)
free base

>  <CAS> (103)
901119-35-5

>  <URL> (103)
http://selleckchem.com/products/R7935788-Fostamatinib.html

$$$$
PNU-120596.cdx
csChFnd80/09242413542D

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>  <Mol_ID> (104)
861

>  <Formula> (104)
C13H14ClN3O4

>  <MolWeight> (104)
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PNU-120596

>  <Synonyms> (104)
Nsc 216666

>  <Target> (104)
AChR

>  <Form> (104)
free base

>  <CAS> (104)
501925-31-1

>  <URL> (104)
http://selleckchem.com/products/pnu120596.html

$$$$
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>  <Mol_ID> (105)
888

>  <Formula> (105)
C20H24O9

>  <MolWeight> (105)
408.39916

>  <Cat> (105)
S2026

>  <Name> (105)
Ginkgolide A

>  <Synonyms> (105)
BN52020

>  <Target> (105)
GABA Receptor

>  <Form> (105)
free base

>  <CAS> (105)
15291-75-5

>  <URL> (105)
http://selleckchem.com/products/ginkgolide-a.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/09242413542D

 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
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   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> (106)
918

>  <Formula> (106)
C20H23BrN2O4

>  <MolWeight> (106)
435.31162

>  <Cat> (106)
S2585

>  <Name> (106)
Brompheniramine hydrogen maleate

>  <Synonyms> (106)
Brompheniramine maleate

>  <Target> (106)
Histamine Receptor

>  <Form> (106)
Maleate

>  <CAS> (106)
980-71-2

>  <URL> (106)
http://selleckchem.com/products/brompheniramine.html

$$$$
Benidipine hydrochloride.cdx
csChFnd80/09242413542D

 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
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   14.5240    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7322    3.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    3.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.5434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   15.7364    7.8434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  1  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  1  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  9 25  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 16 35  1  0  0  0  0
  7 15  1  0  0  0  0
 15 36  2  0  0  0  0
  3 17  1  0  0  0  0
 17 37  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (107)
942

>  <Formula> (107)
C28H32ClN3O6

>  <MolWeight> (107)
542.02318

>  <Cat> (107)
S2017

>  <Name> (107)
Benidipine HCl

>  <Synonyms> (107)
KW-3049,(¡À)- Benidipine

>  <Target> (107)
Calcium Channel

>  <Form> (107)
Hydrochloride

>  <CAS> (107)
91599-74-5

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

$$$$
Clorsulon.cdx
csChFnd80/09242413542D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  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
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  5 16  1  0  0  0  0
  4 17  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
M  END
>  <Mol_ID> (108)
943

>  <Formula> (108)
C8H8Cl3N3O4S2

>  <MolWeight> (108)
380.65582

>  <Cat> (108)
S2613

>  <Name> (108)
Clorsulon

>  <Synonyms> (108)
MK-401,L631529

>  <Target> (108)
Anti-infection

>  <Form> (108)
free base

>  <CAS> (108)
60200-06-8

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

$$$$
Lacidipine.cdx
csChFnd80/09242413542D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
  5 24  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (109)
948

>  <Formula> (109)
C26H33NO6

>  <MolWeight> (109)
455.54332

>  <Cat> (109)
S1994

>  <Name> (109)
Lacidipine

>  <Synonyms> (109)
GX-1048, GR-43659X, SN-305

>  <Target> (109)
Calcium Channel

>  <Form> (109)
free base

>  <CAS> (109)
103890-78-4

>  <URL> (109)
http://selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/09242413542D

 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
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5122    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
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    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
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   13.3452    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7701    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7758    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  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
  5 12  1  0  0  0  0
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M  END
>  <Mol_ID> (110)
953

>  <Formula> (110)
C15H25ClN2O2

>  <MolWeight> (110)
300.8242

>  <Cat> (110)
S2573

>  <Name> (110)
Tetracaine HCl

>  <Synonyms> (110)
Amethocaine hydrochloride

>  <Target> (110)
Calcium Channel

>  <Form> (110)
Hydrochloride

>  <CAS> (110)
136-47-0

>  <URL> (110)
http://selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

$$$$
Aspartame.cdx
csChFnd80/09242413542D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9330    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4997    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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 13 16  2  0  0  0  0
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  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (111)
957

>  <Formula> (111)
C14H18N2O5

>  <MolWeight> (111)
294.30312

>  <Cat> (111)
S2036

>  <Name> (111)
Aspartame

>  <Synonyms> (111)
SC-18862,Nutrasweet

>  <Target> (111)
Others

>  <Form> (111)
free base

>  <CAS> (111)
22839-47-0

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

$$$$
Gliclazide.cdx
csChFnd80/09242413542D

 22 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
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (112)
986

>  <Formula> (112)
C15H21N3O3S

>  <MolWeight> (112)
323.41054

>  <Cat> (112)
S2601

>  <Name> (112)
Gliclazide

>  <Synonyms> (112)
S1702, SE1702

>  <Target> (112)
Potassium Channel

>  <Form> (112)
free base

>  <CAS> (112)
21187-98-4

>  <URL> (112)
http://selleckchem.com/products/gliclazide-diamicron.html

$$$$
Atracurium besylate.cdx
csChFnd80/09242413542D

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 73 68  1  0  0  0  0
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M  END
>  <Mol_ID> (113)
991

>  <Formula> (113)
C65H82N2O18S2

>  <MolWeight> (113)
1243.47918

>  <Cat> (113)
S1832

>  <Name> (113)
Atracurium Besylate

>  <Synonyms> (113)
BW 33A, 51W89

>  <Target> (113)
AChR

>  <Form> (113)
Dibesylate

>  <CAS> (113)
64228-81-5

>  <URL> (113)
http://selleckchem.com/products/atracurium-besylate.html

$$$$
Memantine HCl.cdx
csChFnd80/09242413542D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  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
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (114)
998

>  <Formula> (114)
C12H22ClN

>  <MolWeight> (114)
215.76278

>  <Cat> (114)
S2043

>  <Name> (114)
Memantine HCl

>  <Synonyms> (114)
N/A

>  <Target> (114)
NMDAR

>  <Form> (114)
Hydrochloride

>  <CAS> (114)
41100-52-1

>  <URL> (114)
http://selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
ML133 HCL.cdx
csChFnd80/09242413542D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (115)
1000

>  <Formula> (115)
C19H20ClNO

>  <MolWeight> (115)
313.8212

>  <Cat> (115)
S2825

>  <Name> (115)
ML133 HCl

>  <Synonyms> (115)
N/A

>  <Target> (115)
Potassium Channel

>  <Form> (115)
Hydrochloride

>  <CAS> (115)
1222781-70-5

>  <URL> (115)
http://selleckchem.com/products/Ml-133-hcl.html

$$$$
Rufinamide.cdx
csChFnd80/09242413542D

 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
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 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> (116)
1008

>  <Formula> (116)
C10H8F2N4O

>  <MolWeight> (116)
238.1935264

>  <Cat> (116)
S1256

>  <Name> (116)
Rufinamide

>  <Synonyms> (116)
CGP 33101,E 2080,RUF 331,Banzel

>  <Target> (116)
Sodium Channel

>  <Form> (116)
free base

>  <CAS> (116)
106308-44-5

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

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/09242413542D

 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> (117)
1010

>  <Formula> (117)
C14H22N2O

>  <MolWeight> (117)
234.33728

>  <Cat> (117)
S1357

>  <Name> (117)
Lidocaine

>  <Synonyms> (117)
Alphacaine

>  <Target> (117)
Histamine Receptor

>  <Form> (117)
Free Base

>  <CAS> (117)
137-58-6

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

$$$$
Articaine hydrochloride.cdx
csChFnd80/09242413542D

 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
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 11 13  1  0  0  0  0
 10 17  2  0  0  0  0
  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> (118)
1023

>  <Formula> (118)
C13H21ClN2O3S

>  <MolWeight> (118)
320.83544

>  <Cat> (118)
S3150

>  <Name> (118)
Articaine HCl

>  <Synonyms> (118)
Ultracaine

>  <Target> (118)
NF-¦ÊB

>  <Form> (118)
Hydrochloride

>  <CAS> (118)
23964-57-0

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

$$$$
Gliquidone.cdx
csChFnd80/09242413542D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   14.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    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
    3.8249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    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
    2.6124    3.5000    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
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    0.1876    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   17.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 17 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 24  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 27 28  1  0  0  0  0
 20 27  1  0  0  0  0
 12 14  1  0  0  0  0
  4 11  1  0  0  0  0
 29 30  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 31 32  1  0  0  0  0
 29 31  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <Mol_ID> (119)
1024

>  <Formula> (119)
C27H33N3O6S

>  <MolWeight> (119)
527.63242

>  <Cat> (119)
S3151

>  <Name> (119)
Gliquidone

>  <Synonyms> (119)
Glurenorm,AR-DF 26

>  <Target> (119)
Potassium Channel

>  <Form> (119)
free base

>  <CAS> (119)
33342-05-1

>  <URL> (119)
http://selleckchem.com/products/gliquidone.html

$$$$
Mepivacaine hydrochloride.cdx
csChFnd80/09242413542D

 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
    1.2124    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (120)
1026

>  <Formula> (120)
C15H23ClN2O

>  <MolWeight> (120)
282.80892

>  <Cat> (120)
S3155

>  <Name> (120)
Mepivacaine HCl

>  <Synonyms> (120)
N/A

>  <Target> (120)
Sodium Channel

>  <Form> (120)
HCl

>  <CAS> (120)
1722-62-9

>  <URL> (120)
http://selleckchem.com/products/mepivacaine-hydrochloride.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/09242413542D

 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> (121)
1036

>  <Formula> (121)
C21H26Cl2F3N3S

>  <MolWeight> (121)
480.4174496

>  <Cat> (121)
S3201

>  <Name> (121)
Trifluoperazine 2HCl

>  <Synonyms> (121)
SKF5019

>  <Target> (121)
Dopamine Receptor

>  <Form> (121)
2HCl

>  <CAS> (121)
440-17-5

>  <URL> (121)
http://selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Catharanthine.cdx
csChFnd80/09242413542D

 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> (122)
1044

>  <Formula> (122)
C21H24N2O2

>  <MolWeight> (122)
336.42746

>  <Cat> (122)
S3202

>  <Name> (122)
Catharanthine

>  <Synonyms> (122)
N/A

>  <Target> (122)
AChR

>  <Form> (122)
free base

>  <CAS> (122)
2468-21-5

>  <URL> (122)
http://selleckchem.com/products/catharanthine.html

$$$$
Ascorbic acid.cdx
csChFnd80/09242413542D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    3.0977    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
  4  6  1  0  0  0  0
  3  7  1  1  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
  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (123)
1049

>  <Formula> (123)
C6H8O6

>  <MolWeight> (123)
176.12412

>  <Cat> (123)
S3114

>  <Name> (123)
Vitamin C

>  <Synonyms> (123)
L-Ascorbic acid

>  <Target> (123)
Vitamin

>  <Form> (123)
free base

>  <CAS> (123)
50-81-7

>  <URL> (123)
http://selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
Cinepazide maleate.cdx
csChFnd80/09242413542D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.8531    5.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.1799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    7.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    9.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    3.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 38  2  0  0  0  0
M  END
>  <Mol_ID> (124)
1054

>  <Formula> (124)
C26H35N3O9

>  <MolWeight> (124)
533.5708

>  <Cat> (124)
S3045

>  <Name> (124)
Cinepazide maleate

>  <Synonyms> (124)
N/A

>  <Target> (124)
Calcium Channel

>  <Form> (124)
Maleate

>  <CAS> (124)
26328-04-1

>  <URL> (124)
http://selleckchem.com/products/cinepazide-maleate.html

$$$$
AM251.cdx
csChFnd80/09242413542D

 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
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M  END
>  <Mol_ID> (125)
1060

>  <Formula> (125)
C22H21Cl2IN4O

>  <MolWeight> (125)
555.23881

>  <Cat> (125)
S2819

>  <Name> (125)
AM251

>  <Synonyms> (125)
N/A

>  <Target> (125)
Cannabinoid Receptor

>  <Form> (125)
free base

>  <CAS> (125)
183232-66-8

>  <URL> (125)
http://selleckchem.com/products/am251.html

$$$$
Otilonium Bromide.cdx
csChFnd80/09242413542D

 36 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (126)
1062

>  <Formula> (126)
C29H43BrN2O4

>  <MolWeight> (126)
563.56672

>  <Cat> (126)
S3047

>  <Name> (126)
Otilonium Bromide

>  <Synonyms> (126)
N/A

>  <Target> (126)
AChR

>  <Form> (126)
quaternary-N bromide salt

>  <CAS> (126)
26095-59-0

>  <URL> (126)
http://selleckchem.com/products/otilonium-bromide.html

$$$$
Azelnidipine.cdx
csChFnd80/09242413542D

 43 47  0  0  0  0  0  0  0  0999 V2000
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  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (127)
1072

>  <Formula> (127)
C33H34N4O6

>  <MolWeight> (127)
582.64626

>  <Cat> (127)
S3053

>  <Name> (127)
Azelnidipine

>  <Synonyms> (127)
UR-12592

>  <Target> (127)
Calcium Channel

>  <Form> (127)
free base

>  <CAS> (127)
123524-52-7

>  <URL> (127)
http://selleckchem.com/products/azelnidipine.html

$$$$
Pircetam.cdx
csChFnd80/09242413542D

 10 10  0  0  0  0  0  0  0  0999 V2000
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  1  5  1  0  0  0  0
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  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (128)
1081

>  <Formula> (128)
C6H10N2O2

>  <MolWeight> (128)
142.1558

>  <Cat> (128)
S3070

>  <Name> (128)
Piracetam

>  <Synonyms> (128)
UCB 6215

>  <Target> (128)
GluR

>  <Form> (128)
free base

>  <CAS> (128)
7491-74-9

>  <URL> (128)
http://selleckchem.com/products/piracetam.html

$$$$
Camostat mesilate.cdx
csChFnd80/09242413542D

 34 34  0  0  0  0  0  0  0  0999 V2000
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   10.9119    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    1.4000    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
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  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  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  2  0  0  0  0
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 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
 21 23  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
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 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (129)
1092

>  <Formula> (129)
C21H26N4O8S

>  <MolWeight> (129)
494.51814

>  <Cat> (129)
S2874

>  <Name> (129)
Camostat Mesilate

>  <Synonyms> (129)
FOY-305, FOY-S980

>  <Target> (129)
COVID-19,Sodium Channel

>  <Form> (129)
Mesilate

>  <CAS> (129)
59721-29-8

>  <URL> (129)
http://selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/09242413542D

 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
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   11.2695    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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   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
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  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
  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
 10 16  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> (130)
1097

>  <Formula> (130)
C16H32Br2N2

>  <MolWeight> (130)
412.24668

>  <Cat> (130)
S2860

>  <Name> (130)
IEM 1754 2HBr

>  <Synonyms> (130)
N/A

>  <Target> (130)
GluR

>  <Form> (130)
DihydrobroMide

>  <CAS> (130)
162831-31-4

>  <URL> (130)
http://selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/09242413542D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 11 12  1  0  0  0  0
 12  3  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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 25 19  1  0  0  0  0
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 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (131)
1124

>  <Formula> (131)
C27H37ClN2O5

>  <MolWeight> (131)
505.04608

>  <Cat> (131)
S2086

>  <Name> (131)
Ivabradine HCl

>  <Synonyms> (131)
S 16257-2,S-18982 D6 hydrochloride

>  <Target> (131)
Adrenergic Receptor

>  <Form> (131)
HCl

>  <CAS> (131)
148849-67-6

>  <URL> (131)
http://selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/09242413542D

 87 92  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (132)
1127

>  <Formula> (132)
C65H82N2O18S2

>  <MolWeight> (132)
1243.47918

>  <Cat> (132)
S2113

>  <Name> (132)
Cisatracurium Besylate

>  <Synonyms> (132)
51W89

>  <Target> (132)
Adrenergic Receptor

>  <Form> (132)
Besylate

>  <CAS> (132)
96946-42-8

>  <URL> (132)
http://selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
HC 030031.cdx
csChFnd80/09242413542D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (133)
1136

>  <Formula> (133)
C18H21N5O3

>  <MolWeight> (133)
355.39104

>  <Cat> (133)
S2918

>  <Name> (133)
HC-030031

>  <Synonyms> (133)
TOSLAB 829227

>  <Target> (133)
TRP Channel

>  <Form> (133)
free base

>  <CAS> (133)
349085-38-7

>  <URL> (133)
http://selleckchem.com/products/hc-030031.html

$$$$
Felbamate.cdx
csChFnd80/09242413542D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (134)
1147

>  <Formula> (134)
C11H14N2O4

>  <MolWeight> (134)
238.23986

>  <Cat> (134)
S1330

>  <Name> (134)
Felbamate

>  <Synonyms> (134)
Felbatol, ADD-03055,W-554

>  <Target> (134)
NMDAR

>  <Form> (134)
free base

>  <CAS> (134)
25451-15-4

>  <URL> (134)
http://selleckchem.com/products/Felbamate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/09242413542D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (135)
1149

>  <Formula> (135)
C15H12N2O2

>  <MolWeight> (135)
252.26798

>  <Cat> (135)
S1391

>  <Name> (135)
Oxcarbazepine

>  <Synonyms> (135)
GP47680

>  <Target> (135)
Sodium Channel

>  <Form> (135)
free base

>  <CAS> (135)
28721-07-5

>  <URL> (135)
http://selleckchem.com/products/Oxcarbazepine.html

$$$$
H-89.cdx
csChFnd80/09242413542D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3031    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.3034    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.1681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (136)
1150

>  <Formula> (136)
C20H22BrCl2N3O2S

>  <MolWeight> (136)
519.28258

>  <Cat> (136)
S1582

>  <Name> (136)
H 89 2HCl

>  <Synonyms> (136)
N/A

>  <Target> (136)
Autophagy,PKA,PKG,S6 Kinase

>  <Form> (136)
Dihydrochloride

>  <CAS> (136)
130964-39-5

>  <URL> (136)
http://selleckchem.com/products/H-89-dihydrochloride.html

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/09242413542D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5914    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8039    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4412    3.4976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    8.6494    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    3.4976    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
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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
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (137)
1151

>  <Formula> (137)
C8H8Cl3N3O4S2

>  <MolWeight> (137)
380.65582

>  <Cat> (137)
S1667

>  <Name> (137)
Trichlormethiazide

>  <Synonyms> (137)
N/A

>  <Target> (137)
Others

>  <Form> (137)
free base

>  <CAS> (137)
133-67-5

>  <URL> (137)
http://selleckchem.com/products/Trichlormethiazide(Achletin).html

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/09242413542D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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   23.4620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  8  1  0  0  0  0
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 12 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 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> (138)
1169

>  <Formula> (138)
C26H28Cl2F2N2

>  <MolWeight> (138)
477.4167264

>  <Cat> (138)
S2030

>  <Name> (138)
Flunarizine 2HCl

>  <Synonyms> (138)
KW-3149, R14950

>  <Target> (138)
Calcium Channel

>  <Form> (138)
2HCl

>  <CAS> (138)
30484-77-6

>  <URL> (138)
http://selleckchem.com/products/flunarizine-dihydrochloride.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/09242413542D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.8017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    4.4494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    5.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2452    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  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
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 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
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 21 22  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> (139)
1180

>  <Formula> (139)
C18H20ClN3O3S

>  <MolWeight> (139)
393.8877

>  <Cat> (139)
S2075

>  <Name> (139)
Rosiglitazone (BRL-49653) HCl

>  <Synonyms> (139)
BRL-49653 HCl

>  <Target> (139)
PPAR

>  <Form> (139)
HCl

>  <CAS> (139)
302543-62-0

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

$$$$
Cleviprex.cdx
csChFnd80/09242413542D

 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
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   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
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   10.8646    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6500    6.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (140)
1184

>  <Formula> (140)
C21H23Cl2NO6

>  <MolWeight> (140)
456.31642

>  <Cat> (140)
S2080

>  <Name> (140)
Clevidipine Butyrate

>  <Synonyms> (140)
Cleviprex

>  <Target> (140)
Calcium Channel

>  <Form> (140)
free base

>  <CAS> (140)
167221-71-8

>  <URL> (140)
http://selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/09242413542D

 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
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    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
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    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
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 14  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (141)
1185

>  <Formula> (141)
C20H26ClNO2

>  <MolWeight> (141)
347.87894

>  <Cat> (141)
S2082

>  <Name> (141)
Adiphenine HCl

>  <Synonyms> (141)
NSC 129224

>  <Target> (141)
AChR

>  <Form> (141)
HCl

>  <CAS> (141)
50-42-0

>  <URL> (141)
http://selleckchem.com/products/adiphenine-hcl.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/09242413542D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8513    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (142)
1194

>  <Formula> (142)
C31H45ClN2O5S

>  <MolWeight> (142)
593.2174

>  <Cat> (142)
S2114

>  <Name> (142)
Dronedarone HCl

>  <Synonyms> (142)
SR33589

>  <Target> (142)
Calcium Channel,Potassium Channel,Sodium Channel

>  <Form> (142)
HCl

>  <CAS> (142)
141625-93-6

>  <URL> (142)
http://selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$

csChFnd80/09242413542D

 60 59  0  0  0  0  0  0  0  0999 V2000
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 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> (143)
1196

>  <Formula> (143)
C44H76N4O10S2

>  <MolWeight> (143)
885.22504

>  <Cat> (143)
S2118

>  <Name> (143)
Ibutilide Fumarate

>  <Synonyms> (143)
U-70226E,Corvert Fumarate

>  <Target> (143)
Sodium Channel

>  <Form> (143)
Fumarate

>  <CAS> (143)
122647-32-9

>  <URL> (143)
http://selleckchem.com/products/ibutilide-fumarate.html

$$$$
LORELCO (probucol).cdx
csChFnd80/09242413542D

 35 36  0  0  0  0  0  0  0  0999 V2000
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   11.9114    7.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0205    4.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004    4.5771    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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 29 30  1  0  0  0  0
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 33 17  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <Mol_ID> (144)
1197

>  <Formula> (144)
C31H48O2S2

>  <MolWeight> (144)
516.84162

>  <Cat> (144)
S2119

>  <Name> (144)
Probucol

>  <Synonyms> (144)
DH-581

>  <Target> (144)
LDL

>  <Form> (144)
free base

>  <CAS> (144)
23288-49-5

>  <URL> (144)
http://selleckchem.com/products/probucol.html

$$$$
Propafenone.cdx
csChFnd80/09242413542D

 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
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  2  0  0  0  0
 12 13  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
M  END
>  <Mol_ID> (145)
1202

>  <Formula> (145)
C21H27NO3

>  <MolWeight> (145)
341.44398

>  <Cat> (145)
S2500

>  <Name> (145)
Propafenone HCl

>  <Synonyms> (145)
N/A

>  <Target> (145)
Sodium Channel

>  <Form> (145)
Hydrochloride

>  <CAS> (145)
34183-22-7

>  <URL> (145)
http://selleckchem.com/products/Propafenone(Rytmonorm).html

$$$$
Niflumic acid.cdx
csChFnd80/09242413542D

 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
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 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (146)
1214

>  <Formula> (146)
C13H9F3N2O2

>  <MolWeight> (146)
282.2179696

>  <Cat> (146)
S3018

>  <Name> (146)
Niflumic acid

>  <Synonyms> (146)
Nifluril

>  <Target> (146)
COX,GABA Receptor

>  <Form> (146)
free base

>  <CAS> (146)
4394-00-7

>  <URL> (146)
http://selleckchem.com/products/niflumic-acid.html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/09242413542D

 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
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    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
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  9 10  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
 12 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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (147)
1217

>  <Formula> (147)
C16H27ClN2O3

>  <MolWeight> (147)
330.85018

>  <Cat> (147)
S1828

>  <Name> (147)
Proparacaine HCl

>  <Synonyms> (147)
Proxymetacaine Hydrochloride

>  <Target> (147)
Sodium Channel

>  <Form> (147)
Hydrochloride

>  <CAS> (147)
5875-06-9

>  <URL> (147)
http://selleckchem.com/products/proparacaine-hcl.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/09242413542D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6742    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6247    3.3051    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
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 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (148)
1250

>  <Formula> (148)
C13H19NO4S

>  <MolWeight> (148)
285.35926

>  <Cat> (148)
S4022

>  <Name> (148)
Probenecid

>  <Synonyms> (148)
Benemid

>  <Target> (148)
Taste Receptor,TRP Channel

>  <Form> (148)
free base

>  <CAS> (148)
57-66-9

>  <URL> (148)
http://selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/09242413542D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (149)
1251

>  <Formula> (149)
C13H21ClN2O2

>  <MolWeight> (149)
272.77104

>  <Cat> (149)
S4023

>  <Name> (149)
Procaine HCl

>  <Synonyms> (149)
Novocaine HCl

>  <Target> (149)
AChR,NMDAR,Sodium Channel

>  <Form> (149)
HCl

>  <CAS> (149)
51-05-8

>  <URL> (149)
http://selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
methyclothiazide.cdx
csChFnd80/09242413542D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4249    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
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    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
    3.5000    3.6373    0.0000 C   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
    7.7000    3.6373    0.0000 C   0  0  3  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
    5.6000    4.8497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431    6.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.0622    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
    9.8000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    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  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
 10 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
  2 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (150)
1264

>  <Formula> (150)
C9H11Cl2N3O4S2

>  <MolWeight> (150)
360.23734

>  <Cat> (150)
S4057

>  <Name> (150)
Methyclothiazide

>  <Synonyms> (150)
N/A

>  <Target> (150)
Others

>  <Form> (150)
free base

>  <CAS> (150)
135-07-9

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

$$$$
ropivacaine hydrochloride.cdx
csChFnd80/09242413542D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4272    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    6.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    8.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    9.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    4.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561    7.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  6  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  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
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (151)
1267

>  <Formula> (151)
C17H27ClN2O

>  <MolWeight> (151)
310.86208

>  <Cat> (151)
S4058

>  <Name> (151)
Ropivacaine HCl

>  <Synonyms> (151)
LEA-103 HCl

>  <Target> (151)
Sodium Channel

>  <Form> (151)
HCl

>  <CAS> (151)
98717-15-8

>  <URL> (151)
http://selleckchem.com/products/ropivacaine-hcl.html

$$$$
Dibucaine HCL.cdx
csChFnd80/09242413542D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4324    5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6993    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (152)
1273

>  <Formula> (152)
C20H30ClN3O2

>  <MolWeight> (152)
379.9241

>  <Cat> (152)
S4038

>  <Name> (152)
Dibucaine HCl

>  <Synonyms> (152)
Cinchocaine HCl

>  <Target> (152)
Sodium Channel

>  <Form> (152)
hydrochloride

>  <CAS> (152)
61-12-1

>  <URL> (152)
http://selleckchem.com/products/dibucaine-cinchocaine-hcl.html

$$$$
Doxapram HCl.cdx
csChFnd80/09242413542D

 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
    9.6533    4.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    7.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (153)
1275

>  <Formula> (153)
C24H33ClN2O3

>  <MolWeight> (153)
432.98342

>  <Cat> (153)
S4037

>  <Name> (153)
Doxapram HCl

>  <Synonyms> (153)
N/A

>  <Target> (153)
Potassium Channel

>  <Form> (153)
HCl

>  <CAS> (153)
7081-53-0

>  <URL> (153)
http://selleckchem.com/products/doxapram-hcl.html

$$$$
Decamethonium bromide.cdx
csChFnd80/09242413542D

 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> (154)
1284

>  <Formula> (154)
C16H38Br2N2

>  <MolWeight> (154)
418.29432

>  <Cat> (154)
S4072

>  <Name> (154)
Decamethonium Bromide

>  <Synonyms> (154)
N/A

>  <Target> (154)
AChR

>  <Form> (154)
Bromide

>  <CAS> (154)
541-22-0

>  <URL> (154)
http://selleckchem.com/products/decamethonium-bromide.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/09242413542D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (155)
1297

>  <Formula> (155)
C12H11N7

>  <MolWeight> (155)
253.26264

>  <Cat> (155)
S4080

>  <Name> (155)
Triamterene

>  <Synonyms> (155)
SKF8542

>  <Target> (155)
Sodium Channel

>  <Form> (155)
free base

>  <CAS> (155)
396-01-0

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

$$$$
Chlorpropamide.cdx
csChFnd80/09242413542D

 17 17  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    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    0.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.5949    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  2  0  0  0  0
  8 11  2  0  0  0  0
  9 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
M  END
>  <Mol_ID> (156)
1323

>  <Formula> (156)
C10H13ClN2O3S

>  <MolWeight> (156)
276.73982

>  <Cat> (156)
S4166

>  <Name> (156)
Chlorpropamide

>  <Synonyms> (156)
N/A

>  <Target> (156)
ATPase

>  <Form> (156)
free base

>  <CAS> (156)
94-20-2

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

$$$$
Chlorzoxazone.cdx
csChFnd80/09242413542D

 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> (157)
1325

>  <Formula> (157)
C7H4ClNO2

>  <MolWeight> (157)
169.56516

>  <Cat> (157)
S4155

>  <Name> (157)
Chlorzoxazone

>  <Synonyms> (157)
Chlorzoxazon,Paraflex

>  <Target> (157)
P450 (e.g. CYP17)

>  <Form> (157)
free base

>  <CAS> (157)
95-25-0

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

$$$$
Choline Chloride.cdx
csChFnd80/09242413542D

  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> (158)
1326

>  <Formula> (158)
C5H14ClNO

>  <MolWeight> (158)
139.62376

>  <Cat> (158)
S4171

>  <Name> (158)
Choline Chloride

>  <Synonyms> (158)
Hepacholine

>  <Target> (158)
AChR

>  <Form> (158)
Chloride

>  <CAS> (158)
67-48-1

>  <URL> (158)
http://selleckchem.com/products/choline-chloride.html

$$$$
Cyclandelate.cdx
csChFnd80/09242413542D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1103    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0453    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9037    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
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
M  END
>  <Mol_ID> (159)
1334

>  <Formula> (159)
C17H24O3

>  <MolWeight> (159)
276.37066

>  <Cat> (159)
S4189

>  <Name> (159)
Cyclandelate

>  <Synonyms> (159)
BS 572,3,5,5-Trimethylcyclohexyl mandelate

>  <Target> (159)
Acyltransferase,Transferase

>  <Form> (159)
free base

>  <CAS> (159)
456-59-7

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

$$$$
Dexlansoprazole.cdx
csChFnd80/09242413542D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8323    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4649    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    2.1000    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   10.8814    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611    2.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0285    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    5.6928    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
  1  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
 15  8  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 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 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (160)
1336

>  <Formula> (160)
C16H14F3N3O2S

>  <MolWeight> (160)
369.3614696

>  <Cat> (160)
S4099

>  <Name> (160)
Dexlansoprazole

>  <Synonyms> (160)
T 168390, TAK 390,(R)-Lansoprazole

>  <Target> (160)
ATPase,Proton Pump

>  <Form> (160)
free base

>  <CAS> (160)
138530-94-6

>  <URL> (160)
http://selleckchem.com/products/dexlansoprazole.html

$$$$
Doxofylline.cdx
csChFnd80/09242413542D

 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> (161)
1337

>  <Formula> (161)
C11H14N4O4

>  <MolWeight> (161)
266.25326

>  <Cat> (161)
S4164

>  <Name> (161)
Doxofylline

>  <Synonyms> (161)
Doxophylline

>  <Target> (161)
PDE

>  <Form> (161)
free base

>  <CAS> (161)
69975-86-6

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

$$$$
penfluridol.cdx
csChFnd80/09242413542D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2106    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    8.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5449    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0352    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.7955    0.0000    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
  2  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  1  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  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 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  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (162)
1344

>  <Formula> (162)
C28H27ClF5NO

>  <MolWeight> (162)
523.965096

>  <Cat> (162)
S4151

>  <Name> (162)
Penfluridol

>  <Synonyms> (162)
TLP-607,R-16341

>  <Target> (162)
Dopamine Receptor

>  <Form> (162)
free base

>  <CAS> (162)
26864-56-2

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

$$$$
Bemegride.cdx
csChFnd80/09242413542D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (163)
1356

>  <Formula> (163)
C8H13NO2

>  <MolWeight> (163)
155.19432

>  <Cat> (163)
S4197

>  <Name> (163)
Bemegride

>  <Synonyms> (163)
Bemegrid,3-Ethyl-3-methylglutarimide

>  <Target> (163)
GABA Receptor

>  <Form> (163)
free base

>  <CAS> (163)
64-65-3

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

$$$$
domiphen bromide.cdx
csChFnd80/09242413542D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7659    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722    3.4537    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
  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
 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
 13 16  1  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
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (164)
1362

>  <Formula> (164)
C22H40BrNO

>  <MolWeight> (164)
414.4631

>  <Cat> (164)
S4186

>  <Name> (164)
Domiphen Bromide

>  <Synonyms> (164)
NSC-39415

>  <Target> (164)
Potassium Channel

>  <Form> (164)
free base

>  <CAS> (164)
538-71-6

>  <URL> (164)
http://selleckchem.com/products/domiphen-bromide.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/09242413542D

 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
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    9.6742    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   12.5511    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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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 19 20  1  0  0  0  0
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 23 24  1  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> (165)
1367

>  <Formula> (165)
C26H30ClN3O6

>  <MolWeight> (165)
515.9859

>  <Cat> (165)
S4181

>  <Name> (165)
Nicardipine HCl

>  <Synonyms> (165)
RS-69216,YC-93

>  <Target> (165)
ADC Cytotoxin,Calcium Channel

>  <Form> (165)
Hydrochloride

>  <CAS> (165)
54527-84-3

>  <URL> (165)
http://selleckchem.com/products/nicardipine-hcl.html

$$$$
Phenazopyridine hydrochloride.cdx
csChFnd80/09242413542D

 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
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (166)
1368

>  <Formula> (166)
C11H12ClN5

>  <MolWeight> (166)
249.69948

>  <Cat> (166)
S4235

>  <Name> (166)
Phenazopyridine HCl

>  <Synonyms> (166)
N/A

>  <Target> (166)
Sodium Channel

>  <Form> (166)
Hydrochloride

>  <CAS> (166)
136-40-3

>  <URL> (166)
http://selleckchem.com/products/phenazopyridine-hcl.html

$$$$
ifenprodil tartrate.cdx
csChFnd80/09242413542D

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   12.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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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 50 54  1  6  0  0  0
 53 56  1  6  0  0  0
M  END
>  <Mol_ID> (167)
1384

>  <Formula> (167)
C46H60N2O10

>  <MolWeight> (167)
800.976

>  <Cat> (167)
S4091

>  <Name> (167)
Ifenprodil Tartrate

>  <Synonyms> (167)
N/A

>  <Target> (167)
NMDAR

>  <Form> (167)
Tartrate

>  <CAS> (167)
23210-58-4

>  <URL> (167)
http://selleckchem.com/products/ifenprodil-tartrate.html

$$$$
lomerizine hydrochloride.cdx
csChFnd80/09242413542D

 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
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   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
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M  END
>  <Mol_ID> (168)
1386

>  <Formula> (168)
C27H32Cl2F2N2O3

>  <MolWeight> (168)
541.4573864

>  <Cat> (168)
S4084

>  <Name> (168)
Lomerizine 2HCl

>  <Synonyms> (168)
KB-2796

>  <Target> (168)
Calcium Channel

>  <Form> (168)
Dihydrochloride

>  <CAS> (168)
101477-54-7

>  <URL> (168)
http://selleckchem.com/products/lomerizine-hcl.html

$$$$
Pramoxine hydrochloride.cdx
csChFnd80/09242413542D

 22 22  0  0  0  0  0  0  0  0999 V2000
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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
 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> (169)
1389

>  <Formula> (169)
C17H28ClNO3

>  <MolWeight> (169)
329.86212

>  <Cat> (169)
S4092

>  <Name> (169)
Pramoxine HCl

>  <Synonyms> (169)
Pramocaine hydrochloride

>  <Target> (169)
Others

>  <Form> (169)
Hydrochloride

>  <CAS> (169)
637-58-1

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

$$$$
Benzethonium chloride.cdx
csChFnd80/09242413542D

 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> (170)
1394

>  <Formula> (170)
C27H42ClNO2

>  <MolWeight> (170)
448.08088

>  <Cat> (170)
S4162

>  <Name> (170)
Benzethonium Chloride

>  <Synonyms> (170)
N/A

>  <Target> (170)
AChR

>  <Form> (170)
Chloride

>  <CAS> (170)
121-54-0

>  <URL> (170)
http://selleckchem.com/products/benzethonium-chloride.html

$$$$
Benzocaine.cdx
csChFnd80/09242413542D

 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> (171)
1395

>  <Formula> (171)
C9H11NO2

>  <MolWeight> (171)
165.18914

>  <Cat> (171)
S4210

>  <Name> (171)
Benzocaine

>  <Synonyms> (171)
ethyl 4-aminobenzoate

>  <Target> (171)
Sodium Channel

>  <Form> (171)
Free Base

>  <CAS> (171)
94-09-7

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

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/09242413542D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.1553    8.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    7.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4321    9.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7934    8.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    7.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5911    7.0707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   10.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    9.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    6.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    9.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127    7.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   11.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403   11.0771    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4130    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    4.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    6.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    5.0221    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (172)
1397

>  <Formula> (172)
C16H17N2NaO4S

>  <MolWeight> (172)
356.37195

>  <Cat> (172)
S4160

>  <Name> (172)
Penicillin G Sodium

>  <Synonyms> (172)
Benzylpenicillin Sodium

>  <Target> (172)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture

>  <Form> (172)
Sodium Salt

>  <CAS> (172)
69-57-8

>  <URL> (172)
http://selleckchem.com/products/benzylpenicillin-sodium.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/09242413542D

 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> (173)
1410

>  <Formula> (173)
C11H18ClNO

>  <MolWeight> (173)
215.71972

>  <Cat> (173)
S4225

>  <Name> (173)
Mexiletine HCl

>  <Synonyms> (173)
KO1173,Mexitil

>  <Target> (173)
Sodium Channel

>  <Form> (173)
Hydrochloride

>  <CAS> (173)
5370-01-4

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

$$$$
Oxybuprocaine HCl.cdx
csChFnd80/09242413542D

 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> (174)
1413

>  <Formula> (174)
C17H29ClN2O3

>  <MolWeight> (174)
344.87676

>  <Cat> (174)
S4229

>  <Name> (174)
Oxybuprocaine HCl

>  <Synonyms> (174)
oxybuprocaine hydrochloride

>  <Target> (174)
Sodium Channel

>  <Form> (174)
Hydrochloride

>  <CAS> (174)
5987-82-6

>  <URL> (174)
http://selleckchem.com/products/oxybuprocaine-hcl.html

$$$$
Tolperisone HCl.cdx
csChFnd80/09242413542D

 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> (175)
1417

>  <Formula> (175)
C16H24ClNO

>  <MolWeight> (175)
281.82086

>  <Cat> (175)
S4200

>  <Name> (175)
Tolperisone HCl

>  <Synonyms> (175)
N/A

>  <Target> (175)
Sodium Channel

>  <Form> (175)
Hydrochloride

>  <CAS> (175)
3644-61-9

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

$$$$
oxethazaine.cdx
csChFnd80/09242413542D

 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
    1.7316    4.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    6.7502    4.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1024    4.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4648    6.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171    6.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1794    7.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (176)
1437

>  <Formula> (176)
C28H41N3O3

>  <MolWeight> (176)
467.64344

>  <Cat> (176)
S4343

>  <Name> (176)
Oxethazaine

>  <Synonyms> (176)
Oxethacaine

>  <Target> (176)
Others

>  <Form> (176)
free base

>  <CAS> (176)
126-27-2

>  <URL> (176)
http://selleckchem.com/products/oxethazaine.html

$$$$
Lubiprostone.cdx
csChFnd80/09242413542D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    1.3315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2945    2.4680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4687    3.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9014    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4945    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8945    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    2.9469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376    3.8468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9945    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6945    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    4.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    5.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    6.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    7.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758    8.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    9.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   11.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   12.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   11.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4945    0.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  1  0  0  0
  7 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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  6  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
 23 25  2  0  0  0  0
  1 26  2  0  0  0  0
  7 27  2  0  0  0  0
M  END
>  <Mol_ID> (177)
1442

>  <Formula> (177)
C20H32F2O5

>  <MolWeight> (177)
390.4618864

>  <Cat> (177)
S1675

>  <Name> (177)
Lubiprostone

>  <Synonyms> (177)
RU 0211,SPI-0211

>  <Target> (177)
Chloride Channel

>  <Form> (177)
Free Base

>  <CAS> (177)
136790-76-6

>  <URL> (177)
http://selleckchem.com/products/Lubiprostone(Amitiza).html

$$$$
Nisoldipine.cdx
csChFnd80/09242413542D

 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
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    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> (178)
1444

>  <Formula> (178)
C20H24N2O6

>  <MolWeight> (178)
388.41436

>  <Cat> (178)
S1748

>  <Name> (178)
Nisoldipine

>  <Synonyms> (178)
BAY K 5552

>  <Target> (178)
Calcium Channel

>  <Form> (178)
free base

>  <CAS> (178)
63675-72-9

>  <URL> (178)
http://selleckchem.com/products/Nisoldipine(Sular).html

$$$$
Flufenamic acid.cdx
csChFnd80/09242413542D

 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> (179)
1460

>  <Formula> (179)
C14H10F3NO2

>  <MolWeight> (179)
281.2299096

>  <Cat> (179)
S4268

>  <Name> (179)
Flufenamic acid

>  <Synonyms> (179)
N/A

>  <Target> (179)
Immunology & Inflammation related

>  <Form> (179)
free base

>  <CAS> (179)
530-78-9

>  <URL> (179)
http://selleckchem.com/products/flufenamic-acid.html

$$$$
Almorexant HCl.cdx
csChFnd80/09242413542D

 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> (180)
1471

>  <Formula> (180)
C29H32ClF3N2O3

>  <MolWeight> (180)
549.0241896

>  <Cat> (180)
S2160

>  <Name> (180)
Almorexant HCl

>  <Synonyms> (180)
ACT-078573 HCl

>  <Target> (180)
OX Receptor

>  <Form> (180)
Hydrochloride

>  <CAS> (180)
913358-93-7

>  <URL> (180)
http://selleckchem.com/products/almorexant-hcl.html

$$$$
Oxiracetam.cdx
csChFnd80/09242413542D

 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> (181)
1472

>  <Formula> (181)
C6H10N2O3

>  <MolWeight> (181)
158.1552

>  <Cat> (181)
S4270

>  <Name> (181)
Oxiracetam

>  <Synonyms> (181)
ISF 2522

>  <Target> (181)
GABA Receptor

>  <Form> (181)
free base

>  <CAS> (181)
62613-82-5

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

$$$$
Tenatoprazole.cdx
csChFnd80/09242413542D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4303    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833    0.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    2.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4095    1.3854    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.1087    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104    0.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2098    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6096    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2096    3.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  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
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (182)
1474

>  <Formula> (182)
C16H18N4O3S

>  <MolWeight> (182)
346.40412

>  <Cat> (182)
S4212

>  <Name> (182)
Tenatoprazole

>  <Synonyms> (182)
TU-199,STU-Na

>  <Target> (182)
ATPase,Proton Pump

>  <Form> (182)
free base

>  <CAS> (182)
113712-98-4

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

$$$$
Meclofenoxate HCl.cdx
csChFnd80/09242413542D

 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> (183)
1476

>  <Formula> (183)
C12H17Cl2NO3

>  <MolWeight> (183)
294.17428

>  <Cat> (183)
S4280

>  <Name> (183)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (183)
Centrophenoxine

>  <Target> (183)
Transferase

>  <Form> (183)
Hydrochloride

>  <CAS> (183)
3685-84-5

>  <URL> (183)
http://selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Chloroprocaine hydrochloride.cdx
csChFnd80/09242413542D

 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> (184)
1479

>  <Formula> (184)
C13H20Cl2N2O2

>  <MolWeight> (184)
307.2161

>  <Cat> (184)
S4284

>  <Name> (184)
Chloroprocaine HCl

>  <Synonyms> (184)
N/A

>  <Target> (184)
Sodium Channel

>  <Form> (184)
Hydrochloride

>  <CAS> (184)
3858-89-7

>  <URL> (184)
http://selleckchem.com/products/chloroprocaine-hci.html

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/09242413542D

 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
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  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> (185)
1489

>  <Formula> (185)
C21H28ClNO

>  <MolWeight> (185)
345.90612

>  <Cat> (185)
S4292

>  <Name> (185)
Diphenidol HCl

>  <Synonyms> (185)
Diphenidol hydrochloride

>  <Target> (185)
AChR

>  <Form> (185)
Hydrochloride

>  <CAS> (185)
3254-89-5

>  <URL> (185)
http://selleckchem.com/products/diphenidol-hcl.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/09242413542D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  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
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    4.9980    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
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (186)
1491

>  <Formula> (186)
C13H22ClN3O

>  <MolWeight> (186)
271.78628

>  <Cat> (186)
S4294

>  <Name> (186)
Procainamide HCl

>  <Synonyms> (186)
N/A

>  <Target> (186)
DNA Methyltransferase,Sodium Channel

>  <Form> (186)
Hydrochloride

>  <CAS> (186)
614-39-1

>  <URL> (186)
http://selleckchem.com/products/procainamide-hcl.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/09242413542D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    7.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    9.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    8.9747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   10.4421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    6.3798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    8.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809    8.2578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    3.4405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5484    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    2.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0076    1.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    3.9653    0.0000 H   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
  7 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
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  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
 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (187)
1494

>  <Formula> (187)
C17H17ClF6N2O

>  <MolWeight> (187)
414.7730992

>  <Cat> (187)
S4420

>  <Name> (187)
Mefloquine HCl

>  <Synonyms> (187)
Mefloquin hydrochloride

>  <Target> (187)
Anti-infection

>  <Form> (187)
Hydrochloride

>  <CAS> (187)
51773-92-3

>  <URL> (187)
http://selleckchem.com/products/mefloquine-hcl.html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/09242413542D

 67 68  0  0  0  0  0  0  0  0999 V2000
    2.6124    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4706    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1079    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3204    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3204    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    3.5049    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
    2.8000    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1039    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1039    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0997    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6748    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2457    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2457    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0333    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6084    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3960    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1835    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.3960    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3163    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3163    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.5288    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3163    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9163    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7163    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2415    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2415    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8124    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9160    7.7341    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  0  0  0  0
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 38 43  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 37 53  1  0  0  0  0
 35 54  1  0  0  0  0
 54 55  1  0  0  0  0
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 64 53  1  0  0  0  0
 62 65  1  0  0  0  0
 48 66  1  6  0  0  0
M  END
>  <Mol_ID> (188)
1503

>  <Formula> (188)
C44H54CaF2N6O12S2

>  <MolWeight> (188)
1001.1373664

>  <Cat> (188)
S2169

>  <Name> (188)
Rosuvastatin (ZD4522) calcium

>  <Synonyms> (188)
ZD4522 calcium

>  <Target> (188)
COVID-19,HMG-CoA Reductase

>  <Form> (188)
Calcium salt

>  <CAS> (188)
147098-20-2

>  <URL> (188)
http://selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Nitenpyram.cdx
csChFnd80/09242413542D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (189)
1507

>  <Formula> (189)
C11H15ClN4O2

>  <MolWeight> (189)
270.7154

>  <Cat> (189)
S4422

>  <Name> (189)
Nitenpyram

>  <Synonyms> (189)
Bestguard,Capstar

>  <Target> (189)
AChR,Parasite

>  <Form> (189)
free base

>  <CAS> (189)
150824-47-8

>  <URL> (189)
http://selleckchem.com/products/nitenpyram.html

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/09242413542D

 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
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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    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
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  9 10  1  0  0  0  0
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  7 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 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> (190)
1513

>  <Formula> (190)
C18H29ClN2O

>  <MolWeight> (190)
324.88866

>  <Cat> (190)
S4061

>  <Name> (190)
Levobupivacaine HCl

>  <Synonyms> (190)
(S)-(-)-Bupivacaine HCl

>  <Target> (190)
Sodium Channel

>  <Form> (190)
Hydrochloride

>  <CAS> (190)
27262-48-2

>  <URL> (190)
http://selleckchem.com/products/lvobupivacaine-hcl.html

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/09242413542D

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    9.9779    8.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1904    9.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3986    8.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6238    6.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8362    7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0444    6.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2526    7.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4325    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3229    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    6.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    8.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    7.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    5.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    9.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3266    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  9 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 28 34  2  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 38 39  2  0  0  0  0
 39 33  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (191)
1518

>  <Formula> (191)
C29H36N6O6

>  <MolWeight> (191)
564.63274

>  <Cat> (191)
S2229

>  <Name> (191)
Eltrombopag (SB497115) Olamine

>  <Synonyms> (191)
SB-497115-GR, Revolade, Promacta,Promacta Olamine

>  <Target> (191)
TpoR

>  <Form> (191)
diolamine

>  <CAS> (191)
496775-62-3

>  <URL> (191)
http://selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/09242413542D

 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
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   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
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   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
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 50 51  1  0  0  0  0
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 49 31  1  6  0  0  0
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M  END
>  <Mol_ID> (192)
1532

>  <Formula> (192)
C46H60N4O13S

>  <MolWeight> (192)
909.0526

>  <Cat> (192)
S4505

>  <Name> (192)
Vinblastine (NSC-49842) sulfate

>  <Synonyms> (192)
Vincaleukoblastine sulfate salt, 29060-LE, Exal, Velban, Velbe

>  <Target> (192)
AChR,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (192)
sulfate

>  <CAS> (192)
143-67-9

>  <URL> (192)
http://selleckchem.com/products/vinblastine-sulfate.html

$$$$
Fenbufen.cdx
csChFnd80/09242413542D

 19 20  0  0  0  0  0  0  0  0999 V2000
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   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
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M  END
>  <Mol_ID> (193)
1541

>  <Formula> (193)
C16H14O3

>  <MolWeight> (193)
254.28056

>  <Cat> (193)
S4526

>  <Name> (193)
Fenbufen

>  <Synonyms> (193)
Lederfen, CL-82204

>  <Target> (193)
COX

>  <Form> (193)
free base

>  <CAS> (193)
36330-85-5

>  <URL> (193)
http://selleckchem.com/products/fenbufen.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/09242413542D

 25 27  0  0  0  0  0  0  0  0999 V2000
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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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 11 14  2  0  0  0  0
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 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
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 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> (194)
1542

>  <Formula> (194)
C20H19NO4

>  <MolWeight> (194)
337.36916

>  <Cat> (194)
S2857

>  <Name> (194)
(-)-Dizocilpine (MK 801) Maleate

>  <Synonyms> (194)
C13737

>  <Target> (194)
NMDAR

>  <Form> (194)
maleate

>  <CAS> (194)
121917-57-5

>  <URL> (194)
http://selleckchem.com/products/--mk-801-maleate.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/09242413542D

 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
    2.4341    7.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
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  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
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 18 10  1  0  0  0  0
  1 19  1  0  0  0  0
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 10 20  1  1  0  0  0
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 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (195)
1543

>  <Formula> (195)
C20H19NO4

>  <MolWeight> (195)
337.36916

>  <Cat> (195)
S2876

>  <Name> (195)
(+)-Dizocilpine (MK 801) Maleate

>  <Synonyms> (195)
N/A

>  <Target> (195)
NMDAR

>  <Form> (195)
maleate

>  <CAS> (195)
77086-22-7

>  <URL> (195)
http://selleckchem.com/products/mk-801-maleate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/09242413542D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
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    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   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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  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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  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  6  0  0  0
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M  END
>  <Mol_ID> (196)
1545

>  <Formula> (196)
C17H18N3NaO3S

>  <MolWeight> (196)
367.39789

>  <Cat> (196)
S2233

>  <Name> (196)
Esomeprazole sodium

>  <Synonyms> (196)
(S)-Omeprazole sodium, (-)-Omeprazole sodium

>  <Target> (196)
ATPase

>  <Form> (196)
Sodium salt

>  <CAS> (196)
161796-78-7

>  <URL> (196)
http://selleckchem.com/products/esomeprazole-sodium.html

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/09242413542D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5497    6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   12.5001    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    6.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    9.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    7.5694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.2844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   12.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2454    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  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 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 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
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 25 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (197)
1546

>  <Formula> (197)
C34H36MgN6O6S2

>  <MolWeight> (197)
713.12124

>  <Cat> (197)
S1743

>  <Name> (197)
Esomeprazole magnesium

>  <Synonyms> (197)
NEXIUM

>  <Target> (197)
ATPase,Proton Pump

>  <Form> (197)
Magnesium salt

>  <CAS> (197)
161973-10-0

>  <URL> (197)
http://selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/09242413542D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  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 11  1  0  0  0  0
  8  9  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
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (198)
1564

>  <Formula> (198)
C16H14F2N3NaO4S

>  <MolWeight> (198)
405.3516364

>  <Cat> (198)
S4538

>  <Name> (198)
Pantoprazole sodium

>  <Synonyms> (198)
SKF96022 sodium, BY-1023 sodium

>  <Target> (198)
ATPase,Proton Pump

>  <Form> (198)
Free Base

>  <CAS> (198)
138786-67-1

>  <URL> (198)
http://selleckchem.com/products/pantoprazole-sodium.html

$$$$
Methylene Blue.cdx
csChFnd80/09242413542D

 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> (199)
1566

>  <Formula> (199)
C16H18ClN3S

>  <MolWeight> (199)
319.85222

>  <Cat> (199)
S4535

>  <Name> (199)
Methylene Blue

>  <Synonyms> (199)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (199)
Dyes,Guanylate Cyclase,Microtubule Associated

>  <Form> (199)
free base

>  <CAS> (199)
61-73-4

>  <URL> (199)
http://selleckchem.com/products/methylene-blue.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/09242413542D

 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> (200)
1577

>  <Formula> (200)
C10H16O

>  <MolWeight> (200)
152.23344

>  <Cat> (200)
S4516

>  <Name> (200)
(+)-Camphor

>  <Synonyms> (200)
D-(+)-camphor, (1R)-(+)-camphor

>  <Target> (200)
Fungal,TRP Channel

>  <Form> (200)
free base

>  <CAS> (200)
464-49-3

>  <URL> (200)
http://selleckchem.com/products/positive-rotation-camphor.html

$$$$
Urethane.cdx
csChFnd80/09242413542D

  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> (201)
1582

>  <Formula> (201)
C3H7NO2

>  <MolWeight> (201)
89.09318

>  <Cat> (201)
S4544

>  <Name> (201)
Urethane

>  <Synonyms> (201)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (201)
Bacterial

>  <Form> (201)
free base

>  <CAS> (201)
51-79-6

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

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/09242413542D

 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> (202)
1583

>  <Formula> (202)
C36H42ClN3O6

>  <MolWeight> (202)
648.18818

>  <Cat> (202)
S4597

>  <Name> (202)
Lercanidipine hydrochloride

>  <Synonyms> (202)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (202)
Calcium Channel

>  <Form> (202)
hydrochloride

>  <CAS> (202)
132866-11-6

>  <URL> (202)
http://selleckchem.com/products/lercanidipine-hydrochloride.html

$$$$
S4587 Dithranol.cdx
csChFnd80/09242413542D

 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> (203)
1587

>  <Formula> (203)
C6H10N4

>  <MolWeight> (203)
138.1704

>  <Cat> (203)
S4587

>  <Name> (203)
Pentylenetetrazol

>  <Synonyms> (203)
Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (203)
GABA Receptor

>  <Form> (203)
Free Base

>  <CAS> (203)
54-95-5

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

$$$$
S4583 Butamben.cdx
csChFnd80/09242413542D

 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> (204)
1591

>  <Formula> (204)
C11H15NO2

>  <MolWeight> (204)
193.2423

>  <Cat> (204)
S4583

>  <Name> (204)
Butamben

>  <Synonyms> (204)
Butyl 4-aminobenzoate

>  <Target> (204)
Potassium Channel

>  <Form> (204)
free base

>  <CAS> (204)
94-25-7

>  <URL> (204)
http://selleckchem.com/products/butamben.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/09242413542D

 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> (205)
1597

>  <Formula> (205)
C8H7ClN2O2S

>  <MolWeight> (205)
230.67138

>  <Cat> (205)
S4630

>  <Name> (205)
Diazoxide

>  <Synonyms> (205)
Sch-6783, SRG-95213, Proglycem

>  <Target> (205)
ADC Cytotoxin,Potassium Channel

>  <Form> (205)
free base

>  <CAS> (205)
364-98-7

>  <URL> (205)
http://selleckchem.com/products/diazoxide.html

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/09242413542D

 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> (206)
1600

>  <Formula> (206)
C7H11NO2

>  <MolWeight> (206)
141.16774

>  <Cat> (206)
S4626

>  <Name> (206)
Ethosuximide

>  <Synonyms> (206)
Zarontin

>  <Target> (206)
Calcium Channel

>  <Form> (206)
free base

>  <CAS> (206)
77-67-8

>  <URL> (206)
http://selleckchem.com/products/ethosuximide.html

$$$$
S4640 Lesinurad.cdx
csChFnd80/09242413542D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.2704    7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    8.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    8.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    7.2027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  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
 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 20  1  0  0  0  0
 11 20  2  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 14 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (207)
1602

>  <Formula> (207)
C17H14BrN3O2S

>  <MolWeight> (207)
404.28096

>  <Cat> (207)
S4640

>  <Name> (207)
Lesinurad

>  <Synonyms> (207)
RDEA 594, RDEA-594, RDEA594

>  <Target> (207)
OAT

>  <Form> (207)
free base

>  <CAS> (207)
878672-00-5

>  <URL> (207)
http://selleckchem.com/products/lesinurad.html

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/09242413542D

 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
    0.6580    7.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (208)
1615

>  <Formula> (208)
C17H16N2O3

>  <MolWeight> (208)
296.32054

>  <Cat> (208)
S4657

>  <Name> (208)
Eslicarbazepine Acetate

>  <Synonyms> (208)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (208)
BACE,Sodium Channel

>  <Form> (208)
free base

>  <CAS> (208)
236395-14-5

>  <URL> (208)
http://selleckchem.com/products/eslicarbazepine-acetate.html

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/09242413542D

 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> (209)
1633

>  <Formula> (209)
C20H26ClNO2S2

>  <MolWeight> (209)
412.00894

>  <Cat> (209)
S4661

>  <Name> (209)
Tiagabine hydrochloride

>  <Synonyms> (209)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (209)
GABA Receptor

>  <Form> (209)
hydrochloride

>  <CAS> (209)
145821-59-6

>  <URL> (209)
http://selleckchem.com/products/tiagabine-hydrochloride.html

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/09242413542D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    5.8354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7893    6.1292    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
    8.3761    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    7.0401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7221    8.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3870    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    7.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   10.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398    3.7233    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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  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
 10 16  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
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (210)
1635

>  <Formula> (210)
C20H26N2O2

>  <MolWeight> (210)
326.43264

>  <Cat> (210)
S4658

>  <Name> (210)
Hydroquinidine

>  <Synonyms> (210)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (210)
Others

>  <Form> (210)
free base

>  <CAS> (210)
1435-55-8

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

$$$$

csChFnd80/09242413542D

 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> (211)
1638

>  <Formula> (211)
C14H9N4NaO5R

>  <MolWeight> (211)
336.23483

>  <Cat> (211)
S4648

>  <Name> (211)
Dantrolene sodium hemiheptahydrate

>  <Synonyms> (211)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (211)
Calcium Channel

>  <Form> (211)
Sodium salt hemiheptahydrate

>  <CAS> (211)
24868-20-0

>  <URL> (211)
https://www.selleckchem.com/products/dantrolene-sodium-s4648.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/09242413542D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    0.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1171    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339    2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.7037    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
  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
 10 12  2  0  0  0  0
 11 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
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (212)
1643

>  <Formula> (212)
C18H20N3NaO3S

>  <MolWeight> (212)
381.42447

>  <Cat> (212)
S4665

>  <Name> (212)
Rabeprazole sodium

>  <Synonyms> (212)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (212)
Proton Pump

>  <Form> (212)
sodium salt

>  <CAS> (212)
117976-90-6

>  <URL> (212)
https://www.selleckchem.com/products/rabeprazole-sodium.html

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/09242413542D

 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> (213)
1648

>  <Formula> (213)
C9H12ClNO2

>  <MolWeight> (213)
201.65008

>  <Cat> (213)
S4669

>  <Name> (213)
Benzocaine hydrochloride

>  <Synonyms> (213)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (213)
Sodium Channel

>  <Form> (213)
hydrochloride

>  <CAS> (213)
23239-88-5

>  <URL> (213)
http://selleckchem.com/products/benzocaine-hydrochloride.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/09242413542D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 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> (214)
1649

>  <Formula> (214)
C14H23ClN2O

>  <MolWeight> (214)
270.79822

>  <Cat> (214)
S4667

>  <Name> (214)
Lidocaine hydrochloride

>  <Synonyms> (214)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (214)
EGFR

>  <Form> (214)
hydrochloride

>  <CAS> (214)
73-78-9

>  <URL> (214)
http://selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/09242413542D

 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
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    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
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    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
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    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
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  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
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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
  9 11  1  0  0  0  0
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  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> (215)
1650

>  <Formula> (215)
C19H27NO3

>  <MolWeight> (215)
317.42258

>  <Cat> (215)
S1789

>  <Name> (215)
Tetrabenazine (Xenazine)

>  <Synonyms> (215)
Xenazine,Ro 1-9569

>  <Target> (215)
Dopamine Receptor

>  <Form> (215)
free base

>  <CAS> (215)
58-46-8

>  <URL> (215)
http://selleckchem.com/products/Tetrabenazine(Nitoman).html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/09242413542D

 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
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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 10 16  2  0  0  0  0
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 13 18  1  0  0  0  0
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 21 22  2  0  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (216)
1660

>  <Formula> (216)
C26H28N2

>  <MolWeight> (216)
368.51392

>  <Cat> (216)
S4727

>  <Name> (216)
Cinnarizine

>  <Synonyms> (216)
Stugeron, Dimitronal, Stutgin, Cinarizine

>  <Target> (216)
Calcium Channel

>  <Form> (216)
free base

>  <CAS> (216)
298-57-7

>  <URL> (216)
http://selleckchem.com/products/cinnarizine.html

$$$$
S4716 Evans Blue.cdx
csChFnd80/09242413542D

 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
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   25.1900    6.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9840    3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9168    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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 57 58  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (217)
1661

>  <Formula> (217)
C34H24N6Na4O14S4

>  <MolWeight> (217)
960.80524

>  <Cat> (217)
S4716

>  <Name> (217)
Evans Blue

>  <Synonyms> (217)
Direct Blue 53,C.I.23860

>  <Target> (217)
GluR

>  <Form> (217)
sodium salt

>  <CAS> (217)
314-13-6

>  <URL> (217)
http://selleckchem.com/products/evans-blue.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/09242413542D

 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> (218)
1663

>  <Formula> (218)
C10H7NO3

>  <MolWeight> (218)
189.16748

>  <Cat> (218)
S4719

>  <Name> (218)
Kynurenic acid

>  <Synonyms> (218)
Quinurenic acid, Kynurenate

>  <Target> (218)
NMDAR

>  <Form> (218)
free base

>  <CAS> (218)
492-27-3

>  <URL> (218)
http://selleckchem.com/products/kynurenic-acid.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/09242413542D

 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> (219)
1669

>  <Formula> (219)
C10H20O

>  <MolWeight> (219)
156.2652

>  <Cat> (219)
S4714

>  <Name> (219)
(-)-Menthol

>  <Synonyms> (219)
L-Menthol, Levomenthol, Menthomenthol, Menthacamphor

>  <Target> (219)
TRP Channel

>  <Form> (219)
free base

>  <CAS> (219)
2216-51-5

>  <URL> (219)
http://selleckchem.com/products/-menthol.html

$$$$
Pantoprazole.cdx
csChFnd80/09242413542D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 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
  8 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
 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 17  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (220)
1673

>  <Formula> (220)
C16H15F2N3O4S

>  <MolWeight> (220)
383.3698064

>  <Cat> (220)
S2105

>  <Name> (220)
Pantoprazole

>  <Synonyms> (220)
SKFSKF96022, BY-1023

>  <Target> (220)
ATPase,Proton Pump

>  <Form> (220)
free base

>  <CAS> (220)
102625-70-7

>  <URL> (220)
http://selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4734 Retigabine 2HCl.cdx
csChFnd80/09242413542D

 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
   16.1667    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5916    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8040    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0164    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6538    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   25.2169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.2169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 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
 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> (221)
1682

>  <Formula> (221)
C16H20Cl2FN3O2

>  <MolWeight> (221)
376.2533032

>  <Cat> (221)
S4734

>  <Name> (221)
Retigabine 2HCl

>  <Synonyms> (221)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid (2HCl), D-23129 2HCl

>  <Target> (221)
Potassium Channel

>  <Form> (221)
dihydrochloride

>  <CAS> (221)
150812-13-8

>  <URL> (221)
http://selleckchem.com/products/retigabine-2hcl.html

$$$$
S4733 Retigabine.cdx
csChFnd80/09242413542D

 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
    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
    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
    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
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
   13.3368    0.0000    0.0000 F   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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  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
 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
 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> (222)
1684

>  <Formula> (222)
C16H18FN3O2

>  <MolWeight> (222)
303.3314232

>  <Cat> (222)
S4733

>  <Name> (222)
Retigabine

>  <Synonyms> (222)
D-23129, N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid

>  <Target> (222)
Potassium Channel

>  <Form> (222)
free base

>  <CAS> (222)
150812-12-7

>  <URL> (222)
http://selleckchem.com/products/retigabine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/09242413542D

 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
    4.8908    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0821    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    5.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6198    3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    2.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    3.4730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8908    5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    6.0168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0821    6.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4657    4.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    2.0611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4484    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    4.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0011    7.3214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4484    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3354    7.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2589    6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (223)
1687

>  <Formula> (223)
C30H52O3

>  <MolWeight> (223)
460.73208

>  <Cat> (223)
S4746

>  <Name> (223)
(20S)-Protopanaxadiol

>  <Synonyms> (223)
20-Epiprotopanaxadiol

>  <Target> (223)
P-gp

>  <Form> (223)
free base

>  <CAS> (223)
30636-90-9

>  <URL> (223)
http://selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/09242413542D

 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> (224)
1697

>  <Formula> (224)
C21H30O4

>  <MolWeight> (224)
346.4605

>  <Cat> (224)
S4752

>  <Name> (224)
Corticosterone (NSC-9705)

>  <Synonyms> (224)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (224)
Glucocorticoid Receptor

>  <Form> (224)
free base

>  <CAS> (224)
50-22-6

>  <URL> (224)
http://selleckchem.com/products/corticosterone.html

$$$$
S4751 Cisapride.cdx
csChFnd80/09242413542D

 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> (225)
1698

>  <Formula> (225)
C23H31ClFN3O5

>  <MolWeight> (225)
483.9607432

>  <Cat> (225)
S4751

>  <Name> (225)
Cisapride hydrate

>  <Synonyms> (225)
Propulsid, Alimix, Propulsin, Enteropride, Kinestase

>  <Target> (225)
5-HT Receptor

>  <Form> (225)
hydrate

>  <CAS> (225)
260779-88-2

>  <URL> (225)
https://www.selleckchem.com/products/cisapride-hydrate.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/09242413542D

 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> (226)
1715

>  <Formula> (226)
C19H22ClN

>  <MolWeight> (226)
299.83768

>  <Cat> (226)
S3698

>  <Name> (226)
Nortriptyline hydrochloride

>  <Synonyms> (226)
Desitriptyline HCl, ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (226)
Autophagy

>  <Form> (226)
hydrochloride

>  <CAS> (226)
894-71-3

>  <URL> (226)
http://selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3700 DHBP (dibromide).cdx
csChFnd80/09242413542D

 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> (227)
1716

>  <Formula> (227)
C24H38Br2N2

>  <MolWeight> (227)
514.37992

>  <Cat> (227)
S3700

>  <Name> (227)
DHBP dibromide

>  <Synonyms> (227)
1,1'-diheptyl-4,4'-bipyridinium dibromide

>  <Target> (227)
Calcium Channel,Dyes

>  <Form> (227)
dibromide

>  <CAS> (227)
6159-05-3

>  <URL> (227)
http://selleckchem.com/products/dhbp-dibromide.html

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/09242413542D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    3.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    4.2223    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
M  END
>  <Mol_ID> (228)
1719

>  <Formula> (228)
C4H7NO2

>  <MolWeight> (228)
101.10388

>  <Cat> (228)
S3699

>  <Name> (228)
2,3-Butanedione-2-monoxime

>  <Synonyms> (228)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (228)
MLCK

>  <Form> (228)
free base

>  <CAS> (228)
57-71-6

>  <URL> (228)
http://selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/09242413542D

 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
    1.2082    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (229)
1720

>  <Formula> (229)
C15H10O3

>  <MolWeight> (229)
238.2381

>  <Cat> (229)
S3634

>  <Name> (229)
6-Hydroxyflavone (6-HF)

>  <Synonyms> (229)
N/A

>  <Target> (229)
GABA Receptor

>  <Form> (229)
free base

>  <CAS> (229)
6665-83-4

>  <URL> (229)
http://selleckchem.com/products/6-hydroxyflavone-6-hf.html

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/09242413542D

 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> (230)
1732

>  <Formula> (230)
C7H5NO4

>  <MolWeight> (230)
167.1189

>  <Cat> (230)
S3624

>  <Name> (230)
Quinolinic acid

>  <Synonyms> (230)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (230)
NMDAR

>  <Form> (230)
free base

>  <CAS> (230)
89-00-9

>  <URL> (230)
http://selleckchem.com/products/quinolinic-acid.html

$$$$
S3627 Tryptamine.cdx
csChFnd80/09242413542D

 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> (231)
1735

>  <Formula> (231)
C10H12N2

>  <MolWeight> (231)
160.21568

>  <Cat> (231)
S3627

>  <Name> (231)
Tryptamine

>  <Synonyms> (231)
N/A

>  <Target> (231)
TAAR

>  <Form> (231)
free base

>  <CAS> (231)
61-54-1

>  <URL> (231)
http://selleckchem.com/products/tryptamine.html

$$$$
S3674 Levamlodipine.cdx
csChFnd80/09242413542D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6198    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    2.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9910    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765    2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    4.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018    0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    2.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126    2.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143    4.9443    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0828    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    5.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251    0.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8594    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6108    2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233    0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8341    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    7.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  6  0  0  0
 13  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
 16  5  1  0  0  0  0
 12  7  2  0  0  0  0
 14  7  1  0  0  0  0
 11  8  2  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 19  9  2  0  0  0  0
 17 10  1  0  0  0  0
 21 10  2  0  0  0  0
 20 13  1  0  0  0  0
 25 14  1  0  0  0  0
 23 15  1  0  0  0  0
 18 22  1  0  0  0  0
 26 19  1  0  0  0  0
 24 20  1  0  0  0  0
 28 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (232)
1748

>  <Formula> (232)
C20H25ClN2O5

>  <MolWeight> (232)
408.8759

>  <Cat> (232)
S3674

>  <Name> (232)
Levamlodipine

>  <Synonyms> (232)
S-amlodipine

>  <Target> (232)
Calcium Channel

>  <Form> (232)
free base

>  <CAS> (232)
103129-82-4

>  <URL> (232)
http://selleckchem.com/products/levamlodipine.html

$$$$
S3713 Moxidectin.cdx
csChFnd80/09242413542D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.4539   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6708    9.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539    8.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539   11.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968   11.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   10.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2370    7.9647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6306   12.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8474   11.4615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1146    9.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202    8.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632    6.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306   13.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834   10.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2637   10.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2327    8.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    5.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181   14.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   10.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    4.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1108    6.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   13.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   10.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6534    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    5.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6534    5.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    7.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    6.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5227    0.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   12.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5308    9.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6799   10.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0488   12.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8848    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
 29 36  2  0  0  0  0
 31 37  1  0  0  0  0
 31 34  1  0  0  0  0
 32 38  1  0  0  0  0
 33 35  1  0  0  0  0
 36 39  1  0  0  0  0
 38 39  2  0  0  0  0
 24 42  1  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 45  1  6  0  0  0
 32 46  1  6  0  0  0
 34 47  1  1  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (233)
1755

>  <Formula> (233)
C37H53NO8

>  <MolWeight> (233)
639.81862

>  <Cat> (233)
S3713

>  <Name> (233)
Moxidectin

>  <Synonyms> (233)
Milbemycin B

>  <Target> (233)
Parasite

>  <Form> (233)
free base

>  <CAS> (233)
113507-06-5

>  <URL> (233)
http://selleckchem.com/products/moxidectin.html

$$$$
S3663 Afloqualone.cdx
csChFnd80/09242413542D

 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
    8.5232    4.1713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    4.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (234)
1778

>  <Formula> (234)
C16H14FN3O

>  <MolWeight> (234)
283.3002632

>  <Cat> (234)
S3663

>  <Name> (234)
Afloqualone

>  <Synonyms> (234)
HQ-495

>  <Target> (234)
GABA Receptor

>  <Form> (234)
free base

>  <CAS> (234)
56287-74-2

>  <URL> (234)
http://selleckchem.com/products/afloqualone.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/09242413542D

 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> (235)
1784

>  <Formula> (235)
C7H22Cl3N3

>  <MolWeight> (235)
254.62868

>  <Cat> (235)
S3653

>  <Name> (235)
Spermidine trihydrochloride

>  <Synonyms> (235)
4-Azaoctamethylenediamine trihydrochloride

>  <Target> (235)
Autophagy,NMDAR

>  <Form> (235)
trihydrochloride

>  <CAS> (235)
334-50-9

>  <URL> (235)
http://selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3682 Ethyl 3-Aminobenzoate methanesulfonate.cdx
csChFnd80/09242413542D

 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> (236)
1795

>  <Formula> (236)
C10H15NO5S

>  <MolWeight> (236)
261.2948

>  <Cat> (236)
S3682

>  <Name> (236)
Ethyl 3-Aminobenzoate methanesulfonate

>  <Synonyms> (236)
Ethyl m-Aminobenzoate, NSC 93790, Tricaine methanesulfonate

>  <Target> (236)
Calcium Channel

>  <Form> (236)
methanesulfonate

>  <CAS> (236)
886-86-2

>  <URL> (236)
http://selleckchem.com/products/ethyl-3-aminobenzoate-methanesulfonate.html

$$$$
S3628 BHQ.cdx
csChFnd80/09242413542D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  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
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (237)
1809

>  <Formula> (237)
C14H22O2

>  <MolWeight> (237)
222.32328

>  <Cat> (237)
S3628

>  <Name> (237)
BHQ

>  <Synonyms> (237)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (237)
ADC Cytotoxin,ATPase

>  <Form> (237)
free base

>  <CAS> (237)
88-58-4

>  <URL> (237)
http://selleckchem.com/products/bhq.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/09242413542D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 17 32  1  6  0  0  0
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 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
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 30 31  2  0  0  0  0
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 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  6  0  0  0
 39 45  1  0  0  0  0
 40 46  2  0  0  0  0
 41 45  2  0  0  0  0
 42 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 58  1  6  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (238)
1815

>  <Formula> (238)
C40H54N4O10S

>  <MolWeight> (238)
782.94256

>  <Cat> (238)
S3751

>  <Name> (238)
Quinidine hemisulfate hydrate

>  <Synonyms> (238)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (238)
Sodium Channel

>  <Form> (238)
hemisulfate hydrate

>  <CAS> (238)
6591-63-5

>  <URL> (238)
http://selleckchem.com/products/quinidine-sulfate.html

$$$$
Cinchonine.cdx
csChFnd80/09242413542D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2361    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 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  6  0  0  0
 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (239)
1818

>  <Formula> (239)
C19H22N2O

>  <MolWeight> (239)
294.39078

>  <Cat> (239)
S2283

>  <Name> (239)
Cinchonine(LA40221)

>  <Synonyms> (239)
N/A

>  <Target> (239)
5-alpha Reductase

>  <Form> (239)
free base

>  <CAS> (239)
118-10-5

>  <URL> (239)
http://selleckchem.com/products/cinchonine.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/09242413542D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8497    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    3.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    2.4240    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1042    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6038    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5034    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6046    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3042    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3034    3.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.8193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    5.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    5.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.2494    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  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
  9 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 22  1  0  0  0  0
M  END
>  <Mol_ID> (240)
1820

>  <Formula> (240)
C19H18N4O2S

>  <MolWeight> (240)
366.43682

>  <Cat> (240)
S3666

>  <Name> (240)
Ilaprazole

>  <Synonyms> (240)
IY-81149

>  <Target> (240)
ATPase,Proton Pump

>  <Form> (240)
free base

>  <CAS> (240)
172152-36-2

>  <URL> (240)
http://selleckchem.com/products/ilaprazole.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/09242413542D

 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
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  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
 15 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> (241)
1831

>  <Formula> (241)
C16H14O4

>  <MolWeight> (241)
270.27996

>  <Cat> (241)
S3867

>  <Name> (241)
(E)-Cardamonin

>  <Synonyms> (241)
Alpinetin chalcone, cardamomin

>  <Target> (241)
NF-¦ÊB,TRP Channel

>  <Form> (241)
free base

>  <CAS> (241)
19309-14-9

>  <URL> (241)
http://selleckchem.com/products/e-cardamoni.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/09242413542D

 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  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> (242)
1835

>  <Formula> (242)
C10H18O

>  <MolWeight> (242)
154.24932

>  <Cat> (242)
S3959

>  <Name> (242)
(+)-Borneol

>  <Synonyms> (242)
N/A

>  <Target> (242)
GABA Receptor

>  <Form> (242)
free base

>  <CAS> (242)
464-43-7

>  <URL> (242)
http://selleckchem.com/products/positive-rotation-borneol.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/09242413542D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    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    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    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
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    8.4000    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
   12.1244    2.1000    0.0000 C   0  0  0  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
   10.9119    0.0000    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
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    6.0622    4.2000    0.0000 O   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    3.5000    0.0000 C   0  0  0  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
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   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 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  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 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
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 31 32  1  0  0  0  0
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 21 33  1  0  0  0  0
 21 34  1  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  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (243)
1852

>  <Formula> (243)
C30H18O10

>  <MolWeight> (243)
538.45792

>  <Cat> (243)
S3833

>  <Name> (243)
Amentoflavone

>  <Synonyms> (243)
Didemethyl Ginkgetin

>  <Target> (243)
P450 (e.g. CYP17)

>  <Form> (243)
free base

>  <CAS> (243)
1617-53-4

>  <URL> (243)
http://selleckchem.com/products/amentoflavone.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/09242413542D

 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
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    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> (244)
1863

>  <Formula> (244)
C19H17NaO6S

>  <MolWeight> (244)
396.38945

>  <Cat> (244)
S3766

>  <Name> (244)
Tanshinone IIA sulfonate sodium

>  <Synonyms> (244)
N/A

>  <Target> (244)
Calcium Channel,P2 Receptor,P450 (e.g. CYP17)

>  <Form> (244)
sodium salt

>  <CAS> (244)
69659-80-9

>  <URL> (244)
http://selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/09242413542D

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.4854    6.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    8.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6729    7.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8965    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    9.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9124   10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   11.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635   13.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   15.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   15.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   13.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5940   13.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171    6.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922   10.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1853    5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    5.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    4.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    4.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.4308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2709    8.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    6.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    6.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    7.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    6.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9488    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2108    5.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    0.6388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9960    0.6495    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1 19  1  1  0  0  0
  1 20  1  6  0  0  0
 23  1  1  0  0  0  0
  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  1  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 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (245)
1867

>  <Formula> (245)
C28H35KO10

>  <MolWeight> (245)
570.6698

>  <Cat> (245)
S3774

>  <Name> (245)
Dehydroandrographolide Succinate Potasium Salt

>  <Synonyms> (245)
N/A

>  <Target> (245)
Immunology & Inflammation related

>  <Form> (245)
potassium salt

>  <CAS> (245)
76958-99-1

>  <URL> (245)
http://selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
Lappaconitine.cdx
csChFnd80/09242413542D

 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
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    7.7131    7.4580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    6.9026   10.9755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
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 17 35  1  1  0  0  0
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M  END
>  <Mol_ID> (246)
1869

>  <Formula> (246)
C32H44N2O8

>  <MolWeight> (246)
584.70036

>  <Cat> (246)
S2318

>  <Name> (246)
Lappaconitine

>  <Synonyms> (246)
N/A

>  <Target> (246)
Sodium Channel

>  <Form> (246)
free base

>  <CAS> (246)
32854-75-4

>  <URL> (246)
http://selleckchem.com/products/lappaconitine.html

$$$$
S3786 Glabridin.cdx
csChFnd80/09242413542D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6150    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    4.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    4.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (247)
1878

>  <Formula> (247)
C20H20O4

>  <MolWeight> (247)
324.3704

>  <Cat> (247)
S3786

>  <Name> (247)
Glabridin

>  <Synonyms> (247)
Q-100692, KB-289522, LS-176045

>  <Target> (247)
GABA Receptor,PPAR

>  <Form> (247)
free base

>  <CAS> (247)
59870-68-7

>  <URL> (247)
http://selleckchem.com/products/glabridin.html

$$$$
S3911 Veratramine.cdx
csChFnd80/09242413542D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8426    2.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0383    2.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6410    2.1210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1191    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    0.7210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6820    5.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.8013    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
    9.4391    6.5608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8389    6.4828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8020    7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4396    5.2813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5178    7.6423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186    4.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9177    7.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5607    6.3207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9605    6.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    3.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178    7.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  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  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 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  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (248)
1881

>  <Formula> (248)
C27H39NO2

>  <MolWeight> (248)
409.60406

>  <Cat> (248)
S3911

>  <Name> (248)
Veratramine

>  <Synonyms> (248)
NSC 17821, NSC 23880

>  <Target> (248)
Sodium Channel

>  <Form> (248)
free base

>  <CAS> (248)
60-70-8

>  <URL> (248)
http://selleckchem.com/products/veratramine.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/09242413542D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (249)
1898

>  <Formula> (249)
C3H6N2O2

>  <MolWeight> (249)
102.09194

>  <Cat> (249)
S3945

>  <Name> (249)
L-Cycloserine

>  <Synonyms> (249)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (249)
Transferase

>  <Form> (249)
free base

>  <CAS> (249)
339-72-0

>  <URL> (249)
http://selleckchem.com/products/l-cycloserine.html

$$$$
S3883 Protopine.cdx
csChFnd80/09242413542D

 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> (250)
1914

>  <Formula> (250)
C20H19NO5

>  <MolWeight> (250)
353.36856

>  <Cat> (250)
S3883

>  <Name> (250)
Protopine

>  <Synonyms> (250)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (250)
ADC Cytotoxin,Calcium Channel

>  <Form> (250)
free base

>  <CAS> (250)
130-86-9

>  <URL> (250)
http://selleckchem.com/products/protopine.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/09242413542D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   10.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    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
  1 24  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  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  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
 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (251)
1920

>  <Formula> (251)
C20H28O4

>  <MolWeight> (251)
332.43392

>  <Cat> (251)
S3807

>  <Name> (251)
Dehydroandrographolide

>  <Synonyms> (251)
N/A

>  <Target> (251)
Chloride Channel

>  <Form> (251)
free base

>  <CAS> (251)
134418-28-3

>  <URL> (251)
http://selleckchem.com/products/dehydroandrographolide.html

$$$$
S3809 Imperatorin.cdx
csChFnd80/09242413542D

 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> (252)
1922

>  <Formula> (252)
C16H14O4

>  <MolWeight> (252)
270.27996

>  <Cat> (252)
S3809

>  <Name> (252)
Imperatorin

>  <Synonyms> (252)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (252)
Calcium Channel

>  <Form> (252)
free base

>  <CAS> (252)
482-44-0

>  <URL> (252)
http://selleckchem.com/products/imperatorin.html

$$$$

csChFnd80/09242413542D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.5544    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2229    3.9326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2229    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4387    1.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0461    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4387    4.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7903    5.2641    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
    3.4080    0.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4080    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2348    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5348    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    5.7252    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  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  6  0  0  0
  8 16  1  6  0  0  0
  2 17  1  6  0  0  0
 11 18  1  6  0  0  0
 12 18  1  6  0  0  0
  1 19  1  1  0  0  0
  6 20  1  1  0  0  0
  3 21  2  0  0  0  0
  4 22  1  0  0  0  0
  5 23  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 14 26  1  6  0  0  0
M  END
>  <Mol_ID> (253)
1938

>  <Formula> (253)
C20H30O5

>  <MolWeight> (253)
350.4492

>  <Cat> (253)
S3920

>  <Name> (253)
7¦Â-Hydroxylathyrol

>  <Synonyms> (253)
7beta-Hydroxylathyrol, 7-Hydroxylathyrol

>  <Target> (253)
Others

>  <Form> (253)
free base

>  <CAS> (253)
34208-98-5

>  <URL> (253)
http://selleckchem.com/products/7-beta-hydroxylathyrol.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/09242413542D

 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
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   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> (254)
1940

>  <Formula> (254)
C48H82O18

>  <MolWeight> (254)
947.15388

>  <Cat> (254)
S3931

>  <Name> (254)
Ginsenoside Rd

>  <Synonyms> (254)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (254)
Calcium Channel,COX,NF-¦ÊB,NOS,P450 (e.g. CYP17)

>  <Form> (254)
free base

>  <CAS> (254)
52705-93-8

>  <URL> (254)
http://selleckchem.com/products/ginsenoside-rd.html

$$$$
S3907 Bulleyaconi cine A.cdx
csChFnd80/09242413542D

 49 55  0  0  0  0  0  0  0  0999 V2000
    3.8321    5.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5325    3.9457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0774    6.4974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0808    5.8891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8241    6.2113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2385    3.5506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4044    2.8878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7620    2.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9388    5.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023    5.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3034    7.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    5.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    7.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2215    4.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8807    6.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    6.2660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337    7.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4996    8.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7188    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1446    7.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267    0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    8.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421    3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021    2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470    1.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    7.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    1.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    4.9082    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 46  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 47  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  6  0  0  0
  6 14  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  6  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 48  1  1  0  0  0
  9 19  1  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 49  1  1  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  1  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  1  0  0  0
 23 31  1  0  0  0  0
 25 29  1  0  0  0  0
 26 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  1  0  0  0
 32 36  1  0  0  0  0
 32 37  2  0  0  0  0
 33 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  2  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
M  END
>  <Mol_ID> (255)
2002

>  <Formula> (255)
C35H49NO9

>  <MolWeight> (255)
627.76486

>  <Cat> (255)
S3907

>  <Name> (255)
Bulleyaconi cine A

>  <Synonyms> (255)
Bulleyaconitine A

>  <Target> (255)
Sodium Channel

>  <Form> (255)
free base

>  <CAS> (255)
107668-79-1

>  <URL> (255)
http://selleckchem.com/products/bulleyaconi-cine-a.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/09242413542D

 81 88  0  0  0  0  0  0  0  0999 V2000
   13.1660    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    7.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9531    7.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1660   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6332    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997    9.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531    6.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7197    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    9.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6332   10.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023    6.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    7.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   12.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8359   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4450    4.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    4.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8359   12.1085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2523    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5091   12.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0696   12.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2922   13.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498    6.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3638   14.1610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2823   12.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    5.8158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0184    7.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5859   14.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1890   14.8754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4540   12.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    4.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7227    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6099   16.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1765   16.3122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9828   14.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6253   12.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    3.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4889    7.9204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4351   16.9790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7970   16.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   17.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8278   12.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4629    4.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2762    8.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4491   18.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0027   16.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    3.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6078    1.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8679    1.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2307   16.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3430    2.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1717    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4761   16.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399   18.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1717    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6380   16.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4418   18.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0372   18.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6209   18.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8085   16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4658   20.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7919   18.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0190   16.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    7.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    5.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023   11.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005   11.2376    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 78  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 79  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 80  1  1  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 81  1  6  0  0  0
 21 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 29 25  1  1  0  0  0
 30 26  1  1  0  0  0
 27 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  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  6  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  6  0  0  0
 36 43  2  0  0  0  0
 44 37  1  1  0  0  0
 38 45  1  0  0  0  0
 38 46  1  1  0  0  0
 39 47  1  1  0  0  0
 39 45  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  1  0  0  0
 41 48  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
 70 74  1  1  0  0  0
 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (256)
2008

>  <Formula> (256)
C54H92O23

>  <MolWeight> (256)
1109.29448

>  <Cat> (256)
S3924

>  <Name> (256)
Ginsenoside Rb1

>  <Synonyms> (256)
Gypenoside ¢ó

>  <Target> (256)
ATPase,IFN,IRAK,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (256)
free base

>  <CAS> (256)
41753-43-9

>  <URL> (256)
http://selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3851 Camphor.cdx
csChFnd80/09242413542D

 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> (257)
2020

>  <Formula> (257)
C10H16O

>  <MolWeight> (257)
152.23344

>  <Cat> (257)
S3851

>  <Name> (257)
Camphor

>  <Synonyms> (257)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (257)
TRP Channel

>  <Form> (257)
free base

>  <CAS> (257)
76-22-2

>  <URL> (257)
http://selleckchem.com/products/camphor.html

$$$$
S3854 Tetrahydropalmatine hydrochloride.cdx
csChFnd80/09242413542D

 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
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    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> (258)
2021

>  <Formula> (258)
C21H26ClNO4

>  <MolWeight> (258)
391.88844

>  <Cat> (258)
S3854

>  <Name> (258)
Tetrahydropalmatine hydrochloride

>  <Synonyms> (258)
Gindarine hydrochloride, 1-Tetrahydropalmitine HCl

>  <Target> (258)
ADC Cytotoxin,Dopamine Receptor

>  <Form> (258)
hydrochloride

>  <CAS> (258)
6024-85-7

>  <URL> (258)
http://selleckchem.com/products/tetrahydropalmatine-hydrochloride.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/09242413542D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    3.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 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
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  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 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (259)
2037

>  <Formula> (259)
C20H30O3

>  <MolWeight> (259)
318.4504

>  <Cat> (259)
S3905

>  <Name> (259)
Iso-Steviol

>  <Synonyms> (259)
N/A

>  <Target> (259)
Others

>  <Form> (259)
free base

>  <CAS> (259)
27975-19-5

>  <URL> (259)
http://selleckchem.com/products/iso-steviol.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/09242413542D

 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> (260)
2040

>  <Formula> (260)
C19H15N3O

>  <MolWeight> (260)
301.3419

>  <Cat> (260)
S3816

>  <Name> (260)
Dehydroevodiamine

>  <Synonyms> (260)
DHED

>  <Target> (260)
COX,NF-¦ÊB,PGES,ROS

>  <Form> (260)
inner salt

>  <CAS> (260)
67909-49-3

>  <URL> (260)
http://selleckchem.com/products/dehydroevodiamine.html

$$$$
S4787 Methyl syringate.cdx
csChFnd80/09242413542D

 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> (261)
2053

>  <Formula> (261)
C10H12O5

>  <MolWeight> (261)
212.19928

>  <Cat> (261)
S4787

>  <Name> (261)
Methyl syringate

>  <Synonyms> (261)
Syringic Acid Methyl Ester

>  <Target> (261)
TRP Channel

>  <Form> (261)
free base

>  <CAS> (261)
884-35-5

>  <URL> (261)
http://selleckchem.com/products/methyl-syringate.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/09242413542D

 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> (262)
2056

>  <Formula> (262)
C12H16O3

>  <MolWeight> (262)
208.25364

>  <Cat> (262)
S4772

>  <Name> (262)
alpha-Asarone

>  <Synonyms> (262)
trans-Asarone

>  <Target> (262)
GABA Receptor

>  <Form> (262)
free base

>  <CAS> (262)
2883-98-9

>  <URL> (262)
http://selleckchem.com/products/alpha-asarone.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/09242413542D

122132  0  0  0  0  0  0  0  0999 V2000
   12.5946   10.9248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9904   10.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8929   12.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8984    9.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6846   12.1404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6942    9.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5871   13.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4929   12.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    9.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9828   13.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0847   12.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0942    9.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8832   14.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891   13.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8022    8.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946   10.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7808   13.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7980    8.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903   10.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793   15.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891   13.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4853   14.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    8.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076    7.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1809   13.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0770   14.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0993    7.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028    8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9792   15.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   14.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   12.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    7.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865   12.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8780   14.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8110    6.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9042    7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (263)
2075

>  <Formula> (263)
C76H52O46

>  <MolWeight> (263)
1701.19848

>  <Cat> (263)
S3951

>  <Name> (263)
Tannic acid

>  <Synonyms> (263)
Gallotannic acid

>  <Target> (263)
CXCR

>  <Form> (263)
free base

>  <CAS> (263)
1401-55-4

>  <URL> (263)
http://selleckchem.com/products/tannic-acid.html

$$$$
S3977 (-)-Borneol.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (264)
2079

>  <Formula> (264)
C10H18O

>  <MolWeight> (264)
154.24932

>  <Cat> (264)
S3977

>  <Name> (264)
(-)-Borneol

>  <Synonyms> (264)
L-Borneol

>  <Target> (264)
GABA Receptor

>  <Form> (264)
free base

>  <CAS> (264)
464-45-9

>  <URL> (264)
http://selleckchem.com/products/l-borneol.html

$$$$
S4980 Anamorelin.cdx
csChFnd80/09242413542D

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  1  2  1  1  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2 29  1  0  0  0  0
 25  3  1  0  0  0  0
  4 26  1  0  0  0  0
  5 35  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
 22  8  1  0  0  0  0
  8 28  2  0  0  0  0
 11 14  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
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 15 16  2  0  0  0  0
 19 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (265)
2111

>  <Formula> (265)
C31H42N6O3

>  <MolWeight> (265)
546.70358

>  <Cat> (265)
S4980

>  <Name> (265)
Anamorelin

>  <Synonyms> (265)
ONO-7643, RC-1291, ST-1291

>  <Target> (265)
GHSR

>  <Form> (265)
free base

>  <CAS> (265)
249921-19-5

>  <URL> (265)
http://selleckchem.com/products/anamorelin.html

$$$$
S3074 Chlortalidone.cdx
csChFnd80/09242413542D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.7581    3.5690    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4630    3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    2.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    4.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    3.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    5.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    4.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886    6.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5939    3.5842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.3907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8064    2.8842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992    2.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2992    4.8058    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  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
  6 11  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  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  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (266)
2113

>  <Formula> (266)
C14H11ClN2O4S

>  <MolWeight> (266)
338.76614

>  <Cat> (266)
S3074

>  <Name> (266)
Chlorthalidone

>  <Synonyms> (266)
Chlortalidone

>  <Target> (266)
Sodium Channel

>  <Form> (266)
free base

>  <CAS> (266)
77-36-1

>  <URL> (266)
http://selleckchem.com/products/chlorthalidone-chlortalidone.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/09242413542D

  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> (267)
2119

>  <Formula> (267)
C2H5NO3R

>  <MolWeight> (267)
91.066

>  <Cat> (267)
S4989

>  <Name> (267)
AOA hemihydrochloride

>  <Synonyms> (267)
Aminooxyacetic acid hemihydrochloride, Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, Aminooxyacetate hemihydrochloride

>  <Target> (267)
Transferase

>  <Form> (267)
hemihydrochloride

>  <CAS> (267)
2921-14-4

>  <URL> (267)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S4931 Propiverine hydrochloride.cdx
csChFnd80/09242413542D

 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> (268)
2133

>  <Formula> (268)
C23H30ClNO3

>  <MolWeight> (268)
403.9422

>  <Cat> (268)
S4931

>  <Name> (268)
Propiverine hydrochloride

>  <Synonyms> (268)
N/A

>  <Target> (268)
AChR,Calcium Channel

>  <Form> (268)
HCl

>  <CAS> (268)
54556-98-8

>  <URL> (268)
http://selleckchem.com/products/propiverine-hydrochloride.html

$$$$
S4892 Phenibut.cdx
csChFnd80/09242413542D

 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> (269)
2147

>  <Formula> (269)
C10H13NO2

>  <MolWeight> (269)
179.21572

>  <Cat> (269)
S4892

>  <Name> (269)
Phenibut

>  <Synonyms> (269)
Aminophenylbutyric acid, Fenibut, Fenigam, Phenigam, Phenybut, PhGABA, ¦Â-Phenyl-¦Ã-aminobutyric acid, ¦Â-Phenyl-GABA

>  <Target> (269)
GABA Receptor

>  <Form> (269)
free base

>  <CAS> (269)
1078-21-3

>  <URL> (269)
http://selleckchem.com/products/phenibut.html

$$$$
S2501 Pyrantel pamoate.cdx
csChFnd80/09242413542D

 43 47  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   10.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8711    4.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    3.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4401    5.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6506    6.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0793    3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2896    4.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4968    3.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7761    4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7129    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0129    1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6435    2.1512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 43 39  1  0  0  0  0
M  END
>  <Mol_ID> (270)
2153

>  <Formula> (270)
C34H30N2O6S

>  <MolWeight> (270)
594.6768

>  <Cat> (270)
S2501

>  <Name> (270)
Pyrantel Pamoate

>  <Synonyms> (270)
Pyrantel Embonate

>  <Target> (270)
Parasite

>  <Form> (270)
salt

>  <CAS> (270)
22204-24-6

>  <URL> (270)
http://selleckchem.com/products/Pyrantel-pamoate(Pyrantel-embonate).html

$$$$
S4961 3,4,5-Trimethoxycinnamic acid.cdx
csChFnd80/09242413542D

 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
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    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
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  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> (271)
2184

>  <Formula> (271)
C12H14O5

>  <MolWeight> (271)
238.23656

>  <Cat> (271)
S4961

>  <Name> (271)
3,4,5-Trimethoxycinnamic acid

>  <Synonyms> (271)
N/A

>  <Target> (271)
GABA Receptor

>  <Form> (271)
free base

>  <CAS> (271)
90-50-6

>  <URL> (271)
http://selleckchem.com/products/trimethoxycinnamic-acid.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/09242413542D

 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
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   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
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    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
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    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
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 20 14  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 12  1  0  0  0  0
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 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
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 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> (272)
2191

>  <Formula> (272)
C34H38N3O7P

>  <MolWeight> (272)
631.655181

>  <Cat> (272)
S4977

>  <Name> (272)
Efonidipine

>  <Synonyms> (272)
NZ-105

>  <Target> (272)
Calcium Channel

>  <Form> (272)
free base

>  <CAS> (272)
111011-63-3

>  <URL> (272)
http://selleckchem.com/products/efonidipine.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/09242413542D

 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
    9.7164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 18 19  1  0  0  0  0
 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> (273)
2198

>  <Formula> (273)
C18H27NO3

>  <MolWeight> (273)
305.41188

>  <Cat> (273)
S1990

>  <Name> (273)
Capsaicin(Vanilloid)

>  <Synonyms> (273)
Qutenza, Vanilloid

>  <Target> (273)
TRP Channel

>  <CAS> (273)
404-86-4

>  <URL> (273)
http://selleckchem.com/products/capsaicin.html

$$$$
Sodium valproate.cdx
csChFnd80/09242413542D

 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> (274)
2205

>  <Formula> (274)
C8H15NaO2

>  <MolWeight> (274)
166.19327

>  <Cat> (274)
S1168

>  <Name> (274)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (274)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (274)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (274)
Sodium salt

>  <CAS> (274)
1069-66-5

>  <URL> (274)
http://selleckchem.com/products/Sodium-valproate.html

$$$$
S4623 5,5-Dimethyloxazolidine-2,4-dione.cdx
csChFnd80/09242413542D

  9  9  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
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    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
    4.7442    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  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (275)
2206

>  <Formula> (275)
C5H7NO3

>  <MolWeight> (275)
129.11398

>  <Cat> (275)
S4624

>  <Name> (275)
5,5-Dimethyloxazolidine-2,4-dione

>  <Synonyms> (275)
Dimethadione, Dimethyloxazolidinedione, Dimethadion

>  <Target> (275)
Others

>  <Form> (275)
bromide

>  <CAS> (275)
695-53-4

>  <URL> (275)
http://selleckchem.com/products/5-5-dimethyloxazolidine-2-4-dione.html

$$$$
(R)-baclofen.cdx
csChFnd80/09242413542D

 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
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    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
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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 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> (276)
2233

>  <Formula> (276)
C10H12ClNO2

>  <MolWeight> (276)
213.66078

>  <Cat> (276)
S3072

>  <Name> (276)
(R)-baclofen

>  <Synonyms> (276)
STX 209

>  <Target> (276)
GABA Receptor

>  <Form> (276)
free base

>  <CAS> (276)
69308-37-8

>  <URL> (276)
http://selleckchem.com/products/r-baclofen.html

$$$$
Ambroxol HCl.cdx
csChFnd80/09242413542D

 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
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    7.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    2.1000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  6  1  0  0  0  0
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 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
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 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> (277)
2236

>  <Formula> (277)
C13H19Br2ClN2O

>  <MolWeight> (277)
414.56376

>  <Cat> (277)
S3064

>  <Name> (277)
Ambroxol HCl

>  <Synonyms> (277)
N/A

>  <Target> (277)
Sodium Channel

>  <Form> (277)
Hydrochloride

>  <CAS> (277)
23828-92-4

>  <URL> (277)
http://selleckchem.com/products/ambroxol-hcl.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/09242413542D

 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
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    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951   10.4830    0.0000 O   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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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  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
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (278)
2243

>  <Formula> (278)
C19H22ClN5O4

>  <MolWeight> (278)
419.86208

>  <Cat> (278)
S1424

>  <Name> (278)
Prazosin HCl

>  <Synonyms> (278)
cp-12299-1

>  <Target> (278)
Adrenergic Receptor

>  <Form> (278)
Hydrochloride

>  <CAS> (278)
19237-84-4

>  <URL> (278)
http://selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
Vinpocetine.cdx
csChFnd80/09242413542D

 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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    3.6293    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4807    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  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  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
  5  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  9  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
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 14 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 10 25  1  6  0  0  0
 16 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (279)
2248

>  <Formula> (279)
C22H26N2O2

>  <MolWeight> (279)
350.45404

>  <Cat> (279)
S2110

>  <Name> (279)
Vinpocetine

>  <Synonyms> (279)
RGH-4405,Ethyl apovincaminate,AY 27255

>  <Target> (279)
Sodium Channel

>  <Form> (279)
free base

>  <CAS> (279)
42971-09-5

>  <URL> (279)
http://selleckchem.com/products/vinpocetine-cavinton.html

$$$$
GW 9508.cdx
csChFnd80/09242413542D

 26 28  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  1  1  0  0  0  0
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  4  5  1  0  0  0  0
 13  4  1  0  0  0  0
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 20  5  1  0  0  0  0
  6 16  1  0  0  0  0
 15  6  2  0  0  0  0
  7 12  1  0  0  0  0
 14  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 14  1  0  0  0  0
 17 10  2  0  0  0  0
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 21 12  2  0  0  0  0
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 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (280)
2265

>  <Formula> (280)
C22H21NO3

>  <MolWeight> (280)
347.40704

>  <Cat> (280)
S8014

>  <Name> (280)
GW9508

>  <Synonyms> (280)
N/A

>  <Target> (280)
GPR

>  <Form> (280)
free base

>  <CAS> (280)
885101-89-3

>  <URL> (280)
http://selleckchem.com/products/gw9508.html

$$$$
TAK-438.cdx
csChFnd80/09242413542D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.8201    2.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6983    4.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4859    4.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (281)
2266

>  <Formula> (281)
C21H20FN3O6S

>  <MolWeight> (281)
461.4634032

>  <Cat> (281)
S8016

>  <Name> (281)
Vonoprazan Fumarate (TAK-438)

>  <Synonyms> (281)
N/A

>  <Target> (281)
Potassium Channel

>  <Form> (281)
Fumarate

>  <CAS> (281)
1260141-27-2

>  <URL> (281)
http://selleckchem.com/products/tak-438.html

$$$$
(+)-Bicuculline.cdx
csChFnd80/09242413542D

 29 34  0  0  0  0  0  0  0  0999 V2000
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    1.8771    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (282)
2280

>  <Formula> (282)
C20H17NO6

>  <MolWeight> (282)
367.35208

>  <Cat> (282)
S7071

>  <Name> (282)
(+)-Bicuculline

>  <Synonyms> (282)
d-Bicuculline

>  <Target> (282)
ADC Cytotoxin,GABA Receptor

>  <Form> (282)
free base

>  <CAS> (282)
485-49-4

>  <URL> (282)
http://selleckchem.com/products/bicuculline.html

$$$$
N-Methyl-D-aspartic acid£¨NMDA£©.cdx
csChFnd80/09242413542D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (283)
2281

>  <Formula> (283)
C5H9NO4

>  <MolWeight> (283)
147.12926

>  <Cat> (283)
S7072

>  <Name> (283)
NMDA (N-Methyl-D-aspartic acid)

>  <Synonyms> (283)
N/A

>  <Target> (283)
NMDAR

>  <Form> (283)
free base

>  <CAS> (283)
6384-92-5

>  <URL> (283)
http://selleckchem.com/products/nmda-n-methyl-d-aspartic-acid.html

$$$$
VX661.cdx
csChFnd80/09242413542D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (284)
2287

>  <Formula> (284)
C26H27F3N2O6

>  <MolWeight> (284)
520.4975896

>  <Cat> (284)
S7059

>  <Name> (284)
Tezacaftor?(VX-661)

>  <Synonyms> (284)
N/A

>  <Target> (284)
CFTR

>  <Form> (284)
free base

>  <CAS> (284)
1152311-62-0

>  <URL> (284)
http://selleckchem.com/products/vx-661.html

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/09242413542D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (285)
2288

>  <Formula> (285)
C23H27ClO7

>  <MolWeight> (285)
450.90928

>  <Cat> (285)
S8022

>  <Name> (285)
Empagliflozin (BI 10773)

>  <Synonyms> (285)
N/A

>  <Target> (285)
SGLT

>  <Form> (285)
free base

>  <CAS> (285)
864070-44-0

>  <URL> (285)
http://selleckchem.com/products/empagliflozin-bi10773.html

$$$$
Tariquidar.cdx
csChFnd80/09242413542D

 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> (286)
2292

>  <Formula> (286)
C38H38N4O6

>  <MolWeight> (286)
646.73152

>  <Cat> (286)
S8028

>  <Name> (286)
Tariquidar (XR9576)

>  <Synonyms> (286)
XR9576

>  <Target> (286)
P-gp

>  <Form> (286)
free base

>  <CAS> (286)
206873-63-4

>  <URL> (286)
http://selleckchem.com/products/tariquidar.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/09242413542D

 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> (287)
2294

>  <Formula> (287)
C12H30Br2N2

>  <MolWeight> (287)
362.188

>  <Cat> (287)
S4069

>  <Name> (287)
Hexamethonium?Dibromide

>  <Synonyms> (287)
N/A

>  <Target> (287)
AChR

>  <Form> (287)
Bromide

>  <CAS> (287)
55-97-0

>  <URL> (287)
http://selleckchem.com/products/hexamethonium-bromide.html

$$$$
Flavoxate HCL.cdx
csChFnd80/09242413542D

 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> (288)
2296

>  <Formula> (288)
C24H26ClNO4

>  <MolWeight> (288)
427.92054

>  <Cat> (288)
S4027

>  <Name> (288)
Flavoxate HCl

>  <Synonyms> (288)
NSC-114649

>  <Target> (288)
AChR

>  <Form> (288)
hydrochloride

>  <CAS> (288)
3717-88-2

>  <URL> (288)
http://selleckchem.com/products/flavoxate-hcl.html

$$$$
AMG-517.cdx
csChFnd80/09242413542D

 30 33  0  0  0  0  0  0  0  0999 V2000
    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
    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
    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3772    3.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8078    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4154    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5078    5.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9078    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6078    6.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6078    4.3157    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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 11 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 23  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (289)
2301

>  <Formula> (289)
C20H13F3N4O2S

>  <MolWeight> (289)
430.4030296

>  <Cat> (289)
S7115

>  <Name> (289)
AMG-517

>  <Synonyms> (289)
N/A

>  <Target> (289)
TRP Channel

>  <Form> (289)
free base

>  <CAS> (289)
659730-32-2

>  <URL> (289)
http://selleckchem.com/products/amg-517.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/09242413542D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.8947    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7764    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    6.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    5.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    3.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4007    3.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158    5.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    7.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4717    0.0000 C   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
  1 18  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
 12  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 10 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
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  2  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
M  END
>  <Mol_ID> (290)
2305

>  <Formula> (290)
C18H16N2O2

>  <MolWeight> (290)
292.33184

>  <Cat> (290)
S7099

>  <Name> (290)
(-)-Blebbistatin

>  <Synonyms> (290)
(S)-(-)-Blebbistatin

>  <Target> (290)
ATPase

>  <Form> (290)
free base

>  <CAS> (290)
856925-71-8

>  <URL> (290)
http://selleckchem.com/products/blebbistatin.html

$$$$
Ellagic acid.cdx
csChFnd80/09242413542D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (291)
2326

>  <Formula> (291)
C14H6O8

>  <MolWeight> (291)
302.19264

>  <Cat> (291)
S1327

>  <Name> (291)
Ellagic acid

>  <Synonyms> (291)
Elagostasine, Gallogen

>  <Target> (291)
Topoisomerase

>  <Form> (291)
free base

>  <CAS> (291)
476-66-4

>  <URL> (291)
http://selleckchem.com/products/Ellagic-acid.html

$$$$
Gabapentin hcl.cdx
csChFnd80/09242413542D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    2.4150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (292)
2327

>  <Formula> (292)
C9H18ClNO2

>  <MolWeight> (292)
207.69772

>  <Cat> (292)
S1338

>  <Name> (292)
Gabapentin HCl

>  <Synonyms> (292)
Neurontin HCl

>  <Target> (292)
GABA Receptor

>  <Form> (292)
Hydrochloride

>  <CAS> (292)
60142-95-2

>  <URL> (292)
http://selleckchem.com/products/Gabapentin.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/09242413542D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (293)
2328

>  <Formula> (293)
C17H22BrNO3

>  <MolWeight> (293)
368.26548

>  <Cat> (293)
S1339

>  <Name> (293)
Galanthamine HBr

>  <Synonyms> (293)
N/A

>  <Target> (293)
AChR,ADC Cytotoxin

>  <Form> (293)
Hydrobromide

>  <CAS> (293)
1953-04-4

>  <URL> (293)
http://selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
Risedronate sodium.cdx
csChFnd80/09242413542D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.4022    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.5413    1.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    1.3523    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    4.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.4022    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1496    4.6146    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2665    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    0.1399    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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (294)
2336

>  <Formula> (294)
C7H10NNaO7P2

>  <MolWeight> (294)
305.094092

>  <Cat> (294)
S1428

>  <Name> (294)
Risedronate Sodium

>  <Synonyms> (294)
NE 58095 Sodium

>  <Target> (294)
Others

>  <Form> (294)
Sodium salt

>  <CAS> (294)
115436-72-1

>  <URL> (294)
http://selleckchem.com/products/Risedronate-sodium.html

$$$$
Varenicline tartrate.cdx
csChFnd80/09242413542D

 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> (295)
2337

>  <Formula> (295)
C17H19N3O6

>  <MolWeight> (295)
361.34926

>  <Cat> (295)
S1440

>  <Name> (295)
Varenicline Tartrate (CP 526555-18)

>  <Synonyms> (295)
Chantix, Champix,CP 526555-18

>  <Target> (295)
AChR

>  <Form> (295)
Tartrate

>  <CAS> (295)
375815-87-5

>  <URL> (295)
http://selleckchem.com/products/Varenicline-tartrate.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/09242413542D

 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> (296)
2349

>  <Formula> (296)
C23H27FN4O2

>  <MolWeight> (296)
410.4844832

>  <Cat> (296)
S1615

>  <Name> (296)
Risperidone

>  <Synonyms> (296)
R-64766

>  <Target> (296)
5-HT Receptor

>  <Form> (296)
free base

>  <CAS> (296)
106266-06-2

>  <URL> (296)
http://selleckchem.com/products/Risperidone(Risperdal).html

$$$$
DEMADEX (torsemide).cdx
csChFnd80/09242413542D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8976    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
    9.6742    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    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
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    8.2076    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  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
 10 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
 17 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
 15 23  2  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (297)
2354

>  <Formula> (297)
C16H20N4O3S

>  <MolWeight> (297)
348.42

>  <Cat> (297)
S1698

>  <Name> (297)
Torsemide

>  <Synonyms> (297)
AC-4464, JDL-464

>  <Target> (297)
Chloride Channel

>  <Form> (297)
free base

>  <CAS> (297)
56211-40-6

>  <URL> (297)
http://selleckchem.com/products/Torsemide(Demadex).html

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/09242413542D

  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> (298)
2358

>  <Formula> (298)
C3H6N2O2

>  <MolWeight> (298)
102.09194

>  <Cat> (298)
S1998

>  <Name> (298)
D-Cycloserine

>  <Synonyms> (298)
RO-1-9213

>  <Target> (298)
Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (298)
free base

>  <CAS> (298)
68-41-7

>  <URL> (298)
http://selleckchem.com/products/D-Cycloserine.html

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/09242413542D

 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> (299)
2364

>  <Formula> (299)
C9H17NO2

>  <MolWeight> (299)
171.23678

>  <Cat> (299)
S2133

>  <Name> (299)
Gabapentin

>  <Synonyms> (299)
N/A

>  <Target> (299)
GABA Receptor

>  <Form> (299)
Free Base

>  <CAS> (299)
60142-96-3

>  <URL> (299)
http://selleckchem.com/products/Gabapentin(Neurontin).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/09242413542D

 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> (300)
2368

>  <Formula> (300)
C15H18N2O

>  <MolWeight> (300)
242.31622

>  <Cat> (300)
S2251

>  <Name> (300)
(-)-Huperzine A (HupA)

>  <Synonyms> (300)
N/A

>  <Target> (300)
AChR,GluR

>  <Form> (300)
Free Base

>  <CAS> (300)
102518-79-6

>  <URL> (300)
http://selleckchem.com/products/(-)-Huperzine-A.html

$$$$
untitled.cdx
csChFnd80/09242413542D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.8086    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8086    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0210    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0210    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4375    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    0.7151    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  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 10  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 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (301)
2378

>  <Formula> (301)
C15H9FN2O3

>  <MolWeight> (301)
284.2419632

>  <Cat> (301)
S6003

>  <Name> (301)
Ataluren (PTC124)

>  <Synonyms> (301)
N/A

>  <Target> (301)
CFTR

>  <Form> (301)
free base

>  <CAS> (301)
775304-57-9

>  <URL> (301)
http://selleckchem.com/products/PTC124.html

$$$$
Ketanserin.cdx
csChFnd80/09242413542D

 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> (302)
2381

>  <Formula> (302)
C22H22FN3O3

>  <MolWeight> (302)
395.4267832

>  <Cat> (302)
S2232

>  <Name> (302)
Ketanserin

>  <Synonyms> (302)
R41468, Ketanserinum

>  <Target> (302)
5-HT Receptor

>  <Form> (302)
Free Base

>  <CAS> (302)
74050-98-9

>  <URL> (302)
http://selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/09242413542D

 13 13  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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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
    4.8455    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2181    2.7854    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  2  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (303)
2383

>  <Formula> (303)
C8H9ClN4

>  <MolWeight> (303)
196.63686

>  <Cat> (303)
S2562

>  <Name> (303)
Hydralazine HCl

>  <Synonyms> (303)
N/A

>  <Target> (303)
Potassium Channel

>  <Form> (303)
Hydrochloride

>  <CAS> (303)
304-20-1

>  <URL> (303)
http://selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/09242413542D

 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> (304)
2387

>  <Formula> (304)
C6H13Cl2N7O3

>  <MolWeight> (304)
302.11852

>  <Cat> (304)
S2560

>  <Name> (304)
Amiloride HCl dihydrate

>  <Synonyms> (304)
MK-870 hydrochloride dihydrate

>  <Target> (304)
Sodium Channel

>  <Form> (304)
hydrochloride & dihydrate

>  <CAS> (304)
17440-83-4

>  <URL> (304)
http://selleckchem.com/products/amilorida.html

$$$$
ATP disodium salt.cdx
csChFnd80/09242413542D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2650    5.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    6.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.2208    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.3125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    7.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8290    6.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414    8.2941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   16.8539    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9414    9.5065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3414    7.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    4.8418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2403    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    7.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7270    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (305)
2391

>  <Formula> (305)
C10H14N5Na2O13P3

>  <MolWeight> (305)
551.144683

>  <Cat> (305)
S1985

>  <Name> (305)
ATP disodium

>  <Synonyms> (305)
Adenosine-Triphosphate disodium, ATP disodium salt, Adenosine 5'-triphosphate

>  <Target> (305)
Others

>  <Form> (305)
Disodium Salt

>  <CAS> (305)
987-65-5

>  <URL> (305)
http://selleckchem.com/products/atp-Adenosine-Triphosphate.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/09242413542D

 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> (306)
2396

>  <Formula> (306)
C23H14Na2O11

>  <MolWeight> (306)
512.3302

>  <Cat> (306)
S1911

>  <Name> (306)
Disodium Cromoglycate

>  <Synonyms> (306)
Gynazole ,FPL 670 (Cromolyn) Disodium,Cromolyn sodium

>  <Target> (306)
Calcium Channel

>  <Form> (306)
Disodium Salt

>  <CAS> (306)
15826-37-6

>  <URL> (306)
http://selleckchem.com/products/disodium-Cromoglycate.html

$$$$
D-Phenylalanine.cdx
csChFnd80/09242413542D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  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 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    0.7000    0.0000 N   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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  1  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (307)
2411

>  <Formula> (307)
C9H11NO2

>  <MolWeight> (307)
165.18914

>  <Cat> (307)
S4153

>  <Name> (307)
D-Phenylalanine

>  <Synonyms> (307)
N/A

>  <Target> (307)
Others

>  <Form> (307)
Free Base

>  <CAS> (307)
673-06-3

>  <URL> (307)
http://selleckchem.com/products/d-phenylalanine.html

$$$$
Nefopam HCl.cdx
csChFnd80/09242413542D

 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
    2.4249    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.2889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    4.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.6688    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    7.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974    8.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    8.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571    7.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    6.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2246    3.6497    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  8  1  0  0  0  0
  8  1  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  2  1  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
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (308)
2412

>  <Formula> (308)
C17H20ClNO

>  <MolWeight> (308)
289.7998

>  <Cat> (308)
S4180

>  <Name> (308)
Nefopam HCl

>  <Synonyms> (308)
Fenazoxine hydrochloride

>  <Target> (308)
Sodium Channel

>  <Form> (308)
Hydrochloride

>  <CAS> (308)
23327-57-3

>  <URL> (308)
http://selleckchem.com/products/nefopam-hcl.html

$$$$

csChFnd80/09242413542D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    6.7958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    8.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077    0.0024    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  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  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
 12 16  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
 18 21  2  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
 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
 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
 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (309)
2415

>  <Formula> (309)
C26H24N6O4S

>  <MolWeight> (309)
516.57156

>  <Cat> (309)
S4236

>  <Name> (309)
Proflavine Hemisulfate

>  <Synonyms> (309)
N/A

>  <Target> (309)
Anti-infection,DNA/RNA Synthesis

>  <Form> (309)
Sulfate

>  <CAS> (309)
1811-28-5

>  <URL> (309)
http://selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Sodium ascorbate.cdx
csChFnd80/09242413542D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    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
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  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
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (310)
2416

>  <Formula> (310)
C6H10NaO6

>  <MolWeight> (310)
201.12977

>  <Cat> (310)
S4245

>  <Name> (310)
Sodium ascorbate

>  <Synonyms> (310)
Sodium Vitamin C

>  <Target> (310)
Vitamin

>  <Form> (310)
Sodium Salt

>  <CAS> (310)
134-03-2

>  <URL> (310)
http://selleckchem.com/products/sodium-ascorbate.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/09242413542D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  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
  3 10  2  0  0  0  0
  6 11  1  6  0  0  0
  7 12  2  0  0  0  0
  1  2  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (311)
2458

>  <Formula> (311)
C5H6Na2O5

>  <MolWeight> (311)
192.07768

>  <Cat> (311)
S7873

>  <Name> (311)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (311)
D-¦Á-Hydroxyglutaric acid disodium

>  <Target> (311)
ROS

>  <Form> (311)
disodium salt

>  <CAS> (311)
103404-90-6

>  <URL> (311)
http://selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/09242413542D

 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> (312)
2463

>  <Formula> (312)
C11H10N2O2S

>  <MolWeight> (312)
234.2743

>  <Cat> (312)
S7914

>  <Name> (312)
Isoxazole 9 (ISX-9)

>  <Synonyms> (312)
N/A

>  <Target> (312)
TGF-beta/Smad,Wnt/beta-catenin

>  <Form> (312)
free base

>  <CAS> (312)
832115-62-5

>  <URL> (312)
http://selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
S5138 Citral.cdx
csChFnd80/09242413542D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   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
    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 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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 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
    9.6995    0.0000    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
  4  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
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (313)
2498

>  <Formula> (313)
C10H16O

>  <MolWeight> (313)
152.23344

>  <Cat> (313)
S5138

>  <Name> (313)
Citral

>  <Synonyms> (313)
Geranialdehyde

>  <Target> (313)
Immunology & Inflammation related

>  <Form> (313)
free base

>  <CAS> (313)
5392-40-5

>  <URL> (313)
http://selleckchem.com/products/citral.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/09242413542D

 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> (314)
2499

>  <Formula> (314)
C8H16O2

>  <MolWeight> (314)
144.21144

>  <Cat> (314)
S3944

>  <Name> (314)
Valproic acid (VPA)

>  <Synonyms> (314)
2-Propylvaleric Acid, Valproate

>  <Target> (314)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (314)
free base

>  <CAS> (314)
99-66-1

>  <URL> (314)
http://selleckchem.com/products/valproic-acid.html

$$$$
S3756 Methyl salicylate.cdx
csChFnd80/09242413542D

 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> (315)
2502

>  <Formula> (315)
C8H8O3

>  <MolWeight> (315)
152.14732

>  <Cat> (315)
S3756

>  <Name> (315)
Methyl salicylate

>  <Synonyms> (315)
2-Carbomethoxyphenol, Betula oil, Gaultheria oil, Methyl 2-hydroxybenzoate, Natural wintergreen oil

>  <Target> (315)
TRP Channel

>  <Form> (315)
free base

>  <CAS> (315)
119-36-8

>  <URL> (315)
http://selleckchem.com/products/methyl-salicylate.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/09242413542D

 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> (316)
2503

>  <Formula> (316)
C9H8O

>  <MolWeight> (316)
132.15922

>  <Cat> (316)
S3763

>  <Name> (316)
Cinnamaldehyde

>  <Synonyms> (316)
N/A

>  <Target> (316)
TRP Channel

>  <Form> (316)
free base

>  <CAS> (316)
14371-10-9

>  <URL> (316)
http://selleckchem.com/products/cinnamaldehyde.html

$$$$
S3871 Muscone.cdx
csChFnd80/09242413542D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4454    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    4.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    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  2  0  0  0  0
  4  8  1  0  0  0  0
  6  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
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (317)
2516

>  <Formula> (317)
C16H30O

>  <MolWeight> (317)
238.4088

>  <Cat> (317)
S3871

>  <Name> (317)
Muscone

>  <Synonyms> (317)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (317)
Immunology & Inflammation related,Interleukins,NF-¦ÊB,NLRP3,TNF-alpha

>  <Form> (317)
free base

>  <CAS> (317)
541-91-3

>  <URL> (317)
http://selleckchem.com/products/muscone.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/09242413542D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2501    3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2501    2.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    4.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0757    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    5.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8528    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188    4.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7152    6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541    4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    3.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0788    2.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9817    0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    5.6310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    0.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    6.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    4.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    4.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    8.9283    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 34  1  6  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  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  2  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
  8 15  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  6  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (318)
2533

>  <Formula> (318)
C23H28ClN3O7

>  <MolWeight> (318)
493.93732

>  <Cat> (318)
S4226

>  <Name> (318)
Minocycline (CL 59806) HCl

>  <Synonyms> (318)
Minocin

>  <Target> (318)
Antibiotics

>  <Form> (318)
Hydrochloride

>  <CAS> (318)
13614-98-7

>  <URL> (318)
http://selleckchem.com/products/minocycline-hcl.html

$$$$
OAC1.cdx
csChFnd80/09242413542D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    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
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 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
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (319)
2555

>  <Formula> (319)
C14H11N3O

>  <MolWeight> (319)
237.25664

>  <Cat> (319)
S7217

>  <Name> (319)
OAC1

>  <Synonyms> (319)
BAS 00287861

>  <Target> (319)
OCT

>  <Form> (319)
free base

>  <CAS> (319)
300586-90-7

>  <URL> (319)
http://selleckchem.com/products/oac1.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/09242413542D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.3410    6.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Bisindolylmaleimide IX (Ro 31-8220 Mesylate)

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Bisindolylmaleimide IX Mesylate

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PKC

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Mesylate

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138489-18-6

>  <URL> (320)
http://selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
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free base

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1333151-73-7

>  <URL> (321)
http://selleckchem.com/products/kpt-185.html

$$$$
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free base

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1421919-75-6

>  <URL> (322)
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$$$$
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91-33-8

>  <URL> (323)
http://www.selleckchem.com/products/benzthiazide.html

$$$$
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    0.7000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    0.0000    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
    8.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9196    2.4827    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9196    1.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5196    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9196    3.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  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  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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (324)
2599

>  <Formula> (324)
C21H32N3O5P

>  <MolWeight> (324)
437.469641

>  <Cat> (324)
S4322

>  <Name> (324)
Disopyramide Phosphate

>  <Synonyms> (324)
N/A

>  <Target> (324)
Others

>  <Form> (324)
phosphate

>  <CAS> (324)
22059-60-5

>  <URL> (324)
http://www.selleckchem.com/products/disopyramide-phosphate.html

$$$$
glafenine hydrochloride.cdx
csChFnd80/09242413542D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.5661    9.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8093    7.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7887    8.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    4.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8505    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0525    4.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0339    6.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   10.5045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4300    4.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4918    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    0.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486    2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0302    2.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324    2.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0097    4.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.0108    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4367    0.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    7.0299    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
  7 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (325)
2602

>  <Formula> (325)
C19H18Cl2N2O4

>  <MolWeight> (325)
409.26322

>  <Cat> (325)
S4362

>  <Name> (325)
Glafenine HCl

>  <Synonyms> (325)
N/A

>  <Target> (325)
Others

>  <Form> (325)
hydrochloride

>  <CAS> (325)
65513-72-6

>  <URL> (325)
http://www.selleckchem.com/products/glafenine-hcl.html

$$$$
meticrane.cdx
csChFnd80/09242413542D

 17 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
    6.0578    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    3.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561    3.8674    0.0000 O   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
    1.2082    2.7976    0.0000 S   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
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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
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
  1 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
M  END
>  <Mol_ID> (326)
2611

>  <Formula> (326)
C10H13NO4S2

>  <MolWeight> (326)
275.34452

>  <Cat> (326)
S4339

>  <Name> (326)
Meticrane

>  <Synonyms> (326)
N/A

>  <Target> (326)
Chloride Channel,Sodium Channel

>  <Form> (326)
Free Base

>  <CAS> (326)
1084-65-7

>  <URL> (326)
http://www.selleckchem.com/products/meticrane.html

$$$$
pimozide.cdx
csChFnd80/09242413542D

 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
    2.3033    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    4.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    6.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    2.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8794    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0835    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3028    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    2.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7211    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6982    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9183    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1349    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3377    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7372    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7355    6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    7.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105    6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5302    8.4060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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  1  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
 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> (327)
2619

>  <Formula> (327)
C28H29F2N3O

>  <MolWeight> (327)
461.5461664

>  <Cat> (327)
S4358

>  <Name> (327)
Pimozide

>  <Synonyms> (327)
Orap, R6238

>  <Target> (327)
5-HT Receptor,Adrenergic Receptor,Dopamine Receptor,STAT

>  <Form> (327)
Free Base

>  <CAS> (327)
2062-78-4

>  <URL> (327)
http://www.selleckchem.com/products/pimozide.html

$$$$
proadifen hydrochloride .cdx
csChFnd80/09242413542D

 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
    7.7871    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.1244    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    3.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    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  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
 14 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
 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> (328)
2620

>  <Formula> (328)
C23H32ClNO2

>  <MolWeight> (328)
389.95868

>  <Cat> (328)
S4381

>  <Name> (328)
Proadifen HCl

>  <Synonyms> (328)
SKF 525-A HCl

>  <Target> (328)
CYP450

>  <Form> (328)
hydrochloride

>  <CAS> (328)
62-68-0

>  <URL> (328)
http://www.selleckchem.com/products/proadifen-hcl.html

$$$$
procyclidine hydrochloride.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (329)
2622

>  <Formula> (329)
C19H30ClNO

>  <MolWeight> (329)
323.9006

>  <Cat> (329)
S4349

>  <Name> (329)
Procyclidine HCl

>  <Synonyms> (329)
N/A

>  <Target> (329)
NMDAR

>  <Form> (329)
hydrochloride

>  <CAS> (329)
1508-76-5

>  <URL> (329)
http://www.selleckchem.com/products/procyclidine-hcl.html

$$$$
tacrine hydrochlorid.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (330)
2625

>  <Formula> (330)
C13H15ClN2

>  <MolWeight> (330)
234.7246

>  <Cat> (330)
S4357

>  <Name> (330)
Tacrine HCl

>  <Synonyms> (330)
N/A

>  <Target> (330)
AChR

>  <Form> (330)
hydrochlorid

>  <CAS> (330)
1684-40-8

>  <URL> (330)
http://www.selleckchem.com/products/tacrine-hcl.html

$$$$
terfenadine.cdx
csChFnd80/09242413542D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (331)
2626

>  <Formula> (331)
C32H41NO2

>  <MolWeight> (331)
471.67344

>  <Cat> (331)
S4353

>  <Name> (331)
Terfenadine

>  <Synonyms> (331)
N/A

>  <Target> (331)
Calcium Channel,Caspase,Histamine Receptor,NCX,Potassium Channel

>  <Form> (331)
Free Base

>  <CAS> (331)
50679-08-8

>  <URL> (331)
http://www.selleckchem.com/products/terfenadine.html

$$$$
IOWH 032.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (332)
2633

>  <Formula> (332)
C22H15Br2N3O4

>  <MolWeight> (332)
545.1802

>  <Cat> (332)
S7329

>  <Name> (332)
IOWH032

>  <Synonyms> (332)
N/A

>  <Target> (332)
CFTR

>  <Form> (332)
free base

>  <CAS> (332)
1191252-49-9

>  <URL> (332)
http://selleckchem.com/products/iowh032.html

$$$$
CFTRinh 172.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (333)
2637

>  <Formula> (333)
C18H10F3NO3S2

>  <MolWeight> (333)
409.4021096

>  <Cat> (333)
S7139

>  <Name> (333)
CFTRinh-172

>  <Synonyms> (333)
CFTR inhibitor 172

>  <Target> (333)
CFTR

>  <Form> (333)
free base

>  <CAS> (333)
307510-92-5

>  <URL> (333)
http://selleckchem.com/products/cftrinh-172.html

$$$$
KPT-330.cdx
csChFnd80/09242413542D

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>  <Mol_ID> (334)
2659

>  <Formula> (334)
C17H11F6N7O

>  <MolWeight> (334)
443.3059592

>  <Cat> (334)
S7252

>  <Name> (334)
Selinexor (KPT-330)

>  <Synonyms> (334)
ATG-010

>  <Target> (334)
CRM1

>  <Form> (334)
free base

>  <CAS> (334)
1393477-72-9

>  <URL> (334)
http://selleckchem.com/products/kpt-330.html

$$$$
BTB06584.cdx
csChFnd80/09242413542D

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>  <Mol_ID> (335)
2686

>  <Formula> (335)
C19H12ClNO6S

>  <MolWeight> (335)
417.81968

>  <Cat> (335)
S7460

>  <Name> (335)
BTB06584

>  <Synonyms> (335)
N/A

>  <Target> (335)
ATPase

>  <Form> (335)
free base

>  <CAS> (335)
219793-45-0

>  <URL> (335)
http://selleckchem.com/products/btb06584.html

$$$$
KN-62.cdx
csChFnd80/09242413542D

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2730

>  <Formula> (336)
C38H35N5O6S2

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>  <Cat> (336)
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>  <Name> (336)
KN-62

>  <Synonyms> (336)
N/A

>  <Target> (336)
CaMK

>  <Form> (336)
free base

>  <CAS> (336)
127191-97-3

>  <URL> (336)
http://selleckchem.com/products/kn-62.html

$$$$
BAPTA-AM.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (340)
2929

>  <Formula> (340)
C34H33N3O5

>  <MolWeight> (340)
563.64292

>  <Cat> (340)
S7772

>  <Name> (340)
Elacridar (GF120918)

>  <Synonyms> (340)
GW120918, GG918, GW0918

>  <Target> (340)
P-gp

>  <Form> (340)
free base

>  <CAS> (340)
143664-11-3

>  <URL> (340)
http://selleckchem.com/products/elacridar-gf120918.html

$$$$
A-438079 HCl.cdx
csChFnd80/09242413542D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 11  6  1  0  0  0  0
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  8 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (341)
2960

>  <Formula> (341)
C13H10Cl3N5

>  <MolWeight> (341)
342.611

>  <Cat> (341)
S7705

>  <Name> (341)
A-438079 HCl

>  <Synonyms> (341)
N/A

>  <Target> (341)
P2 Receptor

>  <Form> (341)
Hydrochloride

>  <CAS> (341)
899431-18-6

>  <URL> (341)
http://selleckchem.com/products/a-438079-hcl.html

$$$$
Endoxifen HCl.cdx
csChFnd80/09242413542D

 29 30  0  0  0  0  0  0  0  0999 V2000
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 19  7  1  0  0  0  0
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  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (342)
2982

>  <Formula> (342)
C25H28ClNO2

>  <MolWeight> (342)
409.94832

>  <Cat> (342)
S7839

>  <Name> (342)
Endoxifen HCl

>  <Synonyms> (342)
N/A

>  <Target> (342)
Estrogen/progestogen Receptor

>  <Form> (342)
Hydrochloride

>  <CAS> (342)
1032008-74-4

>  <URL> (342)
http://selleckchem.com/products/endoxifen-hcl.html

$$$$
STF-31.cdx
csChFnd80/09242413542D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (343)
2988

>  <Formula> (343)
C23H25N3O3S

>  <MolWeight> (343)
423.5279

>  <Cat> (343)
S7931

>  <Name> (343)
STF-31

>  <Synonyms> (343)
N/A

>  <Target> (343)
GLUT

>  <Form> (343)
free base

>  <CAS> (343)
724741-75-7

>  <URL> (343)
http://selleckchem.com/products/stf-31.html

$$$$
O4I2.cdx
csChFnd80/09242413542D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (344)
2992

>  <Formula> (344)
C12H11ClN2O2S

>  <MolWeight> (344)
282.74594

>  <Cat> (344)
S7944

>  <Name> (344)
O4I2

>  <Synonyms> (344)
N/A

>  <Target> (344)
OCT

>  <Form> (344)
free base

>  <CAS> (344)
165682-93-9

>  <URL> (344)
http://selleckchem.com/products/o4i2.html

$$$$
Sotagliflozin (LX4211).cdx
csChFnd80/09242413542D

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SGLT

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free base

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1018899-04-1

>  <URL> (345)
http://selleckchem.com/products/sotagliflozin-lx4211.html

$$$$
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C29H33FN2O4

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>  <Name> (346)
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SCH 530348

>  <Target> (346)
PAR

>  <Form> (346)
free base

>  <CAS> (346)
618385-01-6

>  <URL> (346)
http://selleckchem.com/products/vorapaxar.html

$$$$
GlyH-101.cdx
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C19H15Br2N3O3

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GlyH-101

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N/A

>  <Target> (347)
CFTR

>  <Form> (347)
free base

>  <CAS> (347)
328541-79-3

>  <URL> (347)
http://selleckchem.com/products/glyh-101.html

$$$$
AZD3965.cdx
csChFnd80/09242413542D

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>  <Form> (348)
free base

>  <CAS> (348)
1448671-31-5

>  <URL> (348)
http://selleckchem.com/products/azd3965.html

$$$$
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M  END
>  <Mol_ID> (349)
3062

>  <Formula> (349)
C16H15F3N2O4

>  <MolWeight> (349)
356.2965096

>  <Cat> (349)
S7924

>  <Name> (349)
Bay K 8644

>  <Synonyms> (349)
N/A

>  <Target> (349)
Calcium Channel

>  <Form> (349)
free base

>  <CAS> (349)
71145-03-4

>  <URL> (349)
http://selleckchem.com/products/bay-k-8644.html

$$$$
WZB117.cdx
csChFnd80/09242413542D

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>  <Mol_ID> (350)
3069

>  <Formula> (350)
C20H13FO6

>  <MolWeight> (350)
368.3120232

>  <Cat> (350)
S7927

>  <Name> (350)
WZB117

>  <Synonyms> (350)
N/A

>  <Target> (350)
GLUT

>  <Form> (350)
free base

>  <CAS> (350)
1223397-11-2

>  <URL> (350)
http://selleckchem.com/products/wzb117.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/09242413542D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (351)
3076

>  <Formula> (351)
C21H20F7N3O4S

>  <MolWeight> (351)
543.4550224

>  <Cat> (351)
S8219

>  <Name> (351)
Bitopertin

>  <Synonyms> (351)
RG1678, RO-4917838

>  <Target> (351)
Amino acid transporter,GlyT

>  <Form> (351)
free base

>  <CAS> (351)
845614-11-1

>  <URL> (351)
http://selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
SB366791.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (352)
3094

>  <Formula> (352)
C16H14ClNO2

>  <MolWeight> (352)
287.74086

>  <Cat> (352)
S8238

>  <Name> (352)
SB366791

>  <Synonyms> (352)
N/A

>  <Target> (352)
TRP Channel

>  <Form> (352)
free base

>  <CAS> (352)
472981-92-3

>  <URL> (352)
http://selleckchem.com/products/sb366791.html

$$$$
Halothane.cdx
csChFnd80/09242413542D

  7  6  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (353)
3119

>  <Formula> (353)
C2HBrClF3

>  <MolWeight> (353)
197.3815496

>  <Cat> (353)
S4570

>  <Name> (353)
Halothane

>  <Synonyms> (353)
Narcotane

>  <Target> (353)
Others

>  <Form> (353)
free base

>  <CAS> (353)
151-67-7

>  <URL> (353)
http://selleckchem.com/products/halothane.html

$$$$
SKF96365.cdx
csChFnd80/09242413542D

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  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
 10 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
 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
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 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 13  1  0  0  0  0
M  END
>  <Mol_ID> (354)
3124

>  <Formula> (354)
C22H27ClN2O3

>  <MolWeight> (354)
402.91438

>  <Cat> (354)
S7999

>  <Name> (354)
SKF96365

>  <Synonyms> (354)
N/A

>  <Target> (354)
TRP Channel

>  <Form> (354)
hydrochloride

>  <CAS> (354)
130495-35-1

>  <URL> (354)
http://selleckchem.com/products/skf96365.html

$$$$
Fatostatin.cdx
csChFnd80/09242413542D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.7000    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
    2.8000    4.8497    0.0000 C   0  0  0  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
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 N   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    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
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.7171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    5.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    6.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7522    8.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    8.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407    7.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    8.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    1.3069    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  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 10  2  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 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (355)
3161

>  <Formula> (355)
C18H19BrN2S

>  <MolWeight> (355)
375.32586

>  <Cat> (355)
S8284

>  <Name> (355)
Fatostatin (125B11) HBr

>  <Synonyms> (355)
Fatostatin A

>  <Target> (355)
Fatty Acid Synthase,SREBP

>  <Form> (355)
hydrobromide

>  <CAS> (355)
298197-04-3

>  <URL> (355)
https://www.selleckchem.com/products/fatostatin-hbr.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/09242413542D

 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> (356)
3178

>  <Formula> (356)
C5H8NNaO4

>  <MolWeight> (356)
169.11109

>  <Cat> (356)
S4721

>  <Name> (356)
L-Glutamic acid monosodium salt

>  <Synonyms> (356)
Monosodium glutamate, MSG

>  <Target> (356)
GluR

>  <Form> (356)
sodium salt

>  <CAS> (356)
142-47-2

>  <URL> (356)
http://selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
Shikonin.cdx
csChFnd80/09242413542D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  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    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
    1.2124    5.6000    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
    1.2124    0.0000    0.0000 O   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
    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
    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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 10  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  9 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 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (357)
3183

>  <Formula> (357)
C16H16O5

>  <MolWeight> (357)
288.29524

>  <Cat> (357)
S8279

>  <Name> (357)
Shikonin (C.I. 75535)

>  <Synonyms> (357)
Anchusin, Anchusa acid, Alkanna Red, Isoarnebin 4, NSC 252844

>  <Target> (357)
Anti-infection,Chloride Channel,COVID-19,NF-¦ÊB,PKM,Proteasome,TNF-alpha

>  <Form> (357)
free base

>  <CAS> (357)
54952-43-1

>  <URL> (357)
http://selleckchem.com/products/shikonin.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/09242413542D

  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> (358)
3201

>  <Formula> (358)
C4H9NO2

>  <MolWeight> (358)
103.11976

>  <Cat> (358)
S4700

>  <Name> (358)
4-Aminobutyric acid (GABA)

>  <Synonyms> (358)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (358)
GABA Receptor

>  <Form> (358)
free base

>  <CAS> (358)
56-12-2

>  <URL> (358)
http://selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/09242413542D

  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> (359)
3202

>  <Formula> (359)
C3H7NO2

>  <MolWeight> (359)
89.09318

>  <Cat> (359)
S4702

>  <Name> (359)
Sarcosine

>  <Synonyms> (359)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (359)
Amino acid transporter,GlyT,NMDAR

>  <Form> (359)
free base

>  <CAS> (359)
107-97-1

>  <URL> (359)
http://selleckchem.com/products/sarcosine.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/09242413542D

 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> (360)
3204

>  <Formula> (360)
C18H34O2

>  <MolWeight> (360)
282.46136

>  <Cat> (360)
S4707

>  <Name> (360)
Oleic Acid

>  <Synonyms> (360)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (360)
ATPase

>  <Form> (360)
Free Base

>  <CAS> (360)
112-80-1

>  <URL> (360)
http://selleckchem.com/products/oleic-acid.html

$$$$
Rbin-1.cdx
csChFnd80/09242413542D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    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  0  0  0  0  0  0  0  0  0  0
    5.9716    1.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    3.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    3.8116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    2.9716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    1.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180    3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    0.8527    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  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (361)
3229

>  <Formula> (361)
C13H12N4S

>  <MolWeight> (361)
256.32618

>  <Cat> (361)
S8376

>  <Name> (361)
Rbin-1

>  <Synonyms> (361)
Ribozinoindole-1

>  <Target> (361)
DNA/RNA Synthesis

>  <Form> (361)
free base

>  <CAS> (361)
328023-11-6

>  <URL> (361)
http://selleckchem.com/products/rbin-1.html

$$$$
YM-58483 (BTP2).cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (362)
3231

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C15H9F6N5OS

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421.3202792

>  <Cat> (362)
S8380

>  <Name> (362)
YM-58483 (BTP2)

>  <Synonyms> (362)
N/A

>  <Target> (362)
Calcium Channel

>  <Form> (362)
free base

>  <CAS> (362)
223499-30-7

>  <URL> (362)
http://selleckchem.com/products/ym-58483-btp2.html

$$$$
Capsazepine.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (363)
3269

>  <Formula> (363)
C19H21ClN2O2S

>  <MolWeight> (363)
376.90024

>  <Cat> (363)
S8137

>  <Name> (363)
Capsazepine

>  <Synonyms> (363)
N/A

>  <Target> (363)
TRP Channel

>  <Form> (363)
free base

>  <CAS> (363)
138977-28-3

>  <URL> (363)
http://selleckchem.com/products/capsazepine.html

$$$$
GSK2193874.cdx
csChFnd80/09242413542D

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>  <Mol_ID> (364)
3336

>  <Formula> (364)
C37H38BrF3N4O

>  <MolWeight> (364)
691.6230296

>  <Cat> (364)
S8367

>  <Name> (364)
GSK2193874

>  <Synonyms> (364)
N/A

>  <Target> (364)
TRP Channel

>  <Form> (364)
free base

>  <CAS> (364)
1336960-13-4

>  <URL> (364)
http://selleckchem.com/products/gsk2193874.html

$$$$
Omarigliptin (MK-3102).cdx
csChFnd80/09242413542D

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>  <Mol_ID> (365)
3353

>  <Formula> (365)
C17H20F2N4O3S

>  <MolWeight> (365)
398.4275064

>  <Cat> (365)
S8565

>  <Name> (365)
Omarigliptin (MK-3102)

>  <Synonyms> (365)
N/A

>  <Target> (365)
DPP

>  <Form> (365)
free base

>  <CAS> (365)
1226781-44-7

>  <URL> (365)
http://selleckchem.com/products/omarigliptin-mk-3102.html

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/09242413542D

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>  <Mol_ID> (366)
3359

>  <Formula> (366)
C22H39ClN2O6S

>  <MolWeight> (366)
495.07286

>  <Cat> (366)
S8594

>  <Name> (366)
Tirofiban Hydrochloride

>  <Synonyms> (366)
MK-383 Hydrochloride

>  <Target> (366)
Integrin

>  <Form> (366)
hydrochloride hydrate

>  <CAS> (366)
150915-40-5

>  <URL> (366)
http://selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
A-317491.cdx
csChFnd80/09242413542D

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>  <Mol_ID> (367)
3361

>  <Formula> (367)
C33H27NO8

>  <MolWeight> (367)
565.56938

>  <Cat> (367)
S8519

>  <Name> (367)
A-317491

>  <Synonyms> (367)
N/A

>  <Target> (367)
P2 Receptor

>  <Form> (367)
free base

>  <CAS> (367)
475205-49-3

>  <URL> (367)
http://selleckchem.com/products/a-317491.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/09242413542D

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>  <Mol_ID> (368)
3376

>  <Formula> (368)
C22H28O7

>  <MolWeight> (368)
404.45352

>  <Cat> (368)
S8558

>  <Name> (368)
Tofogliflozin(CSG 452)

>  <Synonyms> (368)
N/A

>  <Target> (368)
SGLT

>  <Form> (368)
hydrate

>  <CAS> (368)
1201913-82-7

>  <URL> (368)
http://selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
Ipragliflozin(ASP1941).cdx
csChFnd80/09242413542D

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>  <Mol_ID> (369)
3394

>  <Formula> (369)
C21H21FO5S

>  <MolWeight> (369)
404.4518432

>  <Cat> (369)
S8637

>  <Name> (369)
Ipragliflozin (ASP1941)

>  <Synonyms> (369)
N/A

>  <Target> (369)
SGLT

>  <Form> (369)
free base

>  <CAS> (369)
761423-87-4

>  <URL> (369)
http://selleckchem.com/products/ipragliflozin-asp-1941.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/09242413542D

 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> (370)
3419

>  <Formula> (370)
C12H8ClI

>  <MolWeight> (370)
314.54939

>  <Cat> (370)
S8639

>  <Name> (370)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (370)
N/A

>  <Target> (370)
NADPH-oxidase,NOS,ROS,TRP Channel

>  <Form> (370)
chloride

>  <CAS> (370)
4673-26-1

>  <URL> (370)
http://selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
S3642 Cesium chloride.cdx
csChFnd80/09242413542D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cs  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (371)
3423

>  <Formula> (371)
ClCs

>  <MolWeight> (371)
168.35845

>  <Cat> (371)
S3642

>  <Name> (371)
Cesium chloride

>  <Synonyms> (371)
CsCl

>  <Target> (371)
Others

>  <Form> (371)
inorganic salt

>  <CAS> (371)
7647-17-8

>  <URL> (371)
http://selleckchem.com/products/cesium-chloride.html

$$$$
S3748 Acamprosate Calcium.cdx
csChFnd80/09242413542D

 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> (372)
3427

>  <Formula> (372)
C5H10NO4RS-

>  <MolWeight> (372)
180.2022

>  <Cat> (372)
S3748

>  <Name> (372)
Acamprosate Calcium

>  <Synonyms> (372)
N-Acetylhomotaurine Calcium, calcium acetylhomotaurinate,N-acetylhomotaurinate

>  <Target> (372)
GABA Receptor

>  <Form> (372)
calcium salt

>  <CAS> (372)
77337-73-6

>  <URL> (372)
http://selleckchem.com/products/acamprosate-calcium.html

$$$$
S5157 Thymol.cdx
csChFnd80/09242413542D

 11 11  0  0  0  0  0  0  0  0999 V2000
    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
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    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
    4.2000    3.6373    0.0000 O   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
    6.3000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (373)
3458

>  <Formula> (373)
C10H14O

>  <MolWeight> (373)
150.21756

>  <Cat> (373)
S5157

>  <Name> (373)
Thymol

>  <Synonyms> (373)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (373)
Immunology & Inflammation related

>  <Form> (373)
free base

>  <CAS> (373)
89-83-8

>  <URL> (373)
http://selleckchem.com/products/thymol.html

$$$$
S5131 Homotaurine.cdx
csChFnd80/09242413542D

  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> (374)
3464

>  <Formula> (374)
C3H9NO3S

>  <MolWeight> (374)
139.17346

>  <Cat> (374)
S5131

>  <Name> (374)
Homotaurine

>  <Synonyms> (374)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (374)
GABA Receptor

>  <Form> (374)
free base

>  <CAS> (374)
3687-18-1

>  <URL> (374)
http://selleckchem.com/products/homotaurine.html

$$$$
S5117 Doramectin.cdx
csChFnd80/09242413542D

 69 76  0  0  0  0  0  0  0  0999 V2000
   14.3020    3.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3020    2.0834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5773    4.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0946    4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    4.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9291    1.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773    1.3824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5968    5.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    2.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0946    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5968    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    6.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    6.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164    6.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0114    1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    7.7109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.9820    8.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6899    8.4217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9820    9.8139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5773    9.8626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6899    9.8626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4923    7.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1990    9.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652   10.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9820   11.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020   10.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4727   10.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164   10.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4452    9.8139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1990   11.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1141    9.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623    9.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9164   12.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6331    9.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4452   11.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   21.6331   11.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9646    9.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1156    9.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9182    6.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0699    7.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1156    7.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6138   11.8552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6138   13.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1866   13.2426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.9500    4.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773   11.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (375)
3491

>  <Formula> (375)
C50H74O14

>  <MolWeight> (375)
899.11416

>  <Cat> (375)
S5117

>  <Name> (375)
Doramectin

>  <Synonyms> (375)
Cyclohexylavermectin B1, Dectomax

>  <Target> (375)
Others

>  <Form> (375)
free base

>  <CAS> (375)
117704-25-3

>  <URL> (375)
http://selleckchem.com/products/doramectin.html

$$$$
ML204.cdx
csChFnd80/09242413542D

 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
    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
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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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
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 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (376)
3506

>  <Formula> (376)
C15H18N2

>  <MolWeight> (376)
226.31682

>  <Cat> (376)
S8691

>  <Name> (376)
ML204

>  <Synonyms> (376)
N/A

>  <Target> (376)
TRP Channel

>  <Form> (376)
free base

>  <CAS> (376)
5465-86-1

>  <URL> (376)
http://selleckchem.com/products/ml204.html

$$$$
S4821 Glycine.cdx
csChFnd80/09242413542D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4255    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (377)
3507

>  <Formula> (377)
C2H5NO2

>  <MolWeight> (377)
75.0666

>  <Cat> (377)
S4821

>  <Name> (377)
Glycine

>  <Synonyms> (377)
2-Aminoacetic acid, Aminoacetic acid, Glycocoll

>  <Target> (377)
Others

>  <Form> (377)
free base

>  <CAS> (377)
56-40-6

>  <URL> (377)
http://selleckchem.com/products/glycine.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/09242413542D

 39 42  0  0  0  0  0  0  0  0999 V2000
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    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.4415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
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 23 20  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 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> (378)
3516

>  <Formula> (378)
C27H33NO10S

>  <MolWeight> (378)
563.61662

>  <Cat> (378)
S5049

>  <Name> (378)
Thiocolchicoside

>  <Synonyms> (378)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (378)
GABA Receptor

>  <CAS> (378)
602-41-5

>  <URL> (378)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/09242413542D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0619    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    4.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4852    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    8.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    8.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    9.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4835    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9043    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1167    0.0027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8963    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  2  0  0  0  0
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  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 16  5  1  0  0  0  0
  9  6  1  0  0  0  0
 22  6  1  0  0  0  0
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 24  8  1  0  0  0  0
 23  9  1  0  0  0  0
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M  END
>  <Mol_ID> (379)
3552

>  <Formula> (379)
C22H24ClFN4

>  <MolWeight> (379)
398.9041632

>  <Cat> (379)
S5058

>  <Name> (379)
Revaprazan Hydrochloride

>  <Synonyms> (379)
YH1885

>  <Target> (379)
ATPase,Proton Pump

>  <Form> (379)
HCl

>  <CAS> (379)
178307-42-1

>  <URL> (379)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S4957 Linalool.cdx
csChFnd80/09242413542D

 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
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  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (380)
3579

>  <Formula> (380)
C10H18O

>  <MolWeight> (380)
154.24932

>  <Cat> (380)
S4957

>  <Name> (380)
Linalool

>  <Synonyms> (380)
Phantol

>  <Target> (380)
NMDAR

>  <Form> (380)
free base

>  <CAS> (380)
78-70-6

>  <URL> (380)
http://selleckchem.com/products/linalool.html

$$$$
GLPG1837.cdx
csChFnd80/09242413542D

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  1 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  2  0  0  0  0
M  END
>  <Mol_ID> (381)
3592

>  <Formula> (381)
C16H20N4O3S

>  <MolWeight> (381)
348.42

>  <Cat> (381)
S8698

>  <Name> (381)
GLPG1837

>  <Synonyms> (381)
ABBV-974

>  <Target> (381)
CFTR

>  <Form> (381)
free base

>  <CAS> (381)
1654725-02-6

>  <URL> (381)
http://selleckchem.com/products/glpg1837.html

$$$$
S5027 Mebeverine Hydrochloride.cdx
csChFnd80/09242413542D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.2000    0.0000 C   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
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    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
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    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
   18.1865    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 25 27  2  0  0  0  0
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 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (382)
3594

>  <Formula> (382)
C25H36ClNO5

>  <MolWeight> (382)
466.01004

>  <Cat> (382)
S5027

>  <Name> (382)
Mebeverine Hydrochloride

>  <Synonyms> (382)
Duspatalin Hydrochloride, Duspatal Hydrochloride, Colofac Hydrochloride

>  <Target> (382)
Others

>  <Form> (382)
hydrochloride

>  <CAS> (382)
2753-45-9

>  <URL> (382)
http://selleckchem.com/products/mebeverine-hydrochlo.html

$$$$
S5032 Mephenesin.cdx
csChFnd80/09242413542D

 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> (383)
3597

>  <Formula> (383)
C10H14O3

>  <MolWeight> (383)
182.21636

>  <Cat> (383)
S5032

>  <Name> (383)
Mephenesin

>  <Synonyms> (383)
Decontractyl, Cresoxydiol, Memphenesin, Mephedan

>  <Target> (383)
NMDAR

>  <Form> (383)
free base

>  <CAS> (383)
59-47-2

>  <URL> (383)
http://selleckchem.com/products/mephenesin.html

$$$$
S5042 Bevantolol hydrochloride.cdx
csChFnd80/09242413542D

 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
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (384)
3600

>  <Formula> (384)
C20H28ClNO4

>  <MolWeight> (384)
381.89362

>  <Cat> (384)
S5042

>  <Name> (384)
Bevantolol hydrochloride

>  <Synonyms> (384)
NC-1400 hydrochloride

>  <Target> (384)
Adrenergic Receptor

>  <Form> (384)
hydrochloride

>  <CAS> (384)
42864-78-8

>  <URL> (384)
http://selleckchem.com/products/bevantolol-hydrochloride.html

$$$$
S5222 Coluracetam.cdx
csChFnd80/09242413542D

 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
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    9.2060    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3670    0.0672    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
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 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (385)
3611

>  <Formula> (385)
C19H23N3O3

>  <MolWeight> (385)
341.40422

>  <Cat> (385)
S5222

>  <Name> (385)
Coluracetam

>  <Synonyms> (385)
MKC-231, BCI-540

>  <Target> (385)
GluR

>  <Form> (385)
free base

>  <CAS> (385)
135463-81-9

>  <URL> (385)
http://selleckchem.com/products/coluracetam.html

$$$$
S5302 6-Methoxy-2-naphthoic acid.cdx
csChFnd80/09242413542D

 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
    7.2743    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  6 10  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
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M  END
>  <Mol_ID> (386)
3614

>  <Formula> (386)
C12H10O3

>  <MolWeight> (386)
202.206

>  <Cat> (386)
S5302

>  <Name> (386)
6-Methoxy-2-naphthoic acid

>  <Synonyms> (386)
6-Methoxy-2-naphthalenecarboxylic acid

>  <Target> (386)
NMDAR

>  <Form> (386)
free base

>  <CAS> (386)
2471-70-7

>  <URL> (386)
http://selleckchem.com/products/6-methoxy-2-naphthoic-acid.html

$$$$
S5228 Minoxidil sulphate.cdx
csChFnd80/09242413542D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4062    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    4.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    5.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4062    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4109   10.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
 13  3  2  0  0  0  0
  4  6  1  0  0  0  0
  9  4  1  0  0  0  0
  6  5  2  0  0  0  0
 10  5  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
>  <Mol_ID> (387)
3635

>  <Formula> (387)
C9H15N5O4S

>  <MolWeight> (387)
289.3115

>  <Cat> (387)
S5228

>  <Name> (387)
Minoxidil sulphate

>  <Synonyms> (387)
U-58838

>  <Target> (387)
Others

>  <Form> (387)
free base

>  <CAS> (387)
83701-22-8

>  <URL> (387)
http://selleckchem.com/products/minoxidil-sulphate.html

$$$$
S5274 GS967.cdx
csChFnd80/09242413542D

 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
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 14 15  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 17 20  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (388)
3640

>  <Formula> (388)
C14H7F6N3O

>  <MolWeight> (388)
347.2152992

>  <Cat> (388)
S5274

>  <Name> (388)
GS967

>  <Synonyms> (388)
GS458967

>  <Target> (388)
Sodium Channel

>  <Form> (388)
free base

>  <CAS> (388)
1262618-39-2

>  <URL> (388)
http://selleckchem.com/products/gs967.html

$$$$
S5308 7-(Diethylamino)coumarin-3-carboxylic acid.cdx
csChFnd80/09242413542D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0068    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0068    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    4.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    4.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    2.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    2.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6477    4.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    2.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670    2.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8019    4.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6477    6.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421    2.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    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  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 10  1  0  0  0  0
  8  9  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
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (389)
3644

>  <Formula> (389)
C14H15NO4

>  <MolWeight> (389)
261.2732

>  <Cat> (389)
S5308

>  <Name> (389)
7-(Diethylamino)coumarin-3-carboxylic acid

>  <Synonyms> (389)
7-DCCA

>  <Target> (389)
Others

>  <Form> (389)
free base

>  <CAS> (389)
50995-74-9

>  <URL> (389)
http://selleckchem.com/products/7-diethylamino-coumarin-3-carboxylic-acid.html

$$$$
S5311 Pyridoxal phosphate.cdx
csChFnd80/09242413542D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0545    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    2.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    2.8369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    4.0815    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
  3  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  2  0  0  0  0
  1 11  2  0  0  0  0
 12 13  2  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
  4 14  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (390)
3646

>  <Formula> (390)
C8H10NO6P

>  <MolWeight> (390)
247.141861

>  <Cat> (390)
S5311

>  <Name> (390)
Pyridoxal phosphate

>  <Synonyms> (390)
pyridoxal 5'-phosphate, PAL-P, PLP, Vitamin B6 phosphate

>  <Target> (390)
Vitamin

>  <Form> (390)
free base

>  <CAS> (390)
54-47-7

>  <URL> (390)
http://selleckchem.com/products/pyridoxal-phosphate.html

$$$$
S5253 Cisapride.cdx
csChFnd80/09242413542D

 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
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    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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> (391)
3659

>  <Formula> (391)
C23H29ClFN3O4

>  <MolWeight> (391)
465.9454632

>  <Cat> (391)
S5253

>  <Name> (391)
Cisapride (R 51619)

>  <Synonyms> (391)
Kaudalit, Kinestase, Prepulsid, Presid, Pridesia, Propulsid

>  <Target> (391)
5-HT Receptor

>  <CAS> (391)
81098-60-4

>  <URL> (391)
http://selleckchem.com/products/cisapride.html

$$$$
S5257 Doxapram.cdx
csChFnd80/09242413542D

 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> (392)
3660

>  <Formula> (392)
C24H30N2O2

>  <MolWeight> (392)
378.5072

>  <Cat> (392)
S5257

>  <Name> (392)
Doxapram

>  <Synonyms> (392)
N/A

>  <Target> (392)
Potassium Channel

>  <Form> (392)
free base

>  <CAS> (392)
309-29-5

>  <URL> (392)
http://selleckchem.com/products/doxapram.html

$$$$
S5490 Disopyramide.cdx
csChFnd80/09242413542D

 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> (393)
3668

>  <Formula> (393)
C21H29N3O

>  <MolWeight> (393)
339.47446

>  <Cat> (393)
S5490

>  <Name> (393)
Disopyramide

>  <Synonyms> (393)
N/A

>  <Target> (393)
Sodium Channel

>  <CAS> (393)
3737-09-5

>  <URL> (393)
http://selleckchem.com/products/disopyramide.html

$$$$
S5271 Suloctidil.cdx
csChFnd80/09242413542D

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.0640    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    2.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6544    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.1142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2782    4.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026    2.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1274    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3398    2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7646    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1895    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4019    2.8147    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  6  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 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
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 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
M  END
>  <Mol_ID> (394)
3676

>  <Formula> (394)
C20H35NOS

>  <MolWeight> (394)
337.563

>  <Cat> (394)
S5271

>  <Name> (394)
Suloctidil

>  <Synonyms> (394)
N/A

>  <Target> (394)
Fungal

>  <Form> (394)
free base

>  <CAS> (394)
54767-75-8

>  <URL> (394)
http://selleckchem.com/products/suloctidil.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/09242413542D

 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
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   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> (395)
3677

>  <Formula> (395)
C23H26ClN

>  <MolWeight> (395)
351.91224

>  <Cat> (395)
S5279

>  <Name> (395)
Fendiline hydrochloride

>  <Synonyms> (395)
N/A

>  <Target> (395)
Calcium Channel,Ras

>  <Form> (395)
hydrochloride

>  <CAS> (395)
13636-18-5

>  <URL> (395)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5479 Cloperastine hydrochloride.cdx
csChFnd80/09242413542D

 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
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    7.2745    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0769    7.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (396)
3711

>  <Formula> (396)
C20H25Cl2NO

>  <MolWeight> (396)
366.3246

>  <Cat> (396)
S5479

>  <Name> (396)
Cloperastine hydrochloride

>  <Synonyms> (396)
HT-11 hydrochloride

>  <Target> (396)
Histamine Receptor

>  <Form> (396)
hydrochloride

>  <CAS> (396)
14984-68-0

>  <URL> (396)
http://selleckchem.com/products/cloperastine-hydrochloride.html

$$$$
S5154 Tetrahydropiperine.cdx
csChFnd80/09242413542D

 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
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   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> (397)
3752

>  <Formula> (397)
C17H23NO3

>  <MolWeight> (397)
289.36942

>  <Cat> (397)
S5154

>  <Name> (397)
Tetrahydropiperine

>  <Synonyms> (397)
Cosmoperine

>  <Target> (397)
Others

>  <Form> (397)
free base

>  <CAS> (397)
23434-88-0

>  <URL> (397)
http://selleckchem.com/products/tetrahydropiperine.html

$$$$
S5319 AWD 131-138.cdx
csChFnd80/09242413542D

 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
    4.9498    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    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  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  3  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 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
  5 13  1  0  0  0  0
M  END
>  <Mol_ID> (398)
3764

>  <Formula> (398)
C13H14ClN3O2

>  <MolWeight> (398)
279.72216

>  <Cat> (398)
S5319

>  <Name> (398)
Imepitoin

>  <Synonyms> (398)
ELB-138,AWD 131-138

>  <Target> (398)
GABA Receptor

>  <Form> (398)
free base

>  <CAS> (398)
188116-07-6

>  <URL> (398)
http://selleckchem.com/products/awd-131-138.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/09242413542D

 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
    0.7238    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1100    2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    4.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  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> (399)
3789

>  <Formula> (399)
C10H18O

>  <MolWeight> (399)
154.24932

>  <Cat> (399)
S5419

>  <Name> (399)
1,4-Cineole

>  <Synonyms> (399)
Isocineole

>  <Target> (399)
TRP Channel

>  <Form> (399)
free base

>  <CAS> (399)
470-67-7

>  <URL> (399)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5514 Lanthanum(III) chloride heptahydrate.cdx
csChFnd80/09242413542D

 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> (400)
3837

>  <Formula> (400)
Cl3H14LaO7

>  <MolWeight> (400)
371.37146

>  <Cat> (400)
S5514

>  <Name> (400)
Lanthanum(III) chloride heptahydrate

>  <Synonyms> (400)
N/A

>  <Target> (400)
Calcium Channel

>  <Form> (400)
salt

>  <CAS> (400)
10025-84-0

>  <URL> (400)
http://selleckchem.com/products/lanthanum-iii-chloride-heptahydrate.html

$$$$
S5517 N-Phenylanthranilic acid.cdx
csChFnd80/09242413542D

 16 17  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
    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 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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    0.7000    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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  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
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (401)
3839

>  <Formula> (401)
C13H11NO2

>  <MolWeight> (401)
213.23194

>  <Cat> (401)
S5517

>  <Name> (401)
Fenamic acid

>  <Synonyms> (401)
N-Phenylanthranilic acid, 2-(Phenylamino)benzoic acid, 2-Anilinobenzoic acid, Diphenylamine-2-carboxylic acid

>  <Target> (401)
Immunology & Inflammation related

>  <Form> (401)
free base

>  <CAS> (401)
91-40-7

>  <URL> (401)
http://selleckchem.com/products/fenamic-acid.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/09242413542D

 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> (402)
3850

>  <Formula> (402)
C17H20N2O2

>  <MolWeight> (402)
284.3529

>  <Cat> (402)
S5538

>  <Name> (402)
Tropisetron

>  <Synonyms> (402)
ICS 205-930

>  <Target> (402)
5-HT Receptor,AChR

>  <Form> (402)
free base

>  <CAS> (402)
89565-68-4

>  <URL> (402)
http://selleckchem.com/products/tropisetron.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/09242413542D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0955   14.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955   17.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9166   18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   15.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   13.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9155   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5309   18.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3288   16.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5717   18.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   14.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3415   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7109   19.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8633   19.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9075   15.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5696   20.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8763   20.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9075   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   14.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0035   21.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4859   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2690   10.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519    9.8138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   10.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0519    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4133    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4133    7.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    7.0080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    7.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7746    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (403)
3860

>  <Formula> (403)
C49H76O20

>  <MolWeight> (403)
985.11574

>  <Cat> (403)
S5554

>  <Name> (403)
Lanatoside C

>  <Synonyms> (403)
N/A

>  <Target> (403)
Akt,Antiviral,Apoptosis related,Autophagy,JAK,mTOR,PI3K,STAT,Wnt/beta-catenin

>  <Form> (403)
free base

>  <CAS> (403)
17575-22-3

>  <URL> (403)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5556 (-)-Sparteini Sulfas.cdx
csChFnd80/09242413542D

 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
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    4.8375    1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8563    4.4315    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
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  2  6  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
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M  END
>  <Mol_ID> (404)
3862

>  <Formula> (404)
C15H38N2O9S

>  <MolWeight> (404)
422.53522

>  <Cat> (404)
S5556

>  <Name> (404)
(-)-Sparteine Sulfate

>  <Synonyms> (404)
N/A

>  <Target> (404)
Sodium Channel

>  <Form> (404)
sulfate pentahydrate

>  <CAS> (404)
6160-12-9

>  <URL> (404)
http://selleckchem.com/products/sparteini-sulfas.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/09242413542D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.4269    4.8810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293    3.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6913    4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    7.6873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   12.1150    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3274    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1153    7.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    6.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5398    7.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7522    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9647    7.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 25  1  0  0  0  0
  2  3  1  0  0  0  0
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 11 12  2  0  0  0  0
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  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  2  0  0  0  0
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 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
  3  7  1  1  0  0  0
 13 17  1  0  0  0  0
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 14 18  1  0  0  0  0
  1  8  1  1  0  0  0
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 17 19  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 33  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (405)
3866

>  <Formula> (405)
C24H35ClO9

>  <MolWeight> (405)
502.9823

>  <Cat> (405)
S5566

>  <Name> (405)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (405)
N/A

>  <Target> (405)
SGLT

>  <Form> (405)
monohydrate

>  <CAS> (405)
960404-48-2

>  <URL> (405)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S5567 Trimethadione.cdx
csChFnd80/09242413542D

 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> (406)
3867

>  <Formula> (406)
C6H9NO3

>  <MolWeight> (406)
143.14056

>  <Cat> (406)
S5567

>  <Name> (406)
Trimethadione

>  <Synonyms> (406)
N/A

>  <Target> (406)
Calcium Channel

>  <CAS> (406)
127-48-0

>  <URL> (406)
http://selleckchem.com/products/trimethadione.html

$$$$
S5585 Citronellal.cdx
csChFnd80/09242413542D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  3  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
    7.2746    0.0000    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
    3.6373    0.7000    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
    2.4249    0.0000    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (407)
3880

>  <Formula> (407)
C10H18O

>  <MolWeight> (407)
154.24932

>  <Cat> (407)
S5585

>  <Name> (407)
Citronellal

>  <Synonyms> (407)
Rhodinal; 2,3-Dihydrocitral

>  <Target> (407)
Others

>  <Form> (407)
free base

>  <CAS> (407)
106-23-0

>  <URL> (407)
https://www.selleckchem.com/products/citronellal-rhodinal.html

$$$$
S5596 (1S)-(-)-¦Á-Pinene.cdx
csChFnd80/09242413542D

 12 13  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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  1  4  1  0  0  0  0
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M  END
>  <Mol_ID> (408)
3885

>  <Formula> (408)
C10H16

>  <MolWeight> (408)
136.23404

>  <Cat> (408)
S5596

>  <Name> (408)
(1S)-(-)-¦Á-Pinene

>  <Synonyms> (408)
N/A

>  <Target> (408)
GABA Receptor

>  <Form> (408)
free base

>  <CAS> (408)
7785-26-4

>  <URL> (408)
http://selleckchem.com/products/1s-alpha-pinene.html

$$$$
S3935 Nonivamide.cdx
csChFnd80/09242413542D

 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
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 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> (409)
3902

>  <Formula> (409)
C17H27NO3

>  <MolWeight> (409)
293.40118

>  <Cat> (409)
S3935

>  <Name> (409)
Nonivamide

>  <Synonyms> (409)
pelargonic acid vanillylamide, Pseudocapsaicin, Vanillyl-N-nonylamide

>  <Target> (409)
TRP Channel

>  <Form> (409)
free base

>  <CAS> (409)
2444-46-4

>  <URL> (409)
https://www.selleckchem.com/products/nonivamide.html

$$$$
S5247 Selamectin.cdx
csChFnd80/09242413542D

 58 64  0  0  0  0  0  0  0  0999 V2000
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   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
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   14.4861    9.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4142   11.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    9.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (410)
3913

>  <Formula> (410)
C43H63NO11

>  <MolWeight> (410)
769.96042

>  <Cat> (410)
S5247

>  <Name> (410)
Selamectin

>  <Synonyms> (410)
UK-124114

>  <Target> (410)
Parasite

>  <Form> (410)
free base

>  <CAS> (410)
220119-17-5

>  <URL> (410)
https://www.selleckchem.com/products/selamectin.html

$$$$
S5357 Safinamide.cdx
csChFnd80/09242413542D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5167    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302    4.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5167    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9437    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    3.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1573    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1573    5.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (411)
3922

>  <Formula> (411)
C17H19FN2O2

>  <MolWeight> (411)
302.3433632

>  <Cat> (411)
S5357

>  <Name> (411)
Safinamide

>  <Synonyms> (411)
EMD-1195686, PNU-15774E

>  <Target> (411)
MAO

>  <Form> (411)
free base

>  <CAS> (411)
133865-89-1

>  <URL> (411)
http://selleckchem.com/products/safinamide.html

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (412)
3934

>  <Formula> (412)
C22H25ClO7

>  <MolWeight> (412)
436.8827

>  <Cat> (412)
S5413

>  <Name> (412)
Ertugliflozin

>  <Synonyms> (412)
MK-8835, PF-04971729

>  <Target> (412)
SGLT

>  <Form> (412)
free base

>  <CAS> (412)
1210344-57-2

>  <URL> (412)
https://www.selleckchem.com/products/ertugliflozin.html

$$$$
CID16020046 (CID 16020046).cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (413)
3937

>  <Formula> (413)
C25H19N3O4

>  <MolWeight> (413)
425.43606

>  <Cat> (413)
S8694

>  <Name> (413)
CID16020046

>  <Synonyms> (413)
C390-0219

>  <Target> (413)
Cannabinoid Receptor

>  <Form> (413)
free base

>  <CAS> (413)
834903-43-4

>  <URL> (413)
https://www.selleckchem.com/products/cid16020046.html

$$$$
S5482 Prilocaine hydrochloride.cdx
csChFnd80/09242413542D

 17 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (414)
3940

>  <Formula> (414)
C13H21ClN2O

>  <MolWeight> (414)
256.77164

>  <Cat> (414)
S5482

>  <Name> (414)
Prilocaine hydrochloride

>  <Synonyms> (414)
N/A

>  <Target> (414)
Others

>  <Form> (414)
hydrochloride

>  <CAS> (414)
1786-81-8

>  <URL> (414)
https://www.selleckchem.com/products/prilocaine-hydrochloride.html

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (415)
3955

>  <Formula> (415)
C21H25NO4

>  <MolWeight> (415)
355.4275

>  <Cat> (415)
S5559

>  <Name> (415)
Tetrahydropalmatine

>  <Synonyms> (415)
Rotundine

>  <Target> (415)
Dopamine Receptor

>  <Form> (415)
free base

>  <CAS> (415)
2934-97-6

>  <URL> (415)
http://selleckchem.com/products/tetrahydropalmatine.html

$$$$
S5255 Nicardipine.cdx
csChFnd80/09242413542D

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 10 18  1  0  0  0  0
 10 19  2  0  0  0  0
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 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
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 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (416)
3968

>  <Formula> (416)
C26H29N3O6

>  <MolWeight> (416)
479.52496

>  <Cat> (416)
S5255

>  <Name> (416)
Nicardipine

>  <Synonyms> (416)
YC-93

>  <Target> (416)
Calcium Channel

>  <CAS> (416)
55985-32-5

>  <URL> (416)
https://www.selleckchem.com/products/nicardipine.html

$$$$
S5672 Hydroxyhexamide.cdx
csChFnd80/09242413542D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    2.7935    3.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9170    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    3.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6187    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9172    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  2  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  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 17  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (417)
3978

>  <Formula> (417)
C15H22N2O4S

>  <MolWeight> (417)
326.41118

>  <Cat> (417)
S5672

>  <Name> (417)
Hydroxyhexamide

>  <Target> (417)
Others

>  <Form> (417)
free base

>  <CAS> (417)
3168-01-2

>  <URL> (417)
https://www.selleckchem.com/products/hydroxyhexamide.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/09242413542D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    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
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  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
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  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
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  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  2  0  0  0  0
M  END
>  <Mol_ID> (418)
4006

>  <Formula> (418)
C15H24N2O2

>  <MolWeight> (418)
264.36326

>  <Cat> (418)
S9384

>  <Name> (418)
Sophocarpine Monohydrate

>  <Target> (418)
Immunology & Inflammation related

>  <Form> (418)
free base

>  <CAS> (418)
145572-44-7

>  <URL> (418)
https://www.selleckchem.com/products/sophocarpine-monohydrate.html

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/09242413542D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5790    1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    3.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5163    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7368    4.5427    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
  1  6  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  4  9  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
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  6  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 16 22  1  1  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (419)
4014

>  <Formula> (419)
C22H28N2O4

>  <MolWeight> (419)
384.46872

>  <Cat> (419)
S9400

>  <Name> (419)
Rhynchophylline

>  <Synonyms> (419)
Mitrinermine

>  <Target> (419)
Calcium Channel

>  <Form> (419)
free base

>  <CAS> (419)
76-66-4

>  <URL> (419)
https://www.selleckchem.com/products/rhynchophylline.html

$$$$
S9409 Kavain.cdx
csChFnd80/09242413542D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8364    2.7961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6274    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449    2.8004    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  1  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  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  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
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (420)
4023

>  <Formula> (420)
C14H14O3

>  <MolWeight> (420)
230.25916

>  <Cat> (420)
S9409

>  <Name> (420)
Kavain

>  <Synonyms> (420)
(+)-Kavain

>  <Target> (420)
GABA Receptor

>  <Form> (420)
free base

>  <CAS> (420)
500-64-1

>  <URL> (420)
https://www.selleckchem.com/products/kavain.html

$$$$

csChFnd80/09242413542D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4245    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    7.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384    9.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937    7.1896    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
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 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  8 15  2  0  0  0  0
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 15 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  1  0  0  0
 17 18  1  1  0  0  0
  7 19  1  1  0  0  0
  6 20  1  1  0  0  0
  1 21  1  1  0  0  0
  2 22  1  6  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 10 26  1  6  0  0  0
 11 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  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 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (421)
4024

>  <Formula> (421)
C32H40O8

>  <MolWeight> (421)
552.6552

>  <Cat> (421)
S9410

>  <Name> (421)
Euphorbia factor L1

>  <Target> (421)
Apoptosis related

>  <CAS> (421)
76376-43-7

>  <URL> (421)
https://www.selleckchem.com/products/euphorbia-factor-l1.html

$$$$
S9434 8-Gingerol.cdx
csChFnd80/09242413542D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6508    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    4.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775    4.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4284    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    4.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9267    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3514    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5638    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7762    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9886    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2009    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    6.3160    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
  5  9  1  0  0  0  0
  6  8  2  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
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
M  END
>  <Mol_ID> (422)
4044

>  <Formula> (422)
C19H30O4

>  <MolWeight> (422)
322.4391

>  <Cat> (422)
S9434

>  <Name> (422)
8-Gingerol

>  <Target> (422)
Others

>  <Form> (422)
free base

>  <CAS> (422)
23513-08-8

>  <URL> (422)
https://www.selleckchem.com/products/8-gingerol.html

$$$$
S9439 Kaurenoic acid.cdx
csChFnd80/09242413542D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.5384    5.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7472    4.5308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3221    4.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5384    6.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    3.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    3.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1056    5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    5.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9635    6.6248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5384    2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1607    5.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    2.4251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8892    4.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5157    6.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    3.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    1.0816    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  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
 12  5  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  8 23  1  1  0  0  0
  1 24  1  1  0  0  0
M  END
>  <Mol_ID> (423)
4049

>  <Formula> (423)
C20H30O2

>  <MolWeight> (423)
302.451

>  <Cat> (423)
S9439

>  <Name> (423)
Kaurenoic acid

>  <Synonyms> (423)
kaurenoate, kaur-16-en-18-oic acid

>  <Target> (423)
Immunology & Inflammation related

>  <CAS> (423)
6730-83-2

>  <URL> (423)
https://www.selleckchem.com/products/kaurenoic-acid.html

$$$$
S9446 Dihydrokavain.cdx
csChFnd80/09242413542D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6455    2.7956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6455    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    2.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    4.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    6.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    7.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3015    0.6928    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  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
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  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6  8  1  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
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
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 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (424)
4055

>  <Formula> (424)
C14H16O3

>  <MolWeight> (424)
232.27504

>  <Cat> (424)
S9446

>  <Name> (424)
Dihydrokavain

>  <Synonyms> (424)
Marindinin

>  <Target> (424)
Sodium Channel

>  <Form> (424)
free base

>  <CAS> (424)
587-63-3

>  <URL> (424)
https://www.selleckchem.com/products/dihydrokavain.html

$$$$

csChFnd80/09242413542D

 45 48  0  0  0  0  0  0  0  0999 V2000
    4.8954    2.8655    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8954    4.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1025    2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1384    6.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    6.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2966    0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5295    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9295    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6295    4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9295    5.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0295    4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5575    5.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6040    6.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7144    5.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7256    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8542    6.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9021    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1115    5.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0949    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5452    7.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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  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
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  4 10  1  0  0  0  0
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  7 13  1  0  0  0  0
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 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
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 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
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 42 45  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (425)
4075

>  <Formula> (425)
C36H41N3O6

>  <MolWeight> (425)
611.72724

>  <Cat> (425)
S5861

>  <Name> (425)
Lercanidipine

>  <Synonyms> (425)
N/A

>  <Target> (425)
Calcium Channel

>  <Form> (425)
Free Base

>  <CAS> (425)
100427-26-7

>  <URL> (425)
http://www.selleckchem.com/products/lercanidipine.html

$$$$

csChFnd80/09242413542D

 18 20  0  0  0  0  0  0  0  0999 V2000
    9.8185    0.2674    0.0000 N   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
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    8.4870    0.7000    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
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    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
    3.6373    0.7000    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  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (426)
4099

>  <Formula> (426)
C15H12N2O

>  <MolWeight> (426)
236.26858

>  <Cat> (426)
S5915

>  <Name> (426)
OAC2

>  <Synonyms> (426)
N/A

>  <Target> (426)
OCT

>  <Form> (426)
Free Base

>  <CAS> (426)
6019-39-2

>  <URL> (426)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/09242413542D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3982    2.8093    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6342    0.7182    0.0000 C   0  0  0  0  0  0  0  0  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
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
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M  END
>  <Mol_ID> (427)
4118

>  <Formula> (427)
C13H25NO

>  <MolWeight> (427)
211.3437

>  <Cat> (427)
S6122

>  <Name> (427)
Cyclohexanecarboxamide

>  <Synonyms> (427)
Ethyl menthane carboxamide, WS3, N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexanecarboxamide, Hexahydrobenzamide

>  <Target> (427)
TRP Channel

>  <Form> (427)
Free Base

>  <CAS> (427)
39711-79-0

>  <URL> (427)
https://www.selleckchem.com/products/cyclohexanecarboxamide.html

$$$$
S9064 Trilobatin.cdx
csChFnd80/09242413542D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.8467    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8467    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6338    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4210    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8467    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4210    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8467    6.2975    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
  1 11  1  1  0  0  0
 12 10  1  0  0  0  0
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 14  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
  2 17  1  6  0  0  0
  3 18  1  1  0  0  0
  6 19  1  6  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 16  1  0  0  0  0
  9 25  1  1  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 22  2  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 25  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (428)
4188

>  <Formula> (428)
C21H24O10

>  <MolWeight> (428)
436.40926

>  <Cat> (428)
S9064

>  <Name> (428)
Trilobatin

>  <Synonyms> (428)
P-Phlorizin

>  <Target> (428)
HIV,Immunology & Inflammation related

>  <CAS> (428)
4192-90-9

>  <URL> (428)
https://www.selleckchem.com/products/trilobatin.html

$$$$
S9065 Songorine.cdx
csChFnd80/09242413542D

 31 36  0  0  0  0  0  0  0  0999 V2000
    5.7259    4.4770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0935    3.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7831    4.3467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.8759    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    2.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6419    1.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2546    3.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
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  4  3  1  0  0  0  0
  2  3  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 15  1  0  0  0  0
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 22 24  2  0  0  0  0
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 29  1  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  6  0  0  0
  6  1  1  0  0  0  0
  1 31  1  6  0  0  0
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (429)
4189

>  <Formula> (429)
C22H31NO3

>  <MolWeight> (429)
357.48644

>  <Cat> (429)
S9065

>  <Name> (429)
Songorine

>  <Synonyms> (429)
FS145273

>  <Target> (429)
ADC Cytotoxin,GABA Receptor

>  <Form> (429)
free base

>  <CAS> (429)
509-24-0

>  <URL> (429)
https://www.selleckchem.com/products/songorine.html

$$$$
S9084 Rhoifolin.cdx
csChFnd80/09242413542D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 14  1  1  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 27 23  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  6  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  6  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (430)
4207

>  <Formula> (430)
C27H30O14

>  <MolWeight> (430)
578.5187

>  <Cat> (430)
S9084

>  <Name> (430)
Rhoifolin

>  <Synonyms> (430)
Rhoifoloside, Apigenin 7-O-neohesperidoside, Apigenin-7-O-rhamnoglucoside

>  <Target> (430)
Anti-infection,Immunology & Inflammation related

>  <Form> (430)
free base

>  <CAS> (430)
17306-46-6

>  <URL> (430)
https://www.selleckchem.com/products/rhoifolin.html

$$$$
S9086 Dihydrocapsaicin.cdx
csChFnd80/09242413542D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6423    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7041    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9786    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (431)
4209

>  <Formula> (431)
C18H29NO3

>  <MolWeight> (431)
307.42776

>  <Cat> (431)
S9086

>  <Name> (431)
Dihydrocapsaicin

>  <Synonyms> (431)
6,7-Dihydrocapsaicin, 8-Methyl-N-vanillylnonanamide, CCRIS1589

>  <Target> (431)
TRP Channel

>  <Form> (431)
free base

>  <CAS> (431)
19408-84-5

>  <URL> (431)
https://www.selleckchem.com/products/dihydrocapsaicin.html

$$$$
S9089 Magnoflorine.cdx
csChFnd80/09242413542D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2747    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.7725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8498    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2725    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
    2.4250    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1725    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
    2.4250    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.3725    0.0000 H   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
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3 26  1  6  0  0  0
 10  4  1  0  0  0  0
  6  4  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6  8  1  0  0  0  0
 16  6  1  0  0  0  0
 12  7  2  0  0  0  0
 15  7  1  0  0  0  0
 18  9  1  0  0  0  0
 11  9  2  0  0  0  0
 14 10  2  0  0  0  0
 19 10  1  0  0  0  0
 11 12  1  0  0  0  0
 20 11  1  0  0  0  0
 13 15  1  0  0  0  0
 23 14  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (432)
4212

>  <Formula> (432)
C20H24NO4+

>  <MolWeight> (432)
342.40886

>  <Cat> (432)
S9089

>  <Name> (432)
Magnoflorine

>  <Synonyms> (432)
Escholin, Thalictrin

>  <Target> (432)
Tyrosinase

>  <Form> (432)
free base

>  <CAS> (432)
2141-09-5

>  <URL> (432)
https://www.selleckchem.com/products/magnoflorine.html

$$$$
S9100 Fraxinellone.cdx
csChFnd80/09242413542D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4309    3.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7621    3.9416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4309    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    4.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    5.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    6.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    0.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9181    6.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    7.4763    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  6  0  0  0
  2  6  1  6  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
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (433)
4222

>  <Formula> (433)
C14H16O3

>  <MolWeight> (433)
232.27504

>  <Cat> (433)
S9100

>  <Name> (433)
Fraxinellone

>  <Target> (433)
Immunology & Inflammation related

>  <Form> (433)
free base

>  <CAS> (433)
28808-62-0

>  <URL> (433)
https://www.selleckchem.com/products/fraxinellone.html

$$$$
S9115 Wogonoside.cdx
csChFnd80/09242413542D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   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
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  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
    1.2124    2.8000    0.0000 C   0  0  2  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
    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
    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 O   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
    2.4249    6.3000    0.0000 C   0  0  0  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
   12.1244    2.1000    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
    2.4249    0.7000    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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   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    7.0000    0.0000 O   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
   12.1244    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
   13.3368    0.0000    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
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
 13  1  1  0  0  0  0
  2  5  1  0  0  0  0
  9  2  1  0  0  0  0
  2 18  1  1  0  0  0
  7  3  1  0  0  0  0
 15  3  1  0  0  0  0
  4 16  1  1  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
 10  6  1  0  0  0  0
 19  7  2  0  0  0  0
  7 12  1  0  0  0  0
 11  8  1  0  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
  9 11  1  0  0  0  0
 12 10  2  0  0  0  0
 20 10  1  0  0  0  0
 11 24  1  1  0  0  0
 14 13  2  0  0  0  0
 26 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 25 15  1  0  0  0  0
 17 15  2  0  0  0  0
 21 18  2  0  0  0  0
 27 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29 20  2  0  0  0  0
 30 26  1  0  0  0  0
 32 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 31  2  0  0  0  0
 33 32  1  0  0  0  0
M  END
>  <Mol_ID> (434)
4235

>  <Formula> (434)
C22H20O11

>  <MolWeight> (434)
460.3876

>  <Cat> (434)
S9115

>  <Name> (434)
Wogonoside

>  <Synonyms> (434)
Oroxindin, Wogonin 7-O-glucuronide, Glychionide B

>  <Target> (434)
Immunology & Inflammation related

>  <Form> (434)
free base

>  <CAS> (434)
51059-44-0

>  <URL> (434)
https://www.selleckchem.com/products/wogonoside.html

$$$$
S9134 Spinosin.cdx
csChFnd80/09242413542D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.3281    4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158    4.2298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8880    4.9311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7546    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    7.6609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5411    4.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680    4.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    6.9575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7546    6.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    4.2316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1812    6.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1814    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    7.6397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8880    6.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680    7.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    9.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3281    6.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    2.8208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    9.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8818    2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4763    9.7881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5411    7.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3935    7.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680    2.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411    2.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    4.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3933    8.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6213    6.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    6.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    2.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    7.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8531    8.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8534    7.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6234    9.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   11.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655    9.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   11.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    8.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    5.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  6  1  2  0  0  0  0
 18  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
 11  3  1  0  0  0  0
  3 15  1  1  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 10  4  2  0  0  0  0
  5 15  1  1  0  0  0
  9  5  1  0  0  0  0
 17  5  1  0  0  0  0
 26  6  1  0  0  0  0
 13  7  1  0  0  0  0
 25  7  2  0  0  0  0
 21  8  1  0  0  0  0
 14  9  1  0  0  0  0
 16 10  1  0  0  0  0
 10 23  1  0  0  0  0
 19 11  1  0  0  0  0
 11 27  1  6  0  0  0
 12 13  2  0  0  0  0
 24 12  1  0  0  0  0
 16 12  1  0  0  0  0
 14 30  1  1  0  0  0
 20 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 33 18  1  0  0  0  0
 19 31  1  1  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  6  0  0  0
 21 37  1  6  0  0  0
 22 38  1  1  0  0  0
 28 24  1  0  0  0  0
 29 24  2  0  0  0  0
 36 28  2  0  0  0  0
 35 29  1  0  0  0  0
 42 33  1  0  0  0  0
 34 35  2  0  0  0  0
 39 34  1  0  0  0  0
 34 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
  9 43  1  6  0  0  0
M  END
>  <Mol_ID> (435)
4249

>  <Formula> (435)
C28H32O15

>  <MolWeight> (435)
608.54468

>  <Cat> (435)
S9134

>  <Name> (435)
Spinosin

>  <Synonyms> (435)
Flavoayamenin

>  <Target> (435)
Others

>  <Form> (435)
free base

>  <CAS> (435)
72063-39-9

>  <URL> (435)
https://www.selleckchem.com/products/spinosin.html

$$$$
S9140 Pulegone.cdx
csChFnd80/09242413542D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  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
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (436)
4255

>  <Formula> (436)
C10H16O

>  <MolWeight> (436)
152.23344

>  <Cat> (436)
S9140

>  <Name> (436)
Pulegone

>  <Target> (436)
TRP Channel

>  <Form> (436)
free base

>  <CAS> (436)
89-82-7

>  <URL> (436)
https://www.selleckchem.com/products/pulegone.html

$$$$
S9142 Sparteine.cdx
csChFnd80/09242413542D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.2170    3.8173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1993    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5970    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    2.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.4084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9005    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    3.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137    3.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2968    2.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4091    3.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7261    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    5.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    5.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    0.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    5.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
  9  2  1  0  0  0  0
  2 10  1  0  0  0  0
 10  1  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 12 17  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
  4  5  1  0  0  0  0
 12 18  1  6  0  0  0
  9 19  1  1  0  0  0
  1 12  1  0  0  0  0
  1 20  1  6  0  0  0
  2  3  1  0  0  0  0
  2 21  1  6  0  0  0
M  END
>  <Mol_ID> (437)
4257

>  <Formula> (437)
C15H26N2

>  <MolWeight> (437)
234.38034

>  <Cat> (437)
S9142

>  <Name> (437)
Sparteine

>  <Target> (437)
Sodium Channel

>  <Form> (437)
free base

>  <CAS> (437)
492-08-0

>  <URL> (437)
https://www.selleckchem.com/products/sparteine.html

$$$$
S9150 Daurisoline.cdx
csChFnd80/09242413542D

 45 50  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.0000    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
    1.2124    7.0000    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    9.1000    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    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
    0.0000    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    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    4.2000    0.0000 O   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
   13.3368    4.2000    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
   14.5492    4.9000    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
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   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    2.8000    0.0000 C   0  0  2  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
   16.9741    2.1000    0.0000 N   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
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    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
    9.6995    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  1  1  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  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 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  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
 25 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 31  2  0  0  0  0
 32 30  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (438)
4262

>  <Formula> (438)
C37H42N2O6

>  <MolWeight> (438)
610.73918

>  <Cat> (438)
S9150

>  <Name> (438)
Daurisoline

>  <Target> (438)
Autophagy

>  <Form> (438)
free base

>  <CAS> (438)
70553-76-3

>  <URL> (438)
https://www.selleckchem.com/products/daurisoline.html

$$$$
S9151 Praeruptorin E.cdx
csChFnd80/09242413542D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2651    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    2.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2126    6.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2126    4.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    6.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    8.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    9.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    8.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    6.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    6.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4  9  1  0  0  0  0
 13 16  1  0  0  0  0
  5  6  1  0  0  0  0
 13 17  1  0  0  0  0
  6  7  1  0  0  0  0
 15 18  1  6  0  0  0
  7  8  1  0  0  0  0
 14 19  1  6  0  0  0
  8  9  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 10  2  0  0  0  0
 21 22  1  0  0  0  0
 11 12  1  0  0  0  0
 22 23  1  0  0  0  0
 12  2  2  0  0  0  0
 22 24  1  0  0  0  0
  5 11  2  0  0  0  0
 19 25  1  0  0  0  0
  2  3  1  0  0  0  0
 25 26  1  0  0  0  0
  3  4  2  0  0  0  0
 26 27  1  0  0  0  0
  4  5  1  0  0  0  0
 26 28  2  0  0  0  0
 11 15  1  0  0  0  0
 28 29  1  0  0  0  0
 12  1  1  0  0  0  0
 25 30  2  0  0  0  0
  1 13  1  0  0  0  0
 20 31  2  0  0  0  0
M  END
>  <Mol_ID> (439)
4263

>  <Formula> (439)
C24H28O7

>  <MolWeight> (439)
428.47492

>  <Cat> (439)
S9151

>  <Name> (439)
Praeruptorin E

>  <Target> (439)
Calcium Channel

>  <Form> (439)
free base

>  <CAS> (439)
78478-28-1

>  <URL> (439)
https://www.selleckchem.com/products/praeruptorin-e.html

$$$$
S9176 Pimpinellin.cdx
csChFnd80/09242413542D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    5.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (440)
4281

>  <Formula> (440)
C13H10O5

>  <MolWeight> (440)
246.2155

>  <Cat> (440)
S9176

>  <Name> (440)
Pimpinellin

>  <Target> (440)
GABA Receptor

>  <CAS> (440)
131-12-4

>  <URL> (440)
https://www.selleckchem.com/products/pimpinellin.html

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/09242413542D

 25 24  0  0  0  0  0  0  0  0999 V2000
   10.8975    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224    4.9032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5348    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2223    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    4.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3033    4.3380    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   17.7033    4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1033    4.3380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    4.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  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
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (441)
4282

>  <Formula> (441)
C17H24N2O5S

>  <MolWeight> (441)
368.44786

>  <Cat> (441)
S9178

>  <Name> (441)
Sinapine thiocyanate

>  <Target> (441)
Others

>  <Form> (441)
free base

>  <CAS> (441)
7431-77-8

>  <URL> (441)
https://www.selleckchem.com/products/sinapine-thiocyanate.html

$$$$
S9179 Catharanthine hemitartrate.cdx
csChFnd80/09242413542D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.7877    8.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3885    9.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   10.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    8.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325    9.5262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1709   10.9095    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1568    8.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    7.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   10.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    9.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    7.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   11.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    6.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5225   11.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760   11.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    6.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288    9.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   11.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    9.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7486    9.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   11.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278    5.2966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325    8.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8165    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3916    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    6.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  4  1  0  0  0  0
 11 14  1  0  0  0  0
 12  1  1  0  0  0  0
 13  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 14 25  1  6  0  0  0
  5 26  1  1  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
 13 16  1  0  0  0  0
  9 10  2  0  0  0  0
 23 24  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  1  8  1  1  0  0  0
  9  3  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 29  2  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 30  1  0  0  0  0
 36 29  1  0  0  0  0
  8 37  2  0  0  0  0
M  END
>  <Mol_ID> (442)
4283

>  <Formula> (442)
C25H30N2O8

>  <MolWeight> (442)
486.5143

>  <Cat> (442)
S9179

>  <Name> (442)
Catharanthine hemitartrate

>  <Target> (442)
AChR

>  <Form> (442)
free base

>  <CAS> (442)
4168-17-6

>  <URL> (442)
https://www.selleckchem.com/products/catharanthine-hemitartrate.html

$$$$
S9223 Talatisamine.cdx
csChFnd80/09242413542D

 35 40  0  0  0  0  0  0  0  0999 V2000
    3.3835    5.8445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3835    4.6606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3835    7.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3796    6.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3329    6.4659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3329    4.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3501    3.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    4.2069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7459    5.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930    6.3573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2218    7.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    5.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673    7.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    2.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    4.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213    2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    5.2772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3058    5.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    7.4522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3413    8.3399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7953    1.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4128    4.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6594    7.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    8.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750    8.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    3.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    7.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622    3.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8039    9.5779    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
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  2  6  1  0  0  0  0
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  2 31  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  4 32  1  1  0  0  0
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  6 15  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  6  0  0  0
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 10 19  1  0  0  0  0
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 13 21  1  0  0  0  0
 16 22  1  0  0  0  0
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 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  6  0  0  0
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 22 28  1  0  0  0  0
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 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (443)
4311

>  <Formula> (443)
C24H39NO5

>  <MolWeight> (443)
421.57016

>  <Cat> (443)
S9223

>  <Name> (443)
Talatisamine

>  <Target> (443)
ADC Cytotoxin,Potassium Channel

>  <Form> (443)
free base

>  <CAS> (443)
20501-56-8

>  <URL> (443)
https://www.selleckchem.com/products/talatisamine.html

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/09242413542D

 39 41  0  0  0  0  0  0  0  0999 V2000
    8.4870    8.0167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870   10.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.1167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    8.7167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.8167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119   12.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   12.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   14.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570   15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244   16.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244   16.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9917   15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5885   14.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9426    7.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870    6.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971    7.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    5.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.7167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   10.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   10.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    5.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  1  0  0  0
  1 20  1  6  0  0  0
 23  1  1  0  0  0  0
  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  1  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 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (444)
4312

>  <Formula> (444)
C28H36O10

>  <MolWeight> (444)
532.57944

>  <Cat> (444)
S9224

>  <Name> (444)
Dehydroandrographolide Succinate

>  <Target> (444)
Antiviral,Bacterial

>  <Form> (444)
free base

>  <CAS> (444)
786593-06-4

>  <URL> (444)
https://www.selleckchem.com/products/dehydroandrographolide-succinate.html

$$$$
S9249 Securinine.cdx
csChFnd80/09242413542D

 17 20  0  0  0  0  0  0  0  0999 V2000
    3.4418    2.5731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3734    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    0.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    1.9649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4443    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    3.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3442    5.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154    1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    6.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    3.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
  4 17  1  1  0  0  0
  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  7  5  1  6  0  0  0
M  END
>  <Mol_ID> (445)
4334

>  <Formula> (445)
C13H15NO2

>  <MolWeight> (445)
217.2637

>  <Cat> (445)
S9249

>  <Name> (445)
Securinine

>  <Target> (445)
GABA Receptor

>  <Form> (445)
free base

>  <CAS> (445)
5610-40-2

>  <URL> (445)
https://www.selleckchem.com/products/securinine.html

$$$$
S9251 Oxypeucedanin.cdx
csChFnd80/09242413542D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5664    6.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    8.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832    6.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    6.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    8.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    8.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9919    6.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    6.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    8.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9933    8.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    6.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    8.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2057    8.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    4.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    3.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    2.5865    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4308    1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    1.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    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  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
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  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
 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
 18 19  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (446)
4336

>  <Formula> (446)
C16H14O5

>  <MolWeight> (446)
286.27936

>  <Cat> (446)
S9251

>  <Name> (446)
Oxypeucedanin

>  <Target> (446)
Potassium Channel

>  <Form> (446)
free base

>  <CAS> (446)
737-52-0

>  <URL> (446)
https://www.selleckchem.com/products/oxypeucedanin.html

$$$$
S9295 Dauricine.cdx
csChFnd80/09242413542D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    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
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    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
   14.5492    7.0000    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    6.3000    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
    7.2746    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
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    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
   15.7617    0.7000    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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    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
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
  8  7  2  0  0  0  0
 10  3  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  1  0  0  0
 19 18  1  0  0  0  0
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 21 17  1  0  0  0  0
 22 29  1  0  0  0  0
 23 21  2  0  0  0  0
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 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 27 35  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 30 19  1  0  0  0  0
 32 30  1  0  0  0  0
 33 36  2  0  0  0  0
 34 26  1  0  0  0  0
 35 43  1  0  0  0  0
 36 31  1  0  0  0  0
 37 23  1  0  0  0  0
 38 25  1  0  0  0  0
 39 28  1  0  0  0  0
 40 34  2  0  0  0  0
 41 34  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  2  0  0  0  0
 44 19  1  0  0  0  0
 45 37  1  0  0  0  0
 46 38  1  0  0  0  0
 28 22  2  0  0  0  0
 35 42  2  0  0  0  0
 32 20  1  0  0  0  0
 25 24  2  0  0  0  0
 31  9  1  0  0  0  0
M  END
>  <Mol_ID> (447)
4371

>  <Formula> (447)
C38H44N2O6

>  <MolWeight> (447)
624.76576

>  <Cat> (447)
S9295

>  <Name> (447)
Dauricine

>  <Target> (447)
NF-¦ÊB

>  <Form> (447)
free base

>  <CAS> (447)
524-17-4

>  <URL> (447)
https://www.selleckchem.com/products/dauricine.html

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/09242413542D

 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
    4.8807    4.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6534    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    4.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6683    4.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    4.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    6.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    5.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    7.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    7.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    7.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4992    6.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    8.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4992    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    8.4157    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  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  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  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 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 16 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (448)
4385

>  <Formula> (448)
C21H22O7

>  <MolWeight> (448)
386.39518

>  <Cat> (448)
S9315

>  <Name> (448)
Praeruptorin A

>  <Target> (448)
Akt,Calcium Channel,p38 MAPK

>  <Form> (448)
free base

>  <CAS> (448)
73069-25-7

>  <URL> (448)
https://www.selleckchem.com/products/praeruptorin-a-1.html

$$$$
S5371 Ajmaline.cdx
csChFnd80/09242413542D

 29 34  0  0  0  0  0  0  0  0999 V2000
    4.1379    3.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5365    2.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7527    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    5.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0726    4.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615    1.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4131    1.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    5.4284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3487    6.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    4.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7918    2.9157    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1529    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    4.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007    1.5736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9926    2.5169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0516    3.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4933    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8053    0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    0.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    0.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584    6.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    5.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5080    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  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  1  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
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  6  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  1  0  0  0
 12 13  1  0  0  0  0
 12 28  1  6  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  1  0  0  0
 19 22  1  6  0  0  0
 19 21  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (449)
4396

>  <Formula> (449)
C20H26N2O2

>  <MolWeight> (449)
326.43264

>  <Cat> (449)
S5371

>  <Name> (449)
Ajmaline

>  <Synonyms> (449)
Cardiorythmine, Tachmalin

>  <Target> (449)
Potassium Channel

>  <Form> (449)
free base

>  <CAS> (449)
4360-12-7

>  <URL> (449)
https://www.selleckchem.com/products/ajmaline.html

$$$$
S5392 Mepivacaine.cdx
csChFnd80/09242413542D

 18 19  0  0  0  0  0  0  0  0999 V2000
    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  3  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
    8.4870    4.2000    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
    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 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
    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
    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
    3.6373    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
  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> (450)
4423

>  <Formula> (450)
C15H22N2O

>  <MolWeight> (450)
246.34798

>  <Cat> (450)
S5392

>  <Name> (450)
Mepivacaine

>  <Synonyms> (450)
Carbocaine

>  <Target> (450)
Others

>  <Form> (450)
free base

>  <CAS> (450)
96-88-8

>  <URL> (450)
https://www.selleckchem.com/products/mepivacaine.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/09242413542D

 36 36  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3995    5.4124    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
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6249    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
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4995    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    7.8373    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
   11.7995    7.8373    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
    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
    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
    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    4.9000    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    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
   14.6620    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6533    2.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8788    4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8613    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    4.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8875    6.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0781    2.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8526    0.7343    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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  2  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
 25 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (451)
4426

>  <Formula> (451)
C26H33NO9

>  <MolWeight> (451)
503.54152

>  <Cat> (451)
S5507

>  <Name> (451)
Trimebutine maleate

>  <Synonyms> (451)
3, 4, 5-Trimethoxybenzoic Acid 2-(Dimethylamino)-2-phenylbutyl Ester Maleate Salt;

>  <Target> (451)
Opioid Receptor

>  <CAS> (451)
34140-59-5

>  <URL> (451)
https://www.selleckchem.com/products/trimebutine-maleate.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/09242413542D

 36 37  0  0  0  0  0  0  0  0999 V2000
   15.7617    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    6.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2326    7.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8403    7.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0174    8.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5868    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9792    9.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    8.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    7.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 35  2  0  0  0  0
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A   36
?0.5H2O?
M  END
>  <Mol_ID> (452)
4430

>  <Formula> (452)
C24H29N2O8PR

>  <MolWeight> (452)
504.469421

>  <Cat> (452)
S5703

>  <Name> (452)
Carvedilol Phosphate

>  <Target> (452)
Adrenergic Receptor

>  <Form> (452)
Phosphate

>  <CAS> (452)
610309-89-2

>  <URL> (452)
https://www.selleckchem.com/products/carvedilol-phosphate.html

$$$$
S5478 Dantrolene sodium.cdx
csChFnd80/09242413542D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0763    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9726    4.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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
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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  8  2  0  0  0  0
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 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (453)
4462

>  <Formula> (453)
C14H9N4NaO5

>  <MolWeight> (453)
336.23483

>  <Cat> (453)
S5478

>  <Name> (453)
Dantrolene sodium

>  <Synonyms> (453)
F 440

>  <Target> (453)
ADC Cytotoxin,Calcium Channel

>  <Form> (453)
free base

>  <CAS> (453)
14663-23-1

>  <URL> (453)
https://www.selleckchem.com/products/s5478-dantrolene-sodium.html

$$$$
S5504 Ropivacaine.cdx
csChFnd80/09242413542D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    3.6332    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
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 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
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (454)
4464

>  <Formula> (454)
C17H26N2O

>  <MolWeight> (454)
274.40114

>  <Cat> (454)
S5504

>  <Name> (454)
Ropivacaine

>  <Target> (454)
Others

>  <CAS> (454)
84057-95-4

>  <URL> (454)
https://www.selleckchem.com/products/ropivacaine.html

$$$$
S5710 Ambroxol.cdx
csChFnd80/09242413542D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    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
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    0.0000    4.1954    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    9.6968    5.6138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9079    6.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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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
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  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
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 12  8  1  6  0  0  0
 12 13  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
M  END
>  <Mol_ID> (455)
4476

>  <Formula> (455)
C13H18Br2N2O

>  <MolWeight> (455)
378.10282

>  <Cat> (455)
S5710

>  <Name> (455)
Ambroxol

>  <Target> (455)
Sodium Channel

>  <CAS> (455)
18683-91-5

>  <URL> (455)
https://www.selleckchem.com/products/ambroxol.html

$$$$
S9017 Columbianadin.cdx
csChFnd80/09242413542D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8471    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194    3.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5637    4.2894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1611    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    5.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4637    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    9.1391    0.0000 C   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  1  0  0  0  0
 13  2  2  0  0  0  0
  3  4  1  0  0  0  0
  7  3  1  0  0  0  0
 17  4  1  0  0  0  0
 11  5  1  0  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
 16  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  9 10  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
 18 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 15 12  2  0  0  0  0
 13 19  1  0  0  0  0
 20 14  2  0  0  0  0
 23 14  1  0  0  0  0
 19 17  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (456)
4486

>  <Formula> (456)
C19H20O5

>  <MolWeight> (456)
328.3591

>  <Cat> (456)
S9017

>  <Name> (456)
Columbianadin

>  <Synonyms> (456)
Zosimin, 2-Butenoic acid

>  <Target> (456)
Calcium Channel

>  <Form> (456)
free base

>  <CAS> (456)
5058-13-9

>  <URL> (456)
https://www.selleckchem.com/products/columbianadin.html

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/09242413542D

 59 64  0  0  0  0  0  0  0  0999 V2000
   14.9481    8.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6888    7.7888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9205    5.5735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7078    3.4979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1331    6.2729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7078    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9481    9.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (457)
4490

>  <Formula> (457)
C42H72O13

>  <MolWeight> (457)
785.01328

>  <Cat> (457)
S9022

>  <Name> (457)
20S-Ginsenoside Rg3

>  <Synonyms> (457)
3b-[2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]-dammar-24-ene-12b, 20 diol

>  <Target> (457)
Immunology & Inflammation related

>  <Form> (457)
free base

>  <CAS> (457)
14197-60-5

>  <URL> (457)
https://www.selleckchem.com/products/20s-ginsenoside-rg3.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (458)
4501

>  <Formula> (458)
C18H24ClNO

>  <MolWeight> (458)
305.84226

>  <Cat> (458)
S5664

>  <Name> (458)
Orphenadrine Hydrochloride

>  <Target> (458)
NMDAR

>  <Form> (458)
free base

>  <CAS> (458)
341-69-5

>  <URL> (458)
https://www.selleckchem.com/products/orphenadrine-hydrochloride.html

$$$$
S5717 Acetohexamide.cdx
csChFnd80/09242413542D

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M  END
>  <Mol_ID> (459)
4555

>  <Formula> (459)
C15H20N2O4S

>  <MolWeight> (459)
324.3953

>  <Cat> (459)
S5717

>  <Name> (459)
Acetohexamide

>  <Synonyms> (459)
N/A

>  <Target> (459)
Others

>  <Form> (459)
free base

>  <CAS> (459)
968-81-0

>  <URL> (459)
http://selleckchem.com/products/acetohexamide.html

$$$$

csChFnd80/09242413542D

 19 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (460)
4579

>  <Formula> (460)
C13H21N5O

>  <MolWeight> (460)
263.33874

>  <Cat> (460)
S4366

>  <Name> (460)
Pinacidil

>  <Synonyms> (460)
N/A

>  <Target> (460)
Others

>  <Form> (460)
Free Base

>  <CAS> (460)
85371-64-8

>  <URL> (460)
http://www.selleckchem.com/products/pinacidil.html

$$$$

csChFnd80/09242413542D

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 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
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
  9 13  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
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (461)
4600

>  <Formula> (461)
C18H30N2O4S

>  <MolWeight> (461)
370.5068

>  <Cat> (461)
S5179

>  <Name> (461)
Ropivacaine Mesilate

>  <Synonyms> (461)
Ropivacaine Mesylate

>  <Target> (461)
Others

>  <Form> (461)
Mesilate

>  <CAS> (461)
854056-07-8

>  <URL> (461)
http://www.selleckchem.com/products/ropivacaine-mesilate.html

$$$$

csChFnd80/09242413542D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.2159    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2529    0.0000 C   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
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    1.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077    3.0831    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1078    4.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077    0.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6077    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3077    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5078    4.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3080    4.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7080    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    5.5426    0.0000 Na  0  0  0  0  0  0  0  0  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 10  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 15 17  1  0  0  0  0
 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 22 25  1  0  0  0  0
  1  6  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Mol_ID> (462)
4605

>  <Formula> (462)
C19H17N4NaO2S

>  <MolWeight> (462)
388.41865

>  <Cat> (462)
S5502

>  <Name> (462)
Ilaprazole sodium

>  <Synonyms> (462)
IY-81149 sodium

>  <Target> (462)
ATPase,Proton Pump

>  <Form> (462)
Sodium Salt

>  <CAS> (462)
172152-50-0

>  <URL> (462)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/09242413542D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (463)
4606

>  <Formula> (463)
C3H7NO2

>  <MolWeight> (463)
89.09318

>  <Cat> (463)
S5526

>  <Name> (463)
¦Â-Alanine

>  <Synonyms> (463)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (463)
Others

>  <Form> (463)
Free Base

>  <CAS> (463)
107-95-9

>  <URL> (463)
http://www.selleckchem.com/products/beta-alanine.html

$$$$

csChFnd80/09242413542D

 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> (464)
4607

>  <Formula> (464)
C13H12Cl2O4

>  <MolWeight> (464)
303.13798

>  <Cat> (464)
S5561

>  <Name> (464)
Ethacrynic Acid

>  <Synonyms> (464)
N/A

>  <Target> (464)
Others

>  <Form> (464)
Free Base

>  <CAS> (464)
58-54-8

>  <URL> (464)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/09242413542D

  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> (465)
4610

>  <Formula> (465)
C6H11NO2

>  <MolWeight> (465)
129.15704

>  <Cat> (465)
S5612

>  <Name> (465)
Isonipecotic acid

>  <Synonyms> (465)
4-Piperidinecarboxylic acid, 4-Carboxypiperidine, Hexahydroisonicotinic acid

>  <Target> (465)
GABA Receptor

>  <Form> (465)
Free Base

>  <CAS> (465)
498-94-2

>  <URL> (465)
http://www.selleckchem.com/products/isonipecotic-acid.html

$$$$

csChFnd80/09242413542D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    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  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  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
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 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
 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
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (466)
4613

>  <Formula> (466)
C17H18N3NaO3S

>  <MolWeight> (466)
367.39789

>  <Cat> (466)
S5658

>  <Name> (466)
Omeprazole Sodium

>  <Synonyms> (466)
N/A

>  <Target> (466)
P450 (e.g. CYP17),Proton Pump

>  <Form> (466)
Sodium Salt

>  <CAS> (466)
95510-70-6

>  <URL> (466)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/09242413542D

 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (467)
4616

>  <Formula> (467)
C18H24ClNO3

>  <MolWeight> (467)
337.84106

>  <Cat> (467)
S5669

>  <Name> (467)
Isoxsuprine hydrochloride

>  <Synonyms> (467)
N/A

>  <Target> (467)
Adrenergic Receptor

>  <Form> (467)
hydrochloride

>  <CAS> (467)
579-56-6

>  <URL> (467)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/09242413542D

 76 79  0  0  0  0  0  0  0  0999 V2000
    4.8925    7.2811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2811    7.2811    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.9766    8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991    9.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    8.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    9.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088   10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    9.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    8.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7084   12.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    9.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5966    6.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6692    7.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9847    7.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    8.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3728    7.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1491    8.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1900    6.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.2592    5.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7993   11.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1007   12.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8057   13.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1086   15.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7107   15.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0093   13.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0047   16.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8907   15.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6150   16.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8134   16.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1173   17.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119    5.8296    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   24.6099    7.6525    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 36 37  2  0  0  0  0
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  1  2  1  0  0  0  0
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 31 48  1  0  0  0  0
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 31 50  1  0  0  0  0
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 51 50  1  0  0  0  0
 10  5  1  0  0  0  0
 23 24  1  0  0  0  0
 51 52  2  0  0  0  0
  2  3  1  0  0  0  0
 52 53  1  0  0  0  0
 24 25  1  0  0  0  0
 53 54  2  0  0  0  0
  8 11  1  0  0  0  0
 54 55  1  0  0  0  0
 25 26  1  0  0  0  0
 55 56  2  0  0  0  0
 56 51  1  0  0  0  0
  3  4  1  0  0  0  0
 55 57  1  0  0  0  0
 26 27  1  0  0  0  0
 57 58  1  0  0  0  0
 11 12  1  0  0  0  0
 54 59  1  0  0  0  0
 27 28  1  0  0  0  0
 59 60  1  0  0  0  0
 31 61  1  0  0  0  0
 28 29  1  0  0  0  0
 50 62  1  6  0  0  0
  9 13  1  0  0  0  0
 62 63  1  0  0  0  0
 29 30  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 30 31  1  0  0  0  0
 65 66  1  0  0  0  0
 13 14  1  0  0  0  0
 66 67  2  0  0  0  0
  1 32  1  6  0  0  0
 67 68  1  0  0  0  0
 68 63  2  0  0  0  0
  5  6  2  0  0  0  0
 66 69  1  0  0  0  0
  2 33  1  0  0  0  0
 67 70  1  0  0  0  0
  2 15  1  0  0  0  0
 70 71  1  0  0  0  0
 32 34  1  0  0  0  0
 69 72  1  0  0  0  0
 65 73  1  0  0  0  0
 34 35  2  0  0  0  0
 73 74  1  0  0  0  0
 15 16  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (468)
4618

>  <Formula> (468)
C58H80Cl2N2O14

>  <MolWeight> (468)
1100.1668

>  <Cat> (468)
S5673

>  <Name> (468)
Mivacurium chloride

>  <Synonyms> (468)
N/A

>  <Target> (468)
Others

>  <Form> (468)
chloride

>  <CAS> (468)
106861-44-3

>  <URL> (468)
http://www.selleckchem.com/products/mivacurium-chloride.html

$$$$

csChFnd80/09242413542D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.0663    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142    0.2943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2984    1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2277    2.5774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4402    1.8774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0153    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2277    3.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6526    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4402    0.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
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 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (469)
4655

>  <Formula> (469)
C16H22N2O6S

>  <MolWeight> (469)
370.42068

>  <Cat> (469)
S5747

>  <Name> (469)
Morantel tartrate

>  <Synonyms> (469)
CP-12009-18 tartrate, UK 296418 tartrate

>  <Target> (469)
AChR

>  <Form> (469)
tartrate

>  <CAS> (469)
26155-31-7

>  <URL> (469)
http://www.selleckchem.com/products/morantel-tartrate.html

$$$$

csChFnd80/09242413542D

 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
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    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> (470)
4662

>  <Formula> (470)
C11H14O2

>  <MolWeight> (470)
178.22766

>  <Cat> (470)
S5755

>  <Name> (470)
Methyl Eugenol

>  <Synonyms> (470)
4-allylveratrole, eugenyl methyl ether, O-methyleugenol

>  <Target> (470)
Others

>  <Form> (470)
Free Base

>  <CAS> (470)
93-15-2

>  <URL> (470)
http://www.selleckchem.com/products/methyl-eugenol.html

$$$$

csChFnd80/09242413542D

 39 41  0  0  0  0  0  0  0  0999 V2000
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    6.0822    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    5.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    6.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6163    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    6.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3188    6.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    5.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.4239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   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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   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> (471)
4689

>  <Formula> (471)
C31H44N2O5S

>  <MolWeight> (471)
556.75646

>  <Cat> (471)
S5787

>  <Name> (471)
Dronedarone

>  <Synonyms> (471)
SR33589

>  <Target> (471)
Adrenergic Receptor

>  <Form> (471)
Free Base

>  <CAS> (471)
141626-36-0

>  <URL> (471)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/09242413542D

 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> (472)
4700

>  <Formula> (472)
C21H34O2

>  <MolWeight> (472)
318.49346

>  <Cat> (472)
S5805

>  <Name> (472)
Allopregnanolone

>  <Synonyms> (472)
N/A

>  <Target> (472)
GABA Receptor

>  <Form> (472)
Free Base

>  <CAS> (472)
516-54-1

>  <URL> (472)
http://www.selleckchem.com/products/allopregnanolone.html

$$$$

csChFnd80/09242413542D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7986    3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    3.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    4.8489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    6.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    4.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    5.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3992    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983    2.4249    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (473)
4707

>  <Formula> (473)
C12H17N3O3S

>  <MolWeight> (473)
283.34668

>  <Cat> (473)
S5814

>  <Name> (473)
cariporide

>  <Synonyms> (473)
HOE-642

>  <Target> (473)
Sodium Channel

>  <Form> (473)
Free Base

>  <CAS> (473)
159138-80-4

>  <URL> (473)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/09242413542D

 48 53  0  0  0  0  0  0  0  0999 V2000
    2.3897    3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    4.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    5.2108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1873    5.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    3.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    1.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    4.5123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6118    6.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    5.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494    7.3860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9866    6.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189    4.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494    8.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    9.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    9.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3287    8.8827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8271    3.8538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    1.4666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719    1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6403    1.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    5.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3093   10.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5943    6.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314    6.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1283    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7465    7.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677    8.6523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0936    7.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0936    9.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7465    9.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077   10.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853   11.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044    5.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2663    7.4406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5599    5.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    4.7660    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   10.4143    9.6769    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  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 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  1  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 19  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  2  0  0  0  0
  5 28  1  6  0  0  0
 21 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 21  1  0  0  0  0
 21 33  1  1  0  0  0
 29 34  2  0  0  0  0
 30 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 31  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 38  1  0  0  0  0
 33 42  1  0  0  0  0
 33 43  1  0  0  0  0
 36 44  2  0  0  0  0
 38 45  1  1  0  0  0
 35 46  1  1  0  0  0
 35 47  1  6  0  0  0
 31 48  1  6  0  0  0
A   47
R
M  END
>  <Mol_ID> (474)
4748

>  <Formula> (474)
C29H38N5O8RS

>  <MolWeight> (474)
616.70572

>  <Cat> (474)
S9458

>  <Name> (474)
Ergoloid Mesylates

>  <Synonyms> (474)
N/A

>  <Target> (474)
Dopamine receptor, Serotonin receptor & Adrenergic receptor

>  <Form> (474)
Mesylates

>  <CAS> (474)
8067-24-1

>  <URL> (474)
N/A

$$$$

csChFnd80/09242413542D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4218    2.9099    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2091    3.6060    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4218    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    4.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    2.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    4.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.2102    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997    4.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    1.4247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (475)
4749

>  <Formula> (475)
C11H22ClN

>  <MolWeight> (475)
203.75208

>  <Cat> (475)
S9459

>  <Name> (475)
Mecamylamine Hydrochloride

>  <Synonyms> (475)
N/A

>  <Target> (475)
AChR

>  <Form> (475)
Hydrochloride

>  <CAS> (475)
826-39-1

>  <URL> (475)
N/A

$$$$

csChFnd80/09242413542D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.8141    4.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1141    5.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    2.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    4.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    6.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094    5.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    1.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    2.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    7.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973    2.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    7.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    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
  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  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (476)
4750

>  <Formula> (476)
C11H12N2O2

>  <MolWeight> (476)
204.22518

>  <Cat> (476)
S9460

>  <Name> (476)
Ethotoin

>  <Synonyms> (476)
N/A

>  <Target> (476)
Sodium Channel

>  <Form> (476)
Free Base

>  <CAS> (476)
86-35-1

>  <URL> (476)
N/A

$$$$

csChFnd80/09242413542D

 19 18  0  0  0  0  0  0  0  0999 V2000
    6.0619    2.0999    0.0000 C   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
    7.2743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    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
   12.1240    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9583    1.4342    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
  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 11  1  0  0  0  0
  5 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
A   19
n
M  END
>  <Mol_ID> (477)
4751

>  <Formula> (477)
C14H21NO3R

>  <MolWeight> (477)
251.32144

>  <Cat> (477)
S9461

>  <Name> (477)
Benzonatate

>  <Synonyms> (477)
Benzononatine

>  <Target> (477)
Sodium Channel

>  <Form> (477)
Free Base

>  <CAS> (477)
32760-16-0

>  <URL> (477)
https://www.selleckchem.com/products/benzonatate.html

$$$$

csChFnd80/09242413542D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.8549    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    4.9030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0678    7.0030    0.0000 C   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
    3.6216    7.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    6.3069    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
    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
    8.5004    7.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    4.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    8.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    9.1298    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
    8.5004    8.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    8.4256    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
    4.8549    2.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    6.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    9.1505    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
    7.2798    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    5.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    3.5868    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
    8.4922    2.8030    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
    9.7047    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.2030    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  2  0  0  0  0
  4  2  1  0  0  0  0
  2 12  1  1  0  0  0
  9  3  1  0  0  0  0
 14  3  2  0  0  0  0
  4  8  1  1  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 18  5  1  0  0  0  0
  6  7  1  0  0  0  0
 25  6  1  0  0  0  0
 26  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 16 10  1  0  0  0  0
 19 10  2  0  0  0  0
 21 11  2  0  0  0  0
 17 11  1  0  0  0  0
 13 12  1  0  0  0  0
 20 13  2  0  0  0  0
 24 13  1  0  0  0  0
 15 14  1  0  0  0  0
 14 22  1  0  0  0  0
 17 15  2  0  0  0  0
 23 16  2  0  0  0  0
 27 16  1  0  0  0  0
 22 18  2  0  0  0  0
 29 23  1  0  0  0  0
 28 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 28  1  0  0  0  0
M  END
>  <Mol_ID> (478)
4768

>  <Formula> (478)
C24H28O7

>  <MolWeight> (478)
428.47492

>  <Cat> (478)
S9487

>  <Name> (478)
Praeruptorin C

>  <Synonyms> (478)
N/A

>  <Target> (478)
Others

>  <Form> (478)
Free Base

>  <CAS> (478)
72463-77-5

>  <URL> (478)
http://www.selleckchem.com/products/praeruptorin-c.html

$$$$

csChFnd80/09242413542D

 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> (479)
4787

>  <Formula> (479)
C24H37ClN2O2

>  <MolWeight> (479)
421.01578

>  <Cat> (479)
S9566

>  <Name> (479)
Bepridil hydrochloride

>  <Synonyms> (479)
CERM 1978

>  <Target> (479)
Calcium Channel

>  <Form> (479)
hydrochloride

>  <CAS> (479)
74764-40-2

>  <URL> (479)
http://www.selleckchem.com/products/bepridil-hydrochloride.html

$$$$

csChFnd80/09242413542D

 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> (480)
4795

>  <Formula> (480)
C7H6O2

>  <MolWeight> (480)
122.12134

>  <Cat> (480)
S6008

>  <Name> (480)
p-Hydroxybenzaldehyde

>  <Synonyms> (480)
4-Hydroxybenzaldehyde, 4-Formylphenol, p-Formylphenol

>  <Target> (480)
GABA Receptor

>  <Form> (480)
free base

>  <CAS> (480)
123-08-0

>  <URL> (480)
http://www.selleck.cn/products/p-hydroxybenzaldehyde.html

$$$$

csChFnd80/09242413542D

 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> (481)
4837

>  <Formula> (481)
C9H7NO2

>  <MolWeight> (481)
161.15738

>  <Cat> (481)
S6228

>  <Name> (481)
Indole-2-carboxylic acid

>  <Synonyms> (481)
N/A

>  <Target> (481)
Lipoxygenase

>  <Form> (481)
free base

>  <CAS> (481)
1477-50-5

>  <URL> (481)
http://www.selleck.cn/products/indole-2-carboxylic-acid.html

$$$$

csChFnd80/09242413542D

 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> (482)
4898

>  <Formula> (482)
C5H7ClN2O2

>  <MolWeight> (482)
162.57428

>  <Cat> (482)
S6094

>  <Name> (482)
Imidazole-4(5)-acetic Acid Hydrochloride

>  <Synonyms> (482)
N/A

>  <Target> (482)
GABA Receptor

>  <Form> (482)
Hydrochloride

>  <CAS> (482)
3251-69-2

>  <URL> (482)
http://www.selleck.cn/products/imidazole-4-5-acetic-acid-hydrochloride.html

$$$$

csChFnd80/09242413542D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.3471    1.8628    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3651    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    0.0000    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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (483)
4975

>  <Formula> (483)
C8H20BrN

>  <MolWeight> (483)
210.1551

>  <Cat> (483)
S6284

>  <Name> (483)
Tetraethylammonium bromide

>  <Synonyms> (483)
TEAB, TEA bromide

>  <Target> (483)
Potassium Channel

>  <Form> (483)
bromide

>  <CAS> (483)
71-91-0

>  <URL> (483)
http://www.selleck.cn/products/tetraethylammonium-bromide.html

$$$$

csChFnd80/09242413542D

  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> (484)
5061

>  <Formula> (484)
C3H7NO3

>  <MolWeight> (484)
105.09258

>  <Cat> (484)
S6224

>  <Name> (484)
(R)-Serine

>  <Synonyms> (484)
N/A

>  <Target> (484)
NMDAR

>  <Form> (484)
free base

>  <CAS> (484)
312-84-5

>  <URL> (484)
http://www.selleck.cn/products/r-serine.html

$$$$

csChFnd80/09242413542D

 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> (485)
5063

>  <Formula> (485)
C5H9NO4

>  <MolWeight> (485)
147.12926

>  <Cat> (485)
S6266

>  <Name> (485)
(S)-Glutamic acid

>  <Synonyms> (485)
L-Glutamic acid

>  <Target> (485)
GluR

>  <Form> (485)
free base

>  <CAS> (485)
56-86-0

>  <URL> (485)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/09242413542D

 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
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0664    2.8098    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    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> (486)
5079

>  <Formula> (486)
C7H16ClNO2

>  <MolWeight> (486)
181.66044

>  <Cat> (486)
S1805

>  <Name> (486)
Acetylcholine Chloride

>  <Synonyms> (486)
ACh chloride

>  <Target> (486)
AChR

>  <Form> (486)
Chloride

>  <CAS> (486)
60-31-1

>  <URL> (486)
http://www.selleck.cn/products/Acetylcholine-chloride.html

$$$$

csChFnd80/09242413542D

 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
    1.2124    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5951    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
    3.6331    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    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
    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  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
    3.6331    0.7000    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
    6.1978    2.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1832    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686    8.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 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 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> (487)
5096

>  <Formula> (487)
C38H42N2O6

>  <MolWeight> (487)
622.74988

>  <Cat> (487)
S2403

>  <Name> (487)
Tetrandrine (NSC-77037)

>  <Synonyms> (487)
Fanchinine, d-Tetrandrine

>  <Target> (487)
Calcium Channel

>  <Form> (487)
Free Base

>  <CAS> (487)
518-34-3

>  <URL> (487)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/09242413542D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    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
    1.2125    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    3.3125    0.0000 O   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
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  2  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
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    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  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  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 15 21  1  6  0  0  0
  9 14  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (488)
5103

>  <Formula> (488)
C14H20ClN3O3S

>  <MolWeight> (488)
345.8449

>  <Cat> (488)
S4316

>  <Name> (488)
Clopamide

>  <Synonyms> (488)
N/A

>  <Target> (488)
Others

>  <Form> (488)
Free Base

>  <CAS> (488)
636-54-4

>  <URL> (488)
http://www.selleck.cn/products/clopamide.html

$$$$

csChFnd80/09242413542D

 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> (489)
5116

>  <Formula> (489)
C10H20O

>  <MolWeight> (489)
156.2652

>  <Cat> (489)
S5868

>  <Name> (489)
DL-Menthol

>  <Synonyms> (489)
N/A

>  <Target> (489)
Others

>  <Form> (489)
Free Base

>  <CAS> (489)
89-78-1

>  <URL> (489)
http://www.selleck.cn/products/dl-menthol.html

$$$$

csChFnd80/09242413542D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.8984    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    0.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7221    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    1.3751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    5.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    5.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4781    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4782    0.7000    0.0000 C   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
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
 18  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
 10  5  2  0  0  0  0
 16  5  1  0  0  0  0
 19  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 12  2  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  0  0  0  0
 21 15  1  0  0  0  0
 17 21  1  0  0  0  0
 22 17  1  0  0  0  0
 24 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (490)
5117

>  <Formula> (490)
C18H21N3O2S

>  <MolWeight> (490)
343.44324

>  <Cat> (490)
S5885

>  <Name> (490)
Rabeprazole Related Compound E

>  <Synonyms> (490)
Rabeprazole thioether

>  <Target> (490)
Proton Pump

>  <Form> (490)
Free Base

>  <CAS> (490)
117977-21-6

>  <URL> (490)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/09242413542D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  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
    6.0622    1.4000    0.0000 C   0  0  1  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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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
    6.0622    0.0000    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
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (491)
5130

>  <Formula> (491)
C6H13NO5

>  <MolWeight> (491)
179.17112

>  <Cat> (491)
S6400

>  <Name> (491)
Glucosamine

>  <Synonyms> (491)
2-amino-2-deoxy-D-glucose

>  <Target> (491)
HIF

>  <Form> (491)
Free Base

>  <CAS> (491)
3416-24-8

>  <URL> (491)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/09242413542D

 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (492)
5137

>  <Formula> (492)
C18H27NO3

>  <MolWeight> (492)
305.41188

>  <Cat> (492)
S6409

>  <Name> (492)
Zucapsaicin

>  <Synonyms> (492)
N/A

>  <Target> (492)
TRP Channel

>  <Form> (492)
Free Base

>  <CAS> (492)
25775-90-0

>  <URL> (492)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/09242413542D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    7.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    7.1036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (493)
5138

>  <Formula> (493)
C19H20ClN3

>  <MolWeight> (493)
325.8352

>  <Cat> (493)
S6410

>  <Name> (493)
Clemizole

>  <Synonyms> (493)
N/A

>  <Target> (493)
Dopamine Receptor,TRP Channel

>  <Form> (493)
Free Base

>  <CAS> (493)
442-52-4

>  <URL> (493)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/09242413542D

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.4869    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    6.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8318    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3994    6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8998    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
    2.4250    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
 12  9  1  1  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  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
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (494)
5145

>  <Formula> (494)
C25H35N3O2

>  <MolWeight> (494)
409.5643

>  <Cat> (494)
S6418

>  <Name> (494)
PF 429242

>  <Synonyms> (494)
N/A

>  <Target> (494)
S1P Receptor

>  <Form> (494)
Free Base

>  <CAS> (494)
947303-87-9

>  <URL> (494)
http://www.selleck.cn/products/pf429242.html

$$$$

csChFnd80/09242413542D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    8.3908    2.4207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4836    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  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 11  1  0  0  0  0
  8  9  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
 14 15  1  0  0  0  0
 14 16  2  0  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
 17 21  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (495)
5161

>  <Formula> (495)
C17H19N3O2S

>  <MolWeight> (495)
329.41666

>  <Cat> (495)
S6438

>  <Name> (495)
Ufiprazole

>  <Synonyms> (495)
Omeprazole sulfide

>  <Target> (495)
Proton Pump

>  <Form> (495)
Free Base

>  <CAS> (495)
73590-85-9

>  <URL> (495)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/09242413542D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.7388    7.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    8.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8020    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    6.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    9.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   11.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0800    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5675    2.4249    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  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  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  2  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  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  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  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 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (496)
5162

>  <Formula> (496)
C21H13F3N2O4

>  <MolWeight> (496)
414.3341296

>  <Cat> (496)
S6439

>  <Name> (496)
Talniflumate

>  <Synonyms> (496)
MSI-1995

>  <Target> (496)
Chloride Channel,Immunology & Inflammation related

>  <Form> (496)
Free Base

>  <CAS> (496)
66898-62-2

>  <URL> (496)
http://www.selleck.cn/products/talniflumate.html

$$$$

csChFnd80/09242413542D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.5023    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2054    0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0021    2.6139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.3102    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3897    0.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4059    2.6350    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
  2  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
  5 11  1  0  0  0  0
  8 12  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
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (497)
5163

>  <Formula> (497)
C7H5Cl2NO4S

>  <MolWeight> (497)
270.0899

>  <Cat> (497)
S6440

>  <Name> (497)
Halazone

>  <Synonyms> (497)
Pantocide, p-sulfondichloramidobenzoic acid

>  <Target> (497)
Others

>  <Form> (497)
Free Base

>  <CAS> (497)
80-13-7

>  <URL> (497)
http://www.selleck.cn/products/halazone.html

$$$$

csChFnd80/09242413542D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6336    2.1241    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0330    2.1241    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3339    0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550    2.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.7255    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8233    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    9.8773    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0980    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3271    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9769    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1993    2.1186    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  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  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 15 17  1  0  0  0  0
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 18 20  1  0  0  0  0
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 24 26  2  0  0  0  0
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M  END
>  <Mol_ID> (498)
5182

>  <Formula> (498)
C21H20Cl2O3

>  <MolWeight> (498)
391.2877

>  <Cat> (498)
S6461

>  <Name> (498)
Permethrin

>  <Synonyms> (498)
NRDC-143

>  <Target> (498)
Anti-infection

>  <Form> (498)
Free Base

>  <CAS> (498)
52645-53-1

>  <URL> (498)
http://www.selleck.cn/products/permethrin.html

$$$$

csChFnd80/09242413542D

 36 38  0  0  0  0  0  0  0  0999 V2000
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    9.7911    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 24 29  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (499)
5189

>  <Formula> (499)
C22H17Cl2F6N3O3

>  <MolWeight> (499)
556.2850992

>  <Cat> (499)
S6470

>  <Name> (499)
Fluralaner

>  <Synonyms> (499)
A1443, AH252723

>  <Target> (499)
Chloride Channel,GABA Receptor

>  <Form> (499)
Free Base

>  <CAS> (499)
864731-61-3

>  <URL> (499)
http://www.selleck.cn/products/fluralaner.html

$$$$

csChFnd80/09242413542D

 33 35  0  0  0  0  0  0  0  0999 V2000
   11.0749    2.3537    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5464    3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3375    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3249    2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624    3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226    3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7215    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7315    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7193    2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    5.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0081    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    3.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0832    3.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7638    5.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4785    6.3615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2180    2.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613    4.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8823    1.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0555    4.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6424    5.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534    0.3050    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    5.0068    3.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3689    2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689    0.9429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.7938    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680    1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004    3.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0494    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
  5  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 12  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
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  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
 17 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 25  1  0  0  0  0
 26 31  1  0  0  0  0
 31 28  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Mol_ID> (500)
5192

>  <Formula> (500)
C26H41Br2NO4

>  <MolWeight> (500)
591.41604

>  <Cat> (500)
S6473

>  <Name> (500)
Pinaverium bromide

>  <Synonyms> (500)
Icosapentaenoic acid

>  <Target> (500)
Calcium Channel

>  <Form> (500)
bromide

>  <CAS> (500)
53251-94-8

>  <URL> (500)
http://www.selleck.cn/products/pinaverium-bromide.html

$$$$

csChFnd80/09242413542D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.8369    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    3.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    1.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021    2.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    4.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    6.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336    2.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924    0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    6.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    2.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8055    2.4597    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729    3.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2381    1.1282    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1370    2.8923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4354    1.0405    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.3483    2.8605    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
  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
 10 12  1  0  0  0  0
 12 18  2  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (501)
5198

>  <Formula> (501)
C16H13N2Na2O6P

>  <MolWeight> (501)
406.237521

>  <Cat> (501)
S6482

>  <Name> (501)
Fosphenytoin (disodium)

>  <Synonyms> (501)
N/A

>  <Target> (501)
Others

>  <Form> (501)
disodium

>  <CAS> (501)
92134-98-0

>  <URL> (501)
http://www.selleck.cn/products/fosphenytoin.html

$$$$

csChFnd80/09242413542D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 P   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
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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  1  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> (502)
5199

>  <Formula> (502)
C2H8NO4P

>  <MolWeight> (502)
141.062981

>  <Cat> (502)
S6483

>  <Name> (502)
O-Phosphoethanolamine

>  <Synonyms> (502)
N/A

>  <Target> (502)
Others

>  <Form> (502)
Free Base

>  <CAS> (502)
1071-23-4

>  <URL> (502)
http://www.selleck.cn/products/o-phosphoethanolamine.html

$$$$

csChFnd80/09242413542D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.7000    8.4870    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
    2.8000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   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
    7.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    6.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    7.2746    0.0000 Cl  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
    6.3000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   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
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    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
    4.9000    1.2124    0.0000 C   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
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  2  0  0  0  0
 11 16  1  0  0  0  0
 10 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
 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
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (503)
5208

>  <Formula> (503)
C20H14ClNO5S

>  <MolWeight> (503)
415.84686

>  <Cat> (503)
S8747

>  <Name> (503)
BAY-8002

>  <Synonyms> (503)
N/A

>  <Target> (503)
MCT

>  <Form> (503)
Free Base

>  <CAS> (503)
724440-27-1

>  <URL> (503)
http://www.selleck.cn/products/bay-8002.html

$$$$

csChFnd80/09242413542D

 36 40  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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   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
    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 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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 N   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
   13.3368    6.3000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0931    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9160    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0931    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3160    5.6000    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    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
    8.4870    0.7000    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
    4.8497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 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
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 28 30  1  0  0  0  0
 15 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 15  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (504)
5215

>  <Formula> (504)
C27H23FN4O4

>  <MolWeight> (504)
486.4943232

>  <Cat> (504)
S8795

>  <Name> (504)
FDL169

>  <Synonyms> (504)
N/A

>  <Target> (504)
CFTR

>  <Form> (504)
Free Base

>  <CAS> (504)
1628416-28-3

>  <URL> (504)
http://www.selleck.cn/products/fdl169.html

$$$$

csChFnd80/09242413542D

  8  8  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 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
    3.6373    0.0000    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
    0.0000    0.7000    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
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (505)
6453

>  <Formula> (505)
C5H7N3

>  <MolWeight> (505)
109.12918

>  <Cat> (505)
S4622

>  <Name> (505)
3,4-Diaminopyridine

>  <Synonyms> (505)
Amifampridine, pyridine-3,4-diamine

>  <Target> (505)
Others

>  <Form> (505)
free base

>  <CAS> (505)
54-96-6

>  <URL> (505)
http://www.selleck.cn/products/3-4-diaminopyridine.html

$$$$

csChFnd80/09242413542D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 O   0  0  0  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
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   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
    8.4870    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
    7.2746    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  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 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
   10.9119    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
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    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
    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  2  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  2  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (506)
6501

>  <Formula> (506)
C22H20N2O3

>  <MolWeight> (506)
360.4058

>  <Cat> (506)
S6554

>  <Name> (506)
ML365

>  <Synonyms> (506)
N/A

>  <Target> (506)
Potassium Channel

>  <Form> (506)
free base

>  <CAS> (506)
947914-18-3

>  <URL> (506)
http://www.selleck.cn/products/ml365.html

$$$$

csChFnd80/09242413542D

 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
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   11.1329    0.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4040    5.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    5.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (507)
6527

>  <Formula> (507)
C14H16ClN3O4S2

>  <MolWeight> (507)
389.87754

>  <Cat> (507)
S6611

>  <Name> (507)
Cyclothiazide

>  <Synonyms> (507)
N/A

>  <Target> (507)
GABA Receptor

>  <Form> (507)
free base

>  <CAS> (507)
2259-96-3

>  <URL> (507)
http://www.selleck.cn/products/cyclothiazide.html

$$$$

csChFnd80/09242413542D

 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
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    1.9078    3.9970    0.0000 F   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> (508)
6552

>  <Formula> (508)
C21H24F3N3S

>  <MolWeight> (508)
407.4955696

>  <Cat> (508)
S5856

>  <Name> (508)
Trifluoperazine

>  <Synonyms> (508)
NSC-17474, RP-7623, SKF-5019

>  <Target> (508)
Dopamine Receptor

>  <Form> (508)
Free Base

>  <CAS> (508)
117-89-5

>  <URL> (508)
http://www.selleck.cn/products/trifluoperazine.html

$$$$

csChFnd80/09242413542D

 23 24  0  0  0  0  0  0  0  0999 V2000
    9.6993    0.5126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    0.5126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    0.5126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1242    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1242    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  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
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 10 15  1  0  0  0  0
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 12 18  2  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  2  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> (509)
6569

>  <Formula> (509)
C15H14Cl2N2O3S

>  <MolWeight> (509)
373.25426

>  <Cat> (509)
S6572

>  <Name> (509)
ML335

>  <Synonyms> (509)
N/A

>  <Target> (509)
Potassium Channel

>  <Form> (509)
Free Base

>  <CAS> (509)
825658-06-8

>  <URL> (509)
http://www.selleck.cn/products/ml335.html

$$$$

csChFnd80/09242413542D

 27 30  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
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  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
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
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 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (510)
6579

>  <Formula> (510)
C19H17Cl2N3O2S

>  <MolWeight> (510)
422.32818

>  <Cat> (510)
S6599

>  <Name> (510)
KM11060

>  <Synonyms> (510)
N/A

>  <Target> (510)
CFTR

>  <Form> (510)
Free Base

>  <CAS> (510)
774549-97-2

>  <URL> (510)
http://www.selleck.cn/products/km11060.html

$$$$

csChFnd80/09242413542D

 30 30  0  0  0  0  0  0  0  0999 V2000
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  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
  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
 12 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
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 14 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 21 22  1  0  0  0  0
 14 20  1  0  0  0  0
 12 17  1  0  0  0  0
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  5  6  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <Mol_ID> (511)
6591

>  <Formula> (511)
C21H29Cl2N3O3S

>  <MolWeight> (511)
474.44426

>  <Cat> (511)
S6627

>  <Name> (511)
E-4031 dihydrochloride

>  <Synonyms> (511)
N/A

>  <Target> (511)
Potassium Channel

>  <Form> (511)
Dihydrochloride

>  <CAS> (511)
113559-13-0

>  <URL> (511)
http://www.selleck.cn/products/e-4031-dihydrochloride.html

$$$$

csChFnd80/09242413542D

 34 37  0  0  0  0  0  0  0  0999 V2000
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  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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  8  9  1  0  0  0  0
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 19 24  2  0  0  0  0
  5 19  1  0  0  0  0
 25 26  1  0  0  0  0
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  1 25  1  0  0  0  0
  2 34  1  0  0  0  0
M  END
>  <Mol_ID> (512)
6597

>  <Formula> (512)
C26H28F3N3O2

>  <MolWeight> (512)
471.5146296

>  <Cat> (512)
S6637

>  <Name> (512)
HC-067047

>  <Synonyms> (512)
N/A

>  <Target> (512)
TRP Channel

>  <Form> (512)
Free Base

>  <CAS> (512)
883031-03-6

>  <URL> (512)
http://www.selleck.cn/products/hc-067047.html

$$$$

csChFnd80/09242413542D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 18 24  1  0  0  0  0
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M  END
>  <Mol_ID> (513)
6598

>  <Formula> (513)
C20H12F5N3O4

>  <MolWeight> (513)
453.318996

>  <Cat> (513)
S6638

>  <Name> (513)
AMG-333

>  <Synonyms> (513)
N/A

>  <Target> (513)
TRP Channel

>  <Form> (513)
Free Base

>  <CAS> (513)
1416799-28-4

>  <URL> (513)
http://www.selleck.cn/products/amg-333.html

$$$$

csChFnd80/09242413542D

 29 32  0  0  0  0  0  0  0  0999 V2000
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N/A

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>  <Synonyms> (516)
N/A

>  <Target> (516)
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Free Base

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330786-25-9

>  <URL> (516)
http://www.selleck.cn/products/pci-29732.html

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 23 25  0  0  0  0  0  0  0  0999 V2000
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>  <MolWeight> (517)
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N/A

>  <Target> (517)
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1472624-85-3

>  <URL> (517)
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JNJ28630368

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GPR

>  <Form> (518)
Free Base

>  <CAS> (518)
832714-46-2

>  <URL> (518)
http://www.selleck.cn/products/apd668.html

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csChFnd80/09242413542D

 22 25  0  0  0  0  0  0  0  0999 V2000
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  3  6  1  0  0  0  0
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  3  9  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  6 11  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  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
 13 21  1  0  0  0  0
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  1 22  1  6  0  0  0
M  END
>  <Mol_ID> (519)
6638

>  <Formula> (519)
C16H17N3O2

>  <MolWeight> (519)
283.32508

>  <Cat> (519)
S6751

>  <Name> (519)
Brevianamide F

>  <Synonyms> (519)
N/A

>  <Target> (519)
Others

>  <Form> (519)
Free Base

>  <CAS> (519)
38136-70-8

>  <URL> (519)
http://www.selleck.cn/products/brevianamide-f.html

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csChFnd80/09242413542D

 27 28  0  0  0  0  0  0  0  0999 V2000
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    0.0000    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2876    6.4276    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
  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
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  8  9  1  0  0  0  0
  9  3  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
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 17 12  1  1  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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 23 24  1  0  0  0  0
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>  <Mol_ID> (520)
6650

>  <Formula> (520)
C22H33ClN2O2

>  <MolWeight> (520)
392.96262

>  <Cat> (520)
S8828

>  <Name> (520)
Gboxin

>  <Synonyms> (520)
N/A

>  <Target> (520)
ATPase,OXPHOS

>  <Form> (520)
Free Base

>  <CAS> (520)
2101315-36-8

>  <URL> (520)
http://www.selleck.cn/products/gboxin.html

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csChFnd80/09242413542D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  1  4  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
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (521)
6669

>  <Formula> (521)
C12H19NO2

>  <MolWeight> (521)
209.28476

>  <Cat> (521)
S6632

>  <Name> (521)
Mirogabalin (DS-5565)

>  <Synonyms> (521)
N/A

>  <Target> (521)
Others

>  <Form> (521)
Free Base

>  <CAS> (521)
1138245-13-2

>  <URL> (521)
http://www.selleck.cn/products/mirogabalin-ds-5565.html

$$$$

csChFnd80/09242413542D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  9 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 25  1  0  0  0  0
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 24 25  2  0  0  0  0
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 27 28  2  0  0  0  0
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M  END
>  <Mol_ID> (522)
6670

>  <Formula> (522)
C22H27N5O2

>  <MolWeight> (522)
393.48208

>  <Cat> (522)
S6642

>  <Name> (522)
Branaplam (LMI070)

>  <Synonyms> (522)
N/A

>  <Target> (522)
SMN

>  <Form> (522)
Free Base

>  <CAS> (522)
1562338-42-4

>  <URL> (522)
http://www.selleck.cn/products/branaplam-lmi070.html

$$$$

csChFnd80/09242413542D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (523)
6688

>  <Formula> (523)
C19H14F2N4O2

>  <MolWeight> (523)
368.3368664

>  <Cat> (523)
S6650

>  <Name> (523)
EN6

>  <Synonyms> (523)
N/A

>  <Target> (523)
Autophagy

>  <Form> (523)
Free Base

>  <CAS> (523)
1808714-73-9

>  <URL> (523)
http://www.selleck.cn/products/en6.html

$$$$

csChFnd80/09242413542D

 17 18  0  0  0  0  0  0  0  0999 V2000
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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  1  0  0  0  0
  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (524)
6693

>  <Formula> (524)
C14H16BNO

>  <MolWeight> (524)
225.09394

>  <Cat> (524)
S6657

>  <Name> (524)
2-Aminoethyl Diphenylborinate (2-APB)

>  <Synonyms> (524)
N/A

>  <Target> (524)
Calcium Channel,TRP Channel

>  <Form> (524)
Free Base

>  <CAS> (524)
524-95-8

>  <URL> (524)
http://www.selleck.cn/products/2-aminoethyl-diphenylborinate.html

$$$$

csChFnd80/09242413542D

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 20 21  1  0  0  0  0
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 31 32  1  0  0  0  0
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 30  9  1  1  0  0  0
M  END
>  <Mol_ID> (525)
6695

>  <Formula> (525)
C28H28F2N6O3

>  <MolWeight> (525)
534.5571264

>  <Cat> (525)
S6659

>  <Name> (525)
Rimegepant (BMS-927711)

>  <Synonyms> (525)
BHV-3000

>  <Target> (525)
CGRP Receptor

>  <Form> (525)
Free Base

>  <CAS> (525)
1289023-67-1

>  <URL> (525)
http://www.selleck.cn/products/bms-927711.html

$$$$

csChFnd80/09242413542D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (526)
6707

>  <Formula> (526)
C13H8Cl2N4S2

>  <MolWeight> (526)
355.26542

>  <Cat> (526)
S6678

>  <Name> (526)
Yoda1

>  <Synonyms> (526)
N/A

>  <Target> (526)
Mechanosensitive Channel

>  <Form> (526)
Free Base

>  <CAS> (526)
448947-81-7

>  <URL> (526)
http://www.selleck.cn/products/yoda1.html

$$$$

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 12  4  1  0  0  0  0
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 14  3  1  0  0  0  0
 15  2  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
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 20 15  1  0  0  0  0
  6 21  1  6  0  0  0
  7 22  1  6  0  0  0
  8 23  1  1  0  0  0
  9 24  1  6  0  0  0
 10 25  1  6  0  0  0
 16 26  1  1  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
 29 28  1  0  0  0  0
 19 30  1  6  0  0  0
 20 31  1  6  0  0  0
  5  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
  4 32  1  6  0  0  0
  1  4  1  0  0  0  0
  3 33  1  6  0  0  0
 37 48  1  0  0  0  0
 38 36  1  0  0  0  0
 39 44  1  0  0  0  0
 40 36  1  0  0  0  0
 41 39  1  0  0  0  0
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 43 40  1  0  0  0  0
 44 52  1  0  0  0  0
 45 38  1  0  0  0  0
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 49 36  1  0  0  0  0
 50 51  1  0  0  0  0
 51 45  1  0  0  0  0
 52 49  1  0  0  0  0
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 54 41  1  0  0  0  0
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 56 59  1  0  0  0  0
 57 47  1  0  0  0  0
 36 58  1  1  0  0  0
 59 53  1  0  0  0  0
 39 60  1  1  0  0  0
 61 55  1  0  0  0  0
 62 57  1  0  0  0  0
 48 63  1  6  0  0  0
 62 64  1  1  0  0  0
 40 65  1  6  0  0  0
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 43 67  1  6  0  0  0
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 41 50  2  0  0  0  0
 62 61  1  0  0  0  0
 56 54  1  0  0  0  0
M  END
>  <Mol_ID> (527)
6729

>  <Formula> (527)
C45H73NO15

>  <MolWeight> (527)
868.05882

>  <Cat> (527)
S9145

>  <Name> (527)
Solamargine

>  <Synonyms> (527)
N/A

>  <Target> (527)
P-gp

>  <Form> (527)
Free Base

>  <CAS> (527)
20311-51-7

>  <URL> (527)
http://www.selleck.cn/products/solamargine.html

$$$$

csChFnd80/09242413542D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.0725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    3.1724    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    3.8724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.9498    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
  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  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  2  0  0  0  0
M  END
>  <Mol_ID> (528)
6743

>  <Formula> (528)
C8H9ClN2O2S

>  <MolWeight> (528)
232.68726

>  <Cat> (528)
S2434

>  <Name> (528)
IDRA-21

>  <Synonyms> (528)
N/A

>  <Target> (528)
GluR

>  <Form> (528)
Free Base

>  <CAS> (528)
22503-72-6

>  <URL> (528)
http://www.selleck.cn/products/idra-21.html

$$$$

csChFnd80/09242413542D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  3  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    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
    4.8497    5.6000    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
    2.4249    1.4000    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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    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
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.2000    0.0000 C   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
   13.3368    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  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
 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
 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> (529)
6744

>  <Formula> (529)
C25H24N2O6

>  <MolWeight> (529)
448.46786

>  <Cat> (529)
S2436

>  <Name> (529)
Pranidipine

>  <Synonyms> (529)
Acalas, OPC 13340

>  <Target> (529)
Calcium Channel

>  <Form> (529)
Free Base

>  <CAS> (529)
99522-79-9

>  <URL> (529)
http://www.selleck.cn/products/pranidipine.html

$$$$

csChFnd80/09242413542D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.3290    1.0903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6042    4.8498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    5.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    3.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7042    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8043    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7042    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5043    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3042    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
>  <Mol_ID> (530)
6748

>  <Formula> (530)
C15H22ClN3O2S

>  <MolWeight> (530)
343.87208

>  <Cat> (530)
S2474

>  <Name> (530)
Fabomotizole?hydrochloride

>  <Synonyms> (530)
Fabomotizole, CM346 hydrochloride, CM346, Afobazol, Afobazole, Afobazole hydrochloride

>  <Target> (530)
Others

>  <Form> (530)
hydrochloride

>  <CAS> (530)
173352-39-1

>  <URL> (530)
https://www.selleckchem.com/products/fabomotizole-hydrochloride.html

$$$$

csChFnd80/09242413542D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6338    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.8014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456    4.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    1.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    2.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1205    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 17  1  0  0  0  0
  4 20  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (531)
6784

>  <Formula> (531)
C14H22Cl2N2O2S

>  <MolWeight> (531)
353.30768

>  <Cat> (531)
S2650

>  <Name> (531)
RN-1734

>  <Synonyms> (531)
TRPV4 Antagonist I

>  <Target> (531)
TRP Channel

>  <Form> (531)
Free Base

>  <CAS> (531)
946387-07-1

>  <URL> (531)
http://www.selleckchem.com/products/rn-1734.html

$$$$

csChFnd80/09242413542D

 18 20  0  0  0  0  0  0  0  0999 V2000
    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 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
    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    2.0999    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
    3.6372    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  2  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (532)
6811

>  <Formula> (532)
C14H17NO3

>  <MolWeight> (532)
247.28968

>  <Cat> (532)
S6804

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CX546

>  <Synonyms> (532)
N/A

>  <Target> (532)
GluR

>  <Form> (532)
Free Base

>  <CAS> (532)
215923-54-9

>  <URL> (532)
http://www.selleckchem.com/products/cx546.html

$$$$

csChFnd80/09242413542D

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 15 18  1  0  0  0  0
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M  END
>  <Mol_ID> (533)
6830

>  <Formula> (533)
C25H27N3O3

>  <MolWeight> (533)
417.50018

>  <Cat> (533)
S8936

>  <Name> (533)
VBIT-12

>  <Synonyms> (533)
N/A

>  <Target> (533)
VDAC

>  <Form> (533)
Free Base

>  <CAS> (533)
2089227-65-4

>  <URL> (533)
http://www.selleckchem.com/products/vbit-12.html

$$$$

csChFnd80/09242413542D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  4  9  2  0  0  0  0
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  1 10  2  0  0  0  0
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 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (534)
6858

>  <Formula> (534)
C15H8F6N2O2

>  <MolWeight> (534)
362.2266392

>  <Cat> (534)
S0462

>  <Name> (534)
NS-1619

>  <Synonyms> (534)
N/A

>  <Target> (534)
Potassium Channel

>  <Form> (534)
Free Base

>  <CAS> (534)
153587-01-0

>  <URL> (534)
http://www.selleckchem.com/products/ns-161.html

$$$$

csChFnd80/09242413542D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (535)
6875

>  <Formula> (535)
C17H14F2N4O

>  <MolWeight> (535)
328.3160664

>  <Cat> (535)
S6559

>  <Name> (535)
ML-297

>  <Synonyms> (535)
VU 0456810, CID 56642816

>  <Target> (535)
Potassium Channel

>  <Form> (535)
Free Base

>  <CAS> (535)
1443246-62-5

>  <URL> (535)
http://www.selleckchem.com/products/ml297.html

$$$$

csChFnd80/09242413542D

 24 26  0  0  0  0  0  0  0  0999 V2000
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6882

>  <Formula> (536)
C20H20N2O2

>  <MolWeight> (536)
320.385

>  <Cat> (536)
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>  <Name> (536)
CDN1163

>  <Synonyms> (536)
N/A

>  <Target> (536)
ATPase

>  <Form> (536)
Free Base

>  <CAS> (536)
892711-75-0

>  <URL> (536)
http://www.selleckchem.com/products/cdn1163.html

$$$$

csChFnd80/09242413542D

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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
  4 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
>  <Mol_ID> (537)
6888

>  <Formula> (537)
C20H25ClN4O

>  <MolWeight> (537)
372.8917

>  <Cat> (537)
S6838

>  <Name> (537)
BCTC

>  <Synonyms> (537)
N/A

>  <Target> (537)
TRP Channel

>  <Form> (537)
Free Base

>  <CAS> (537)
393514-24-4

>  <URL> (537)
http://www.selleckchem.com/products/bctc.html

$$$$

csChFnd80/09242413542D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    7.2914    4.8714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0997    2.7649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6399    3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227    2.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0840    5.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0997    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    2.7649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6319    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  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  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 31  1  1  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  1  0  0  0
M  END
>  <Mol_ID> (538)
6896

>  <Formula> (538)
C24H34O4

>  <MolWeight> (538)
386.52436

>  <Cat> (538)
S7821

>  <Name> (538)
Bufalin

>  <Synonyms> (538)
BF

>  <Target> (538)
ATPase,Others

>  <Form> (538)
Free Base

>  <CAS> (538)
465-21-4

>  <URL> (538)
http://www.selleckchem.com/products/bufalin.html

$$$$

csChFnd80/09242413542D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.9162   12.7306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   13.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  1  0  0  0  0
  4 21  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
  7 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 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> (539)
6906

>  <Formula> (539)
C20H22N2O5S

>  <MolWeight> (539)
402.46408

>  <Cat> (539)
S0016

>  <Name> (539)
SN-6

>  <Synonyms> (539)
N/A

>  <Target> (539)
AChR,Calcium Channel,NCX,Sodium Channel

>  <Form> (539)
free base

>  <CAS> (539)
415697-08-4

>  <URL> (539)
http://www.selleckchem.com/products/sn-6.html

$$$$

csChFnd80/09242413542D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.1745    1.4857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
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  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  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 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  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 13  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (540)
6921

>  <Formula> (540)
C18H21NO4S

>  <MolWeight> (540)
347.42864

>  <Cat> (540)
S0125

>  <Name> (540)
CaCCinh-A01

>  <Synonyms> (540)
TMEM16 Blocker I

>  <Target> (540)
Chloride Channel

>  <Form> (540)
free base

>  <CAS> (540)
407587-33-1

>  <URL> (540)
http://www.selleckchem.com/products/caccinh-a01.html

$$$$

csChFnd80/09242413542D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  8 10  2  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <Mol_ID> (541)
6925

>  <Formula> (541)
C20H14Cl2N2O2

>  <MolWeight> (541)
385.24336

>  <Cat> (541)
S0156

>  <Name> (541)
CID 1375606

>  <Synonyms> (541)
2,4-Dichloro-N-(phenylcarbamoyl)phenylbenzamide

>  <Target> (541)
GPR

>  <Form> (541)
free base

>  <CAS> (541)
313493-80-0

>  <URL> (541)
http://www.selleckchem.com/products/cid1375606.html

$$$$

csChFnd80/09242413542D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  0  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 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9832    5.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    7.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483    7.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    6.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463    5.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1484    7.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5811    8.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443    9.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    9.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    8.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    3.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    1.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503    3.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7838    2.3660    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
  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 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 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 15  1  0  0  0  0
 11 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (542)
6926

>  <Formula> (542)
C26H26N2O2

>  <MolWeight> (542)
398.49684

>  <Cat> (542)
S0174

>  <Name> (542)
TRPM8 antagonist 2

>  <Synonyms> (542)
TRPM8 Antagonist

>  <Target> (542)
TRP Channel

>  <Form> (542)
free base

>  <CAS> (542)
259674-19-6

>  <URL> (542)
http://www.selleckchem.com/products/trpm8-antagonist-2.html

$$$$

csChFnd80/09242413542D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6411    6.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    7.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5105    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    4.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    8.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    5.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627    8.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886    3.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404    1.9084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1494    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    7.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    6.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    6.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    7.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886    1.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162    4.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3618    0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8505    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811    9.6522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    9.6522    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
  4  2  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  8  3  2  0  0  0  0
  9  1  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 17  2  2  0  0  0  0
 18  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21  5  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 19 10  2  0  0  0  0
 16  8  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <Mol_ID> (543)
6929

>  <Formula> (543)
C20H24Cl3N3O

>  <MolWeight> (543)
428.78306

>  <Cat> (543)
S0188

>  <Name> (543)
GSK369796 Dihydrochloride

>  <Synonyms> (543)
GSK369796, N-tert-butylisoquine

>  <Target> (543)
Potassium Channel

>  <Form> (543)
Dihydrochloride

>  <CAS> (543)
1010411-21-8

>  <URL> (543)
http://www.selleckchem.com/products/gsk369796.html

$$$$

csChFnd80/09242413542D

 23 23  0  0  0  0  0  0  0  0999 V2000
   12.1244    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.7024    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
   13.3410    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1073    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3073    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
    0.0000    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
  5  7  1  0  0  0  0
  4  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  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
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (544)
6944

>  <Formula> (544)
C15H24Cl2NO4P

>  <MolWeight> (544)
384.235121

>  <Cat> (544)
S0303

>  <Name> (544)
CGP52432

>  <Synonyms> (544)
N/A

>  <Target> (544)
GABA Receptor

>  <Form> (544)
free base

>  <CAS> (544)
139667-74-6

>  <URL> (544)
http://www.selleckchem.com/products/cgp52432.html

$$$$

csChFnd80/09242413542D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.4446   16.3252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9669    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    6.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    9.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   10.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    8.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    9.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8669    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846   12.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2496   13.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8669    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9669    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846   14.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797   12.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2669    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   15.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   13.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   15.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3670    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 30  1  0  0  0  0
  2 34  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (545)
6951

>  <Formula> (545)
C28H31FN4O

>  <MolWeight> (545)
458.5703432

>  <Cat> (545)
S0398

>  <Name> (545)
Astemizole

>  <Synonyms> (545)
R 43512

>  <Target> (545)
Histamine Receptor,Potassium Channel

>  <Form> (545)
free base

>  <CAS> (545)
68844-77-9

>  <URL> (545)
http://www.selleckchem.com/products/astemizole.html

$$$$

csChFnd80/09242413542D

 21 22  0  0  0  0  0  0  0  0999 V2000
    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 N   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
    7.2746    2.1000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 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    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
    4.8497    6.3000    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
    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 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
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 11 16  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (546)
6953

>  <Formula> (546)
C14H17IN4O2

>  <MolWeight> (546)
400.21485

>  <Cat> (546)
S0405

>  <Name> (546)
AF-353

>  <Synonyms> (546)
Ro-4

>  <Target> (546)
P2 Receptor

>  <Form> (546)
free base

>  <CAS> (546)
865305-30-2

>  <URL> (546)
http://www.selleckchem.com/products/af353.html

$$$$

csChFnd80/09242413542D

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   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 Br  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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  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
 13 16  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> (547)
6971

>  <Formula> (547)
C15H15Br2N3O

>  <MolWeight> (547)
413.1071

>  <Cat> (547)
S0758

>  <Name> (547)
BX430

>  <Synonyms> (547)
N/A

>  <Target> (547)
P2 Receptor

>  <Form> (547)
free base

>  <CAS> (547)
688309-70-8

>  <URL> (547)
http://www.selleckchem.com/products/bx430.html

$$$$

csChFnd80/09242413542D

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M  END
>  <Mol_ID> (548)
6983

>  <Formula> (548)
C41H47NO19

>  <MolWeight> (548)
857.80718

>  <Cat> (548)
S0973

>  <Name> (548)
Wilforgine

>  <Synonyms> (548)
N/A

>  <Target> (548)
Calcium Channel

>  <Form> (548)
free base

>  <CAS> (548)
37239-47-7

>  <URL> (548)
http://www.selleckchem.com/products/wilforgine.html

$$$$

csChFnd80/09242413542D

  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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  3  4  1  0  0  0  0
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  1  6  1  1  0  0  0
M  END
>  <Mol_ID> (549)
6991

>  <Formula> (549)
C3H7NO2

>  <MolWeight> (549)
89.09318

>  <Cat> (549)
S3203

>  <Name> (549)
D-Alanine

>  <Synonyms> (549)
Ala, (R)-Alanine, Ba 2776, D-¦Á-Alanine, NSC 158286

>  <Target> (549)
NMDAR

>  <Form> (549)
free base

>  <CAS> (549)
338-69-2

>  <URL> (549)
http://www.selleckchem.com/products/d-alanine.html

$$$$

csChFnd80/09242413542D

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   10.3826    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.5082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   17.9791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9240   17.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   19.3791    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1288   17.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    0.5131    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
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  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 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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  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
 29 30  1  0  0  0  0
 20 31  1  0  0  0  0
 22 32  2  0  0  0  0
 32 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
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 36 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 36  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 52 55  2  0  0  0  0
 45 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
M  END
>  <Mol_ID> (550)
6999

>  <Formula> (550)
C47H48N3NaO7S2

>  <MolWeight> (550)
854.01969

>  <Cat> (550)
S3217

>  <Name> (550)
Brilliant Blue G

>  <Synonyms> (550)
BBG

>  <Target> (550)
Dyes,P2 Receptor

>  <Form> (550)
free base

>  <CAS> (550)
6104-58-1

>  <URL> (550)
http://www.selleckchem.com/products/brilliant-blue-g.html

$$$$

csChFnd80/09242413542D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2310    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1825    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    6.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    5.1422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4759    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5563    3.7817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    7.2422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5078    4.9083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9405    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7996    7.9908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    7.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    7.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2097    8.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    8.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   10.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    9.5396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3125    6.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9405    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6824    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6175    5.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  9  1  1  1  0  0  0
 13  2  1  1  0  0  0
  2 29  1  0  0  0  0
 26  3  1  1  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5 29  2  0  0  0  0
  6 32  2  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 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  6  0  0  0
 11 14  1  0  0  0  0
 11 16  1  1  0  0  0
 12 13  1  0  0  0  0
 12 22  1  1  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (551)
7003

>  <Formula> (551)
C26H34O6

>  <MolWeight> (551)
442.54456

>  <Cat> (551)
S3224

>  <Name> (551)
Cinobufagin

>  <Synonyms> (551)
Cinobufagine

>  <Target> (551)
Akt,Apoptosis related,ATM/ATR,Bcl-2,Caspase,CDK,Chk,PI3K

>  <Form> (551)
free base

>  <CAS> (551)
470-37-1

>  <URL> (551)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/09242413542D

 22 22  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
    1.2124    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 O   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    4.9073    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
    7.2831    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  0  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  3  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2329    5.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0327    5.9798    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
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (552)
7007

>  <Formula> (552)
C16H24NO5+

>  <MolWeight> (552)
310.36546

>  <Cat> (552)
S3235

>  <Name> (552)
Sinapine

>  <Synonyms> (552)
N/A

>  <Target> (552)
P-gp

>  <Form> (552)
free base

>  <CAS> (552)
18696-26-9

>  <URL> (552)
http://www.selleckchem.com/products/sinapine.html

$$$$

csChFnd80/09242413542D

 45 51  0  0  0  0  0  0  0  0999 V2000
    5.2082    3.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8848    7.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    6.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9092    9.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    4.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    7.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360    4.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829    1.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    5.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5582    4.7687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8328    5.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8328    4.1075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8831    6.0794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2356    5.1736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6990    3.6204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6990    5.8091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1720    4.7147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8831    3.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8848    3.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8848    5.9293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9920    7.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    7.7665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0759    6.8518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2691    5.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5582    3.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9366    4.1075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2691    7.1711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9366    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6839    5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1726    0.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972    8.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    9.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    7.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    7.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066    8.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    9.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    9.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
  1 33  1  0  0  0  0
 20  2  1  1  0  0  0
  2 34  1  0  0  0  0
 22  3  1  1  0  0  0
  3 35  1  0  0  0  0
 25  4  1  1  0  0  0
  4 36  1  0  0  0  0
 24  5  1  6  0  0  0
 26  6  1  1  0  0  0
 29  7  1  6  0  0  0
  7 37  1  0  0  0  0
 28  8  1  1  0  0  0
  9 31  1  0  0  0  0
  9 39  1  0  0  0  0
 10 33  2  0  0  0  0
 11 36  2  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 32  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
 13 22  1  6  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 18  1  0  0  0  0
 15 23  1  1  0  0  0
 17 16  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  1  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 31  1  6  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 33 38  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (553)
7008

>  <Formula> (553)
C33H45NO11

>  <MolWeight> (553)
631.7105

>  <Cat> (553)
S3236

>  <Name> (553)
Mesaconitine

>  <Synonyms> (553)
N/A

>  <Target> (553)
Apoptosis related,Calcium Channel,TNF-alpha

>  <Form> (553)
free base

>  <CAS> (553)
2752-64-9

>  <URL> (553)
http://www.selleckchem.com/products/mesaconitine.html

$$$$

csChFnd80/09242413542D

 49 55  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.4476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7496    6.2352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1190    6.5262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2653    7.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863    8.4880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1821    4.9606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1557    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1557    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3682    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5806    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5806    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3682    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5863    8.4880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8298    5.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4821    3.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    1.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444    3.6083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8967    3.2460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5557    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7682    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499    4.6889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    5.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5706    4.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3682    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    1.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089    0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3682    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    9.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   10.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    9.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1557    2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    4.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2444    2.3959    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
  7  9  2  0  0  0  0
 10  8  1  1  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
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  6  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 22 23  1  0  0  0  0
 15 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
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 17  1  0  0  0  0
 16 30  1  0  0  0  0
 28 30  1  0  0  0  0
 18 31  1  0  0  0  0
 32 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
 18 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 29 38  1  1  0  0  0
 38 39  1  0  0  0  0
 21 40  1  1  0  0  0
 40 41  1  0  0  0  0
 22 42  1  6  0  0  0
 42 43  1  0  0  0  0
 14 44  1  6  0  0  0
 12 45  1  6  0  0  0
 11 46  1  6  0  0  0
 17 47  1  6  0  0  0
 23 48  1  1  0  0  0
 28 49  1  1  0  0  0
M  END
>  <Mol_ID> (554)
7009

>  <Formula> (554)
C34H47NO10

>  <MolWeight> (554)
629.73768

>  <Cat> (554)
S3237

>  <Name> (554)
Deoxyaconitine

>  <Synonyms> (554)
N/A

>  <Target> (554)
Others

>  <Form> (554)
free base

>  <CAS> (554)
3175-95-9

>  <URL> (554)
http://www.selleckchem.com/products/deoxyaconitine.html

$$$$

csChFnd80/09242413542D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    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
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    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
  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  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  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
 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> (555)
7013

>  <Formula> (555)
C18H20O5

>  <MolWeight> (555)
316.3484

>  <Cat> (555)
S3242

>  <Name> (555)
Loureirin B

>  <Synonyms> (555)
LB, LrB

>  <Target> (555)
Calcium Channel,ERK,JNK,PAI-1,Potassium Channel

>  <Form> (555)
free base

>  <CAS> (555)
119425-90-0

>  <URL> (555)
http://www.selleckchem.com/products/loureirin-b.html

$$$$

csChFnd80/09242413542D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    1.2124    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9106    1.3583    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
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 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
 15 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
 21 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 21  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (556)
7014

>  <Formula> (556)
C19H24N4O2S

>  <MolWeight> (556)
372.48446

>  <Cat> (556)
S3244

>  <Name> (556)
H3B-120

>  <Synonyms> (556)
N/A

>  <Target> (556)
CPSase

>  <Form> (556)
free base

>  <CAS> (556)
2194903-42-7

>  <URL> (556)
http://www.selleckchem.com/products/h3b-120.html

$$$$

csChFnd80/09242413542D

 53 55  0  0  0  0  0  0  0  0999 V2000
    5.3577    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5701    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7825    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7825    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6299    1.0865    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5392    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  4  8  1  6  0  0  0
  2  9  1  6  0  0  0
  1 10  1  1  0  0  0
  3 11  1  1  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
 14 16  1  0  0  0  0
 12 17  2  0  0  0  0
 18  7  1  6  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
 20 24  1  1  0  0  0
 22 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  6  0  0  0
 20 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 21  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 30 36  1  1  0  0  0
 35 36  1  1  0  0  0
 30 37  1  0  0  0  0
 35 38  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 38 40  2  0  0  0  0
 35 41  1  1  0  0  0
 29 42  1  6  0  0  0
 10 43  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 11 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (557)
7031

>  <Formula> (557)
C30H44K2O16S2

>  <MolWeight> (557)
802.98736

>  <Cat> (557)
S3264

>  <Name> (557)
Atractyloside potassium salt

>  <Synonyms> (557)
ATR potassium salt

>  <Target> (557)
Chloride Channel,Mitochondrial Metabolism

>  <Form> (557)
potassium

>  <CAS> (557)
102130-43-8

>  <URL> (557)
http://www.selleckchem.com/products/atractyloside-potassium-salt.html

$$$$

csChFnd80/09242413542D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  1  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
    3.6373    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1530    4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    6.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    7.1987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3809    7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    6.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   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
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870    6.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745    8.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    1.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    1.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    5.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  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 15  1  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
  9 19  1  0  0  0  0
 12 20  2  0  0  0  0
  5 21  1  6  0  0  0
 13 22  1  6  0  0  0
  3 23  1  1  0  0  0
  4 24  1  1  0  0  0
 10 25  1  1  0  0  0
M  END
>  <Mol_ID> (558)
7037

>  <Formula> (558)
C20H30O3

>  <MolWeight> (558)
318.4504

>  <Cat> (558)
S3272

>  <Name> (558)
Steviol (Hydroxydehydrostevic acid)

>  <Synonyms> (558)
Hydroxy Dehydrostevic Acid, NSC 226902

>  <Target> (558)
Aquaporin,CFTR

>  <Form> (558)
free base

>  <CAS> (558)
471-80-7

>  <URL> (558)
http://www.selleckchem.com/products/steviol-hydroxydehydrostevic-acid-.html

$$$$

csChFnd80/09242413542D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    5.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    4.4368    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    0.0000    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
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (559)
7052

>  <Formula> (559)
C11H12O3

>  <MolWeight> (559)
192.21118

>  <Cat> (559)
S3291

>  <Name> (559)
Myristicin

>  <Synonyms> (559)
Myristicine

>  <Target> (559)
MAO,P450 (e.g. CYP17)

>  <Form> (559)
free base

>  <CAS> (559)
607-91-0

>  <URL> (559)
http://www.selleckchem.com/products/myristicin.html

$$$$

csChFnd80/09242413542D

 30 32  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 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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.7976    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    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  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
    3.3462    6.2694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9539    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    3.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660    5.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985    6.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    7.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  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
    8.4871    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0049    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  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  2  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  4  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 11 16  1  1  0  0  0
 11 17  1  6  0  0  0
 16 18  1  0  0  0  0
  8 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 21  1  1  0  0  0
 25 26  1  6  0  0  0
 23 27  1  6  0  0  0
 24 28  1  1  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (560)
7054

>  <Formula> (560)
C17H24O11

>  <MolWeight> (560)
404.36586

>  <Cat> (560)
S3293

>  <Name> (560)
Gardenoside

>  <Synonyms> (560)
N/A

>  <Target> (560)
Interleukins,NF-¦ÊB,P2 Receptor,TNF-alpha

>  <Form> (560)
free base

>  <CAS> (560)
24512-62-7

>  <URL> (560)
http://www.selleckchem.com/products/gardenoside.html

$$$$

csChFnd80/09242413542D

 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
    2.4323    1.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    1.1969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8242    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    1.2186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    3.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6343    4.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    3.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    1.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    5.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    4.5210    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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  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
  1 12  1  0  0  0  0
  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> (561)
7059

>  <Formula> (561)
C12H16N2O

>  <MolWeight> (561)
204.26824

>  <Cat> (561)
S3298

>  <Name> (561)
Caulophylline (N-Methylcytisine)

>  <Synonyms> (561)
Caulophyllin, NMC

>  <Target> (561)
AChR,I¦ÊB/IKK,NF-¦ÊB,Peroxidases

>  <Form> (561)
free base

>  <CAS> (561)
486-86-2 (63699-79-6, 207-643-8)

>  <URL> (561)
http://www.selleckchem.com/products/caulophylline-n-methylcytisine-.html

$$$$

csChFnd80/09242413542D

 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
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744    5.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9744    2.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   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
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 14 15  1  0  0  0  0
  2 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 17 24  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (562)
7076

>  <Formula> (562)
C14H19N5O4S

>  <MolWeight> (562)
353.39676

>  <Cat> (562)
S6664

>  <Name> (562)
Gefapixant

>  <Synonyms> (562)
AF-219, MK-7264, R1646,RG-1646,RO 4926219

>  <Target> (562)
P2 Receptor

>  <Form> (562)
free base

>  <CAS> (562)
1015787-98-0

>  <URL> (562)
http://www.selleckchem.com/products/gefapixant.html

$$$$

csChFnd80/09242413542D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    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
    8.6062    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6062    1.6674    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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  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
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (563)
7081

>  <Formula> (563)
C13H15NO3

>  <MolWeight> (563)
233.2631

>  <Cat> (563)
S6803

>  <Name> (563)
1-BCP

>  <Synonyms> (563)
Piperonylic acid piperidide

>  <Target> (563)
GluR

>  <Form> (563)
free base

>  <CAS> (563)
34023-62-6

>  <URL> (563)
http://www.selleckchem.com/products/1-bcp.html

$$$$

csChFnd80/09242413542D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.4951    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
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    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
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    5.5903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    7.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    8.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   10.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   10.0523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    8.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    7.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    4.5597    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  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  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> (564)
7085

>  <Formula> (564)
C15H18Cl2N2O2S

>  <MolWeight> (564)
361.28662

>  <Cat> (564)
S6847

>  <Name> (564)
ML-9 HCl

>  <Synonyms> (564)
ML-9 hydrochloride

>  <Target> (564)
Akt,Autophagy,Calcium Channel,MLCK

>  <Form> (564)
hydrochloride

>  <CAS> (564)
105637-50-1

>  <URL> (564)
http://www.selleckchem.com/products/ml-9-hcl.html

$$$$

csChFnd80/09242413542D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    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
  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
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (565)
7108

>  <Formula> (565)
C10H20O2

>  <MolWeight> (565)
172.2646

>  <Cat> (565)
S6906

>  <Name> (565)
Capric acid

>  <Synonyms> (565)
DA, Decanoic acid, Decylic acid

>  <Target> (565)
GluR,PPAR

>  <Form> (565)
free base

>  <CAS> (565)
334-48-5

>  <URL> (565)
http://www.selleckchem.com/products/capric-acid.html

$$$$

csChFnd80/09242413542D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  2  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    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6711    5.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2405    6.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4176    7.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0253    7.3116    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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  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  6 18  2  0  0  0  0
  2 19  1  6  0  0  0
  3 20  2  0  0  0  0
  7 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 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  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  5 35  1  1  0  0  0
M  END
>  <Mol_ID> (566)
7110

>  <Formula> (566)
C26H35N3O5

>  <MolWeight> (566)
469.5732

>  <Cat> (566)
S7043

>  <Name> (566)
Ko143

>  <Synonyms> (566)
N/A

>  <Target> (566)
BCRP

>  <Form> (566)
free base

>  <CAS> (566)
461054-93-3

>  <URL> (566)
http://www.selleckchem.com/products/ko143.html

$$$$

csChFnd80/09242413542D

 38 40  0  0  0  0  0  0  0  0999 V2000
   14.0894    4.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 33  1  0  0  0  0
 25 29  2  0  0  0  0
 25 31  1  0  0  0  0
 29 34  1  0  0  0  0
 29 38  1  0  0  0  0
 30 32  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (567)
7133

>  <Formula> (567)
C26H40N4O8

>  <MolWeight> (567)
536.6178

>  <Cat> (567)
S8938

>  <Name> (567)
KGA-2727

>  <Synonyms> (567)
N/A

>  <Target> (567)
SGLT

>  <Form> (567)
free base

>  <CAS> (567)
666842-36-0

>  <URL> (567)
http://www.selleckchem.com/products/kga-2727.html

$$$$

csChFnd80/09242413542D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  2  8  1  0  0  0  0
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  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (568)
7175

>  <Formula> (568)
C13H12ClNO3

>  <MolWeight> (568)
265.69228

>  <Cat> (568)
S0524

>  <Name> (568)
A2793

>  <Synonyms> (568)
Ethyl [(5-Chloroquinolin-8-yl)oxy]acetate

>  <Target> (568)
Potassium Channel

>  <Form> (568)
Free Base

>  <CAS> (568)
88349-90-0

>  <URL> (568)
https://www.selleckchem.com/products/a2793.html

$$$$

csChFnd80/09242413542D

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.2942    4.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7497    0.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  6  0  0  0
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 10 11  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (569)
7181

>  <Formula> (569)
C17H23N3O3

>  <MolWeight> (569)
317.38282

>  <Cat> (569)
S0552

>  <Name> (569)
BNC210

>  <Synonyms> (569)
H-Ile-Trp-OH, IW-2143

>  <Target> (569)
AChR

>  <Form> (569)
Free Base

>  <CAS> (569)
13589-06-5

>  <URL> (569)
https://www.selleckchem.com/products/bnc210.html

$$$$

csChFnd80/09242413542D

 21 20  0  0  0  0  0  0  0  0999 V2000
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  8 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (570)
7185

>  <Formula> (570)
C15H21Cl3N2O

>  <MolWeight> (570)
351.69904

>  <Cat> (570)
S0741

>  <Name> (570)
A2764 dihydrochloride

>  <Synonyms> (570)
N/A

>  <Target> (570)
Potassium Channel

>  <Form> (570)
Dihydrochloride

>  <CAS> (570)
861038-72-4

>  <URL> (570)
https://www.selleckchem.com/products/a2764-dihydrochloride.html

$$$$

csChFnd80/09242413542D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
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 22 25  1  0  0  0  0
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M  END
>  <Mol_ID> (571)
7186

>  <Formula> (571)
C16H14ClF3N4O2

>  <MolWeight> (571)
386.7561696

>  <Cat> (571)
S0750

>  <Name> (571)
GFB-8438

>  <Synonyms> (571)
N/A

>  <Target> (571)
TRP Channel

>  <Form> (571)
Free Base

>  <CAS> (571)
2304549-73-1

>  <URL> (571)
https://www.selleckchem.com/products/gfb-8438.html

$$$$

csChFnd80/09242413542D

 70 77  0  0  0  0  0  0  0  0999 V2000
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 40 48  1  0  0  0  0
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 36 50  1  0  0  0  0
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 31 54  1  0  0  0  0
 54 55  1  6  0  0  0
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 48 49  1  6  0  0  0
 25  1  1  6  0  0  0
 31 69  1  1  0  0  0
 53 70  1  1  0  0  0
M  END
>  <Mol_ID> (572)
7198

>  <Formula> (572)
C48H76O19

>  <MolWeight> (572)
957.10564

>  <Cat> (572)
S9103

>  <Name> (572)
Ginsenoside Ro

>  <Synonyms> (572)
Chikusetsusaponin V

>  <Target> (572)
Others

>  <Form> (572)
Free Base

>  <CAS> (572)
34367-04-9

>  <URL> (572)
https://www.selleckchem.com/products/ginsenoside-ro.html

$$$$

csChFnd80/09242413542D

 80 89  0  0  0  0  0  0  0  0999 V2000
   24.2569   10.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0779    9.8820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0698    8.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    7.9348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4336    7.2095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2088    7.9351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    9.3529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4413   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6426    9.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    7.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   11.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.9522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7555    8.4859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6105    4.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6105    2.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 37 38  1  0  0  0  0
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 16 21  1  0  0  0  0
 24 74  1  1  0  0  0
 25 10  1  6  0  0  0
 17 18  1  0  0  0  0
 19 75  1  6  0  0  0
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 22 76  1  1  0  0  0
 39 36  1  0  0  0  0
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 30 78  1  1  0  0  0
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 40 41  1  0  0  0  0
 78 80  1  0  0  0  0
M  END
>  <Mol_ID> (573)
7201

>  <Formula> (573)
C51H82O21

>  <MolWeight> (573)
1031.18418

>  <Cat> (573)
S9156

>  <Name> (573)
Chonglou Saponin VII

>  <Synonyms> (573)
Dioscinin, Polyphyllin-VII, Paris saponin-VII

>  <Target> (573)
GSK-3

>  <Form> (573)
Free Base

>  <CAS> (573)
68124-04-9

>  <URL> (573)
https://www.selleckchem.com/products/chonglou-saponin-vii.html

$$$$

csChFnd80/09242413542D

 81 88  0  0  0  0  0  0  0  0999 V2000
   13.3518   10.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3520    9.1265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5643    9.8265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8959    9.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7187   10.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8959   11.6592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1082   12.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5570   13.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2582   13.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0613   14.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6913   15.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2559   16.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1909   17.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8863   16.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7177   13.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (574)
7219

>  <Formula> (574)
C53H90O22

>  <MolWeight> (574)
1079.2685

>  <Cat> (574)
S9266

>  <Name> (574)
Ginsenoside Rc

>  <Synonyms> (574)
N/A

>  <Target> (574)
Immunology & Inflammation related

>  <Form> (574)
Free Base

>  <CAS> (574)
11021-14-0

>  <URL> (574)
https://www.selleckchem.com/products/ginsenoside-rc.html

$$$$

csChFnd80/09242413542D

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M  END
>  <Mol_ID> (575)
7222

>  <Formula> (575)
C41H66O12

>  <MolWeight> (575)
750.95554

>  <Cat> (575)
S9271

>  <Name> (575)
Pulchinenoside A

>  <Synonyms> (575)
Anemoside A3

>  <Target> (575)
NMDAR

>  <Form> (575)
Free Base

>  <CAS> (575)
129724-84-1

>  <URL> (575)
https://www.selleckchem.com/products/pulchinenoside-a.html

$$$$

csChFnd80/09242413542D

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    6.0066    1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    7.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    2.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1866    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8552    5.5336    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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10  5  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
  9 26  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (576)
7225

>  <Formula> (576)
C16H18O10

>  <MolWeight> (576)
370.30812

>  <Cat> (576)
S9296

>  <Name> (576)
Fraxin

>  <Synonyms> (576)
Fraxetin-8-O-glucoside

>  <Target> (576)
Immunology & Inflammation related

>  <Form> (576)
Free Base

>  <CAS> (576)
524-30-1

>  <URL> (576)
https://www.selleckchem.com/products/fraxin.html

$$$$

csChFnd80/09242413542D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   10.2576    5.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5199    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0783    5.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020    8.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (577)
7240

>  <Formula> (577)
C25H29ClN2O2

>  <MolWeight> (577)
424.96296

>  <Cat> (577)
S0000

>  <Name> (577)
Cav 2.2 blocker 1

>  <Synonyms> (577)
compound 9

>  <Target> (577)
Calcium Channel

>  <Form> (577)
Free Base

>  <CAS> (577)
1567335-29-8

>  <URL> (577)
https://www.selleckchem.com/products/cav-2-2-blocker-1.html

$$$$

csChFnd80/09242413542D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
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 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (578)
7248

>  <Formula> (578)
C12H8Cl2N2O

>  <MolWeight> (578)
267.11072

>  <Cat> (578)
S0075

>  <Name> (578)
ICA-110381

>  <Synonyms> (578)
N/A

>  <Target> (578)
Potassium Channel

>  <Form> (578)
Free Base

>  <CAS> (578)
325457-99-6

>  <URL> (578)
https://www.selleckchem.com/products/ica-110381.html

$$$$

csChFnd80/09242413542D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0639    8.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8733    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    3.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3 23  2  0  0  0  0
  4  8  1  0  0  0  0
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  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 28  1  0  0  0  0
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 10 19  1  0  0  0  0
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 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 25  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (579)
7252

>  <Formula> (579)
C22H19N3O5

>  <MolWeight> (579)
405.40336

>  <Cat> (579)
S0140

>  <Name> (579)
KS176

>  <Synonyms> (579)
N/A

>  <Target> (579)
BCRP

>  <Form> (579)
Free Base

>  <CAS> (579)
1253452-78-6

>  <URL> (579)
https://www.selleckchem.com/products/ks176.html

$$$$

csChFnd80/09242413542D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (580)
7254

>  <Formula> (580)
C11H6ClF2N3O

>  <MolWeight> (580)
269.6346464

>  <Cat> (580)
S0144

>  <Name> (580)
ICA 069673

>  <Synonyms> (580)
N/A

>  <Target> (580)
Potassium Channel

>  <Form> (580)
Free Base

>  <CAS> (580)
582323-16-8

>  <URL> (580)
https://www.selleckchem.com/products/ica069673.html

$$$$

csChFnd80/09242413542D

 23 25  0  0  0  0  0  0  0  0999 V2000
   11.0069    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7069    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2195    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <MolWeight> (581)
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>  <Synonyms> (581)
N/A

>  <Target> (581)
Others

>  <Form> (581)
Free Base

>  <CAS> (581)
19992-50-8

>  <URL> (581)
https://www.selleckchem.com/products/ml329.html

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7264

>  <Formula> (582)
C8H6N4OS

>  <MolWeight> (582)
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>  <Cat> (582)
S0158

>  <Name> (582)
TGN020

>  <Synonyms> (582)
N/A

>  <Target> (582)
Aquaporin

>  <Form> (582)
Free Base

>  <CAS> (582)
51987-99-6

>  <URL> (582)
https://www.selleckchem.com/products/tgn020.html

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M  END
>  <Mol_ID> (583)
7265

>  <Formula> (583)
C14H15N3O

>  <MolWeight> (583)
241.2884

>  <Cat> (583)
S0165

>  <Name> (583)
Ampalex (CX-516)

>  <Synonyms> (583)
Ampakine CX 516, BDP-12, SPD 420

>  <Target> (583)
GluR

>  <Form> (583)
Free Base

>  <CAS> (583)
154235-83-3

>  <URL> (583)
https://www.selleckchem.com/products/cx-516.html

$$$$

csChFnd80/09242413542D

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7266

>  <Formula> (584)
C27H35N3O2

>  <MolWeight> (584)
433.5857

>  <Cat> (584)
S0166

>  <Name> (584)
BRITE338733

>  <Synonyms> (584)
N/A

>  <Target> (584)
ATPase

>  <Form> (584)
Free Base

>  <CAS> (584)
503105-88-2

>  <URL> (584)
https://www.selleckchem.com/products/brite338733.html

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csChFnd80/09242413542D

 33 38  0  0  0  0  0  0  0  0999 V2000
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7271

>  <Formula> (585)
C26H22N4O3

>  <MolWeight> (585)
438.47788

>  <Cat> (585)
S0198

>  <Name> (585)
PPQ-102

>  <Synonyms> (585)
CFTR Inhibitor IV

>  <Target> (585)
CFTR

>  <Form> (585)
Free Base

>  <CAS> (585)
931706-15-9

>  <URL> (585)
https://www.selleckchem.com/products/ppq-102.html

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    8.2943    1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
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M  END
>  <Mol_ID> (586)
7295

>  <Formula> (586)
C15H12Cl2N4O

>  <MolWeight> (586)
335.18798

>  <Cat> (586)
S0454

>  <Name> (586)
Adjudin

>  <Synonyms> (586)
AF-2364

>  <Target> (586)
Chloride Channel,ERK,NF-¦ÊB

>  <Form> (586)
Free Base

>  <CAS> (586)
252025-52-8

>  <URL> (586)
https://www.selleckchem.com/products/adjudin.html

$$$$

csChFnd80/09242413542D

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M  END
>  <Mol_ID> (587)
7297

>  <Formula> (587)
C60H90N6O14

>  <MolWeight> (587)
1119.3884

>  <Cat> (587)
S0467

>  <Name> (587)
Emodepside

>  <Synonyms> (587)
QHT06, BAY 44-4400, PF 1022-221

>  <Target> (587)
Parasite,Potassium Channel

>  <Form> (587)
Free Base

>  <CAS> (587)
155030-63-0

>  <URL> (587)
https://www.selleckchem.com/products/qht06.html

$$$$

csChFnd80/09242413542D

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 14  5  1  0  0  0  0
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M  END
>  <Mol_ID> (588)
7316

>  <Formula> (588)
C26H30N6O3

>  <MolWeight> (588)
474.5548

>  <Cat> (588)
S0826

>  <Name> (588)
A-740003

>  <Synonyms> (588)
N/A

>  <Target> (588)
Interleukins,P2 Receptor

>  <Form> (588)
Free Base

>  <CAS> (588)
861393-28-4

>  <URL> (588)
https://www.selleckchem.com/products/a-740003.html

$$$$

csChFnd80/09242413542D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    2.4296    0.7014    0.0000 C   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
    3.6401    2.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 18  2  3  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
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 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  CFW   6 B_NG_STER 3
M  END
>  <Mol_ID> (589)
7319

>  <Formula> (589)
C14H12N2O4

>  <MolWeight> (589)
272.25608

>  <Cat> (589)
S0856

>  <Name> (589)
KM91104

>  <Synonyms> (589)
N/A

>  <Target> (589)
ATPase

>  <Form> (589)
Free Base

>  <CAS> (589)
304481-60-5

>  <URL> (589)
https://www.selleckchem.com/products/km91104.html

$$$$

csChFnd80/09242413542D

 36 39  0  0  0  0  0  0  0  0999 V2000
    7.8588    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1336    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211    8.4002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1336    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211    7.0001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6464    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5001    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674    2.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4962    2.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2838    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2838    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    6.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4962    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3460    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3 28  1  0  0  0  0
  3 36  1  0  0  0  0
  4 28  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 32  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
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  1  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  2  0  0  0  0
 19 28  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (590)
7322

>  <Formula> (590)
C27H29N3O6

>  <MolWeight> (590)
491.53566

>  <Cat> (590)
S0870

>  <Name> (590)
Barnidipine

>  <Synonyms> (590)
Libradin, Mepirodipine, Vasexten, YM-09730-5, Cyress, Hypoca, Oldeca

>  <Target> (590)
Calcium Channel

>  <Form> (590)
Free Base

>  <CAS> (590)
104713-75-9

>  <URL> (590)
https://www.selleckchem.com/products/barnidipine.html

$$$$

csChFnd80/09242413542D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    5.9667    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2942    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2211    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
  1 23  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  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  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  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
M  END
>  <Mol_ID> (591)
7327

>  <Formula> (591)
C19H17N3O

>  <MolWeight> (591)
303.35778

>  <Cat> (591)
S0977

>  <Name> (591)
AC1903

>  <Synonyms> (591)
N/A

>  <Target> (591)
TRP Channel

>  <Form> (591)
Free Base

>  <CAS> (591)
831234-13-0

>  <URL> (591)
https://www.selleckchem.com/products/ac1903.html

$$$$

csChFnd80/09242413542D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
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 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (592)
7344

>  <Formula> (592)
C13H9Cl2N3OS

>  <MolWeight> (592)
326.20106

>  <Cat> (592)
S2953

>  <Name> (592)
Dooku1

>  <Synonyms> (592)
N/A

>  <Target> (592)
Mechanosensitive Channel

>  <Form> (592)
Free Base

>  <CAS> (592)
2253744-54-4

>  <URL> (592)
https://www.selleckchem.com/products/dooku1.html

$$$$

csChFnd80/09242413542D

 12 11  0  0  0  0  0  0  0  0999 V2000
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    1.2124    4.2000    0.0000 O   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
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    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
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
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  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (593)
7372

>  <Formula> (593)
C6H6O6

>  <MolWeight> (593)
174.10824

>  <Cat> (593)
S3090

>  <Name> (593)
trans-Aconitic acid

>  <Synonyms> (593)
TAA

>  <Target> (593)
Others

>  <Form> (593)
Free Base

>  <CAS> (593)
4023-65-8

>  <URL> (593)
https://www.selleckchem.com/products/trans-aconitic-acid.html

$$$$

csChFnd80/09242413542D

 11 12  0  0  0  0  0  0  0  0999 V2000
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    2.3451    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (594)
7411

>  <Formula> (594)
C9H10N2

>  <MolWeight> (594)
146.1891

>  <Cat> (594)
S3311

>  <Name> (594)
Myosmine

>  <Synonyms> (594)
N/A

>  <Target> (594)
AChR

>  <Form> (594)
Free Base

>  <CAS> (594)
532-12-7

>  <URL> (594)
https://www.selleckchem.com/products/myosmine.html

$$$$

csChFnd80/09242413542D

 10  9  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
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  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
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (595)
7454

>  <Formula> (595)
C6H11NO3

>  <MolWeight> (595)
145.15644

>  <Cat> (595)
S3358

>  <Name> (595)
4-Acetamidobutyric acid

>  <Synonyms> (595)
N-acetyl GABA

>  <Target> (595)
Others

>  <Form> (595)
Free Base

>  <CAS> (595)
3025-96-5

>  <URL> (595)
https://www.selleckchem.com/products/4-acetamidobutyric-acid.html

$$$$

csChFnd80/09242413542D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  3  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    2.1001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8502    1.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8001    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
    7.2745    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8001    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
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    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.9000    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
  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
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  8 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
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (596)
7468

>  <Formula> (596)
C17H23NO

>  <MolWeight> (596)
257.37062

>  <Cat> (596)
S6553

>  <Name> (596)
ML213

>  <Synonyms> (596)
CID-3111211

>  <Target> (596)
Potassium Channel

>  <Form> (596)
Free Base

>  <CAS> (596)
489402-47-3

>  <URL> (596)
https://www.selleckchem.com/products/ml213.html

$$$$

csChFnd80/09242413542D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.6602    1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    3.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    2.4198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7582    2.4198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4631    1.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    3.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    1.2039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    7.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    6.0520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2863    6.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    8.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    4.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9551   10.5036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2341   11.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   11.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3835    7.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 16 22  2  0  0  0  0
 25 24  1  6  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  6  0  0  0
 23 29  2  0  0  0  0
 17 23  1  0  0  0  0
 10 16  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (597)
7472

>  <Formula> (597)
C18H31N5O6

>  <MolWeight> (597)
413.46864

>  <Cat> (597)
S6907

>  <Name> (597)
Rapastinel (GLYX-13)

>  <Synonyms> (597)
BV-102, TPPT-amide

>  <Target> (597)
NMDAR

>  <Form> (597)
Free Base

>  <CAS> (597)
117928-94-6

>  <URL> (597)
https://www.selleckchem.com/products/rapastinel.html

$$$$

csChFnd80/09242413542D

 27 29  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
    1.2124    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   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
    3.6331    5.5927    0.0000 O   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
    6.0580    5.5927    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
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   10.8993    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.5951    0.0000 O   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
   14.5324    3.4951    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
  3  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 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
 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
 23 24  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
M  END
>  <Mol_ID> (598)
7475

>  <Formula> (598)
C21H19F2NO3

>  <MolWeight> (598)
371.3772664

>  <Cat> (598)
S6920

>  <Name> (598)
SEA0400

>  <Synonyms> (598)
N/A

>  <Target> (598)
Calcium Channel,ERK,NCX,p38 MAPK,ROS,Sodium Channel

>  <Form> (598)
Free Base

>  <CAS> (598)
223104-29-8

>  <URL> (598)
https://www.selleckchem.com/products/sea0400.html

$$$$

csChFnd80/09242413542D

 25 27  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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    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
    4.8497    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  0  0  0  0  0  0  0  0  0  0
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   12.1244    6.3000    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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    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
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  3  6  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  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
 17 19  2  0  0  0  0
  5 20  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <Mol_ID> (599)
7480

>  <Formula> (599)
C21H23NO3

>  <MolWeight> (599)
337.41222

>  <Cat> (599)
S6934

>  <Name> (599)
AMG-9810

>  <Synonyms> (599)
N/A

>  <Target> (599)
TLR,TRP Channel

>  <Form> (599)
Free Base

>  <CAS> (599)
545395-94-6

>  <URL> (599)
https://www.selleckchem.com/products/amg-9810.html

$$$$

csChFnd80/09242413542D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    8.4842    3.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0554    3.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    4.4070    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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  7 11  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 11 15  1  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <Mol_ID> (600)
7511

>  <Formula> (600)
C12H8N4O6S

>  <MolWeight> (600)
336.28012

>  <Cat> (600)
S9686

>  <Name> (600)
NBQX (FG9202)

>  <Synonyms> (600)
NNC 079202

>  <Target> (600)
GluR

>  <Form> (600)
Free Base

>  <CAS> (600)
118876-58-7

>  <URL> (600)
https://www.selleckchem.com/products/nbqx.html

$$$$

csChFnd80/09242413542D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.5652    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3314    3.1619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    0.7054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    3.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876    3.3752    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0216    4.6217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0709    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    3.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689    4.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    4.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    1.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (601)
7548

>  <Formula> (601)
C13H14ClN3

>  <MolWeight> (601)
247.72336

>  <Cat> (601)
S5022

>  <Name> (601)
Varenicline Hydrochloride

>  <Synonyms> (601)
CP 526555 hydrochloride

>  <Target> (601)
AChR

>  <Form> (601)
Hydrochloride

>  <CAS> (601)
230615-23-3

>  <URL> (601)
http://www.selleckchem.com/products/varenicline-hydrochloride.html

$$$$

csChFnd80/09242413542D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0001    4.9000    0.0000 O   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
    2.4251    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  1  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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    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
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  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
M  END
>  <Mol_ID> (602)
7557

>  <Formula> (602)
C18H28N2O

>  <MolWeight> (602)
288.42772

>  <Cat> (602)
S5181

>  <Name> (602)
Levobupivacaine

>  <Synonyms> (602)
Chirocaine, (S)-(-)-Bupivacaine, L-(-)-Bupivacaine

>  <Target> (602)
Sodium Channel

>  <Form> (602)
Free Base

>  <CAS> (602)
27262-47-1

>  <URL> (602)
http://www.selleckchem.com/products/levobupivacaine.html

$$$$

csChFnd80/09242413542D

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.3620    3.5275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   11.8268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   14.7003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571    3.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144   11.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    2.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    4.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   10.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   13.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   11.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 44  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 45  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 25  1  0  0  0  0
 13 25  2  0  0  0  0
 13 36  1  0  0  0  0
 14 25  1  0  0  0  0
 14 37  2  0  0  0  0
 15 36  2  0  0  0  0
 15 37  1  0  0  0  0
 16 36  1  0  0  0  0
 16 38  1  0  0  0  0
 17 37  1  0  0  0  0
 17 39  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
 20 24  1  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (603)
7561

>  <Formula> (603)
C28H37F2N7O6S2

>  <MolWeight> (603)
669.7634864

>  <Cat> (603)
S4439

>  <Name> (603)
Almitrine mesylate

>  <Synonyms> (603)
Almitrine bismesylate, Almitrine dimethanesulfonate, Almitrine dimesylate

>  <Target> (603)
Potassium Channel

>  <Form> (603)
Mesylate

>  <CAS> (603)
29608-49-9

>  <URL> (603)
http://www.selleckchem.com/products/almitrine-mesylate.html

$$$$

csChFnd80/09242413542D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 S   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
    4.8497    0.0000    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
    4.8497    1.4000    0.0000 C   0  0  2  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
    6.0622    2.1000    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  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (604)
7568

>  <Formula> (604)
C5H11NO2S

>  <MolWeight> (604)
149.21134

>  <Cat> (604)
S4494

>  <Name> (604)
Methionine

>  <Synonyms> (604)
MRX-1024, D-Methionine

>  <Target> (604)
GABA Receptor

>  <Form> (604)
Free Base

>  <CAS> (604)
348-67-4

>  <URL> (604)
http://www.selleckchem.com/products/methionine.html

$$$$

csChFnd80/09242413542D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    6.3786    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.3450    1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    9.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    9.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3314    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
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (605)
7579

>  <Formula> (605)
C12H10ClN2NaO5S

>  <MolWeight> (605)
352.72597

>  <Cat> (605)
S5194

>  <Name> (605)
Furosemide sodium

>  <Synonyms> (605)
Lasix, Frusemide Sodium

>  <Target> (605)
GABA Receptor,NKCC

>  <Form> (605)
Sodium

>  <CAS> (605)
41733-55-5

>  <URL> (605)
http://www.selleckchem.com/products/furosemide-sodium.html

$$$$

csChFnd80/09242413542D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0499    2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0999    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8915    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8915    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  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
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (606)
7584

>  <Formula> (606)
C13H14N4O

>  <MolWeight> (606)
242.27646

>  <Cat> (606)
S0231

>  <Name> (606)
NSC15364

>  <Synonyms> (606)
N/A

>  <Target> (606)
Apoptosis related,VDAC

>  <Form> (606)
Free Base

>  <CAS> (606)
4550-72-5

>  <URL> (606)
http://www.selleckchem.com/products/nsc-15364.html

$$$$

csChFnd80/09242413542D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4873    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 C   0  0  3  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
    7.2748    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
   12.1247    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    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
   12.1247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 19 22  2  0  0  0  0
 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> (607)
7599

>  <Formula> (607)
C21H27NO3

>  <MolWeight> (607)
341.44398

>  <Cat> (607)
S5789

>  <Name> (607)
Propafenone

>  <Synonyms> (607)
SA-79

>  <Target> (607)
Adrenergic Receptor,Sodium Channel

>  <Form> (607)
Free Base

>  <CAS> (607)
54063-53-5

>  <URL> (607)
http://www.selleckchem.com/products/propafenone.html

$$$$

csChFnd80/09242413542D

 10  8  0  0  0  0  0  0  0  0999 V2000
    6.3090    2.4517    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.4250    2.4250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6374    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  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
  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
M  END
>  <Mol_ID> (608)
7604

>  <Formula> (608)
C8H20ClN

>  <MolWeight> (608)
165.7041

>  <Cat> (608)
S4489

>  <Name> (608)
Tetraethylammonium chloride

>  <Synonyms> (608)
TEA chloride

>  <Target> (608)
Potassium Channel

>  <Form> (608)
Free Base

>  <CAS> (608)
56-34-8

>  <URL> (608)
http://www.selleckchem.com/products/tetraethylammonium-chloride.html

$$$$

csChFnd80/09242413542D

 27 28  0  0  0  0  0  0  0  0999 V2000
   11.4547    2.4464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255    1.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378    6.6504    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1572    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502    7.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3696    4.9485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7220    4.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4952    6.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6691    9.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    5.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    8.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    4.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8107    7.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8831    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524    3.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  2  1  6  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 11 13  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
 16 19  1  0  0  0  0
 18 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
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
  8 27  1  1  0  0  0
M  END
>  <Mol_ID> (609)
7618

>  <Formula> (609)
C20H27ClN2O3

>  <MolWeight> (609)
378.89298

>  <Cat> (609)
S4681

>  <Name> (609)
Quinidine hydrochloride monohydrate

>  <Synonyms> (609)
N/A

>  <Target> (609)
Potassium Channel

>  <Form> (609)
Hydrochloride monohydrate

>  <CAS> (609)
6151-40-2

>  <URL> (609)
http://www.selleckchem.com/products/quinidine-hydrochloride-monohydrate.html

$$$$

csChFnd80/09242413542D

 49 51  0  0  0  0  0  0  0  0999 V2000
   12.1851    2.3313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    5.2731    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    3.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    6.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    6.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    4.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7840    6.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252    8.7793    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9313   10.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7945    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601    2.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    9.4756    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6316    5.2616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    3.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801    6.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364    4.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436    5.2702    0.0000 C   0  0  3  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
    0.3047    3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5731    4.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436    6.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5723    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7840    5.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    7.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5696    7.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948    2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    8.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5696    8.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3524    9.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2074    5.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4191    4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8439    4.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6316    6.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0560    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8480    7.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153    7.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2723    4.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0560    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8480    8.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153    8.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6316    9.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4887    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2723    7.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4887    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5823    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3701    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  6 26  1  0  0  0  0
  6 33  1  0  0  0  0
  7 26  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 48  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 30  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  1  0  0  0  0
 41 46  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
>  <Mol_ID> (610)
7636

>  <Formula> (610)
C36H45ClN3O8P

>  <MolWeight> (610)
714.184561

>  <Cat> (610)
S5898

>  <Name> (610)
Efonidipine hydrochloride monoethanolate

>  <Synonyms> (610)
NZ-105 hydrochloride monoethanolate

>  <Target> (610)
Calcium Channel

>  <Form> (610)
Hydrochloride monoethanolate

>  <CAS> (610)
111011-76-8

>  <URL> (610)
http://www.selleckchem.com/products/efonidipine-hydrochloride-monoethanolate.html

$$$$

csChFnd80/09242413542D

 25 27  0  0  0  0  0  0  0  0999 V2000
   10.5422    1.7640    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    1.7640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3863    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2017    0.3231    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9510    2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780    2.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    8.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780    8.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5419    6.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5419    3.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8104    5.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8104    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  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 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  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
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (611)
7640

>  <Formula> (611)
C17H13BrN3NaO2S

>  <MolWeight> (611)
426.26279

>  <Cat> (611)
S5189

>  <Name> (611)
Lesinurad sodium

>  <Synonyms> (611)
Selexipag, Zurampic, RDEA-594 sodium

>  <Target> (611)
OAT

>  <Form> (611)
Sodium

>  <CAS> (611)
1151516-14-1

>  <URL> (611)
http://www.selleckchem.com/products/lesinurad-sodium.html

$$$$

csChFnd80/09242413542D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.6351    5.1439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   13.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442    9.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   12.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    8.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626   13.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0644    1.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983    9.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1669   10.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4176    7.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6624    8.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   11.9053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1856   10.5531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7014   11.4698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4762    9.3412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3156   10.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9104   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5580    8.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    7.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    6.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728    6.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6149    7.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9772    5.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874    4.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3296    5.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7950    9.6032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3624   10.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9624   10.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5298    9.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1265    9.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4166    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
 15  4  1  6  0  0  0
 16  5  1  6  0  0  0
 17  6  1  1  0  0  0
  7 19  1  0  0  0  0
  8 35  1  0  0  0  0
  8 38  1  0  0  0  0
  9 36  2  0  0  0  0
 10 37  1  0  0  0  0
 11 37  2  0  0  0  0
 12 30  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  6  0  0  0
 14 16  1  0  0  0  0
 14 20  1  1  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 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
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  1  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (612)
7650

>  <Formula> (612)
C27H32ClNO10

>  <MolWeight> (612)
565.99668

>  <Cat> (612)
S4431

>  <Name> (612)
Ertugliflozin L-pyroglutamic acid

>  <Synonyms> (612)
MK-8835 L-pyroglutamic acid, PF-04971729 L-pyroglutamic acid

>  <Target> (612)
SGLT

>  <Form> (612)
Free Base

>  <CAS> (612)
1210344-83-4

>  <URL> (612)
http://www.selleckchem.com/products/ertugliflozin-l-pyroglutamic-acid.html

$$$$

csChFnd80/09242413542D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    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    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   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
    6.0621    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
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    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
    6.0621    3.5000    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
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    4.8497    9.8000    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
    6.0621   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  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  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (613)
7660

>  <Formula> (613)
C21H19NO5

>  <MolWeight> (613)
365.37926

>  <Cat> (613)
S0235

>  <Name> (613)
Lavendustin B

>  <Synonyms> (613)
N/A

>  <Target> (613)
GLUT,Integrase

>  <Form> (613)
Free Base

>  <CAS> (613)
125697-91-8

>  <URL> (613)
http://www.selleckchem.com/products/lavendustin-b.html

$$$$

csChFnd80/09242413542D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.9445    4.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    6.6501    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1569    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498    7.3501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3693    4.9483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.4947    6.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9031    5.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4246    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  1  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 11  1  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
 16 18  1  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  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (614)
7667

>  <Formula> (614)
C20H24N2O2

>  <MolWeight> (614)
324.41676

>  <Cat> (614)
S4495

>  <Name> (614)
Quinine

>  <Synonyms> (614)
N/A

>  <Target> (614)
Potassium Channel

>  <Form> (614)
Free Base

>  <CAS> (614)
130-95-0

>  <URL> (614)
http://www.selleckchem.com/products/quinine.html

$$$$

csChFnd80/09242413542D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    7.0619    5.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    4.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    3.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    4.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2769    4.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  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
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (615)
7678

>  <Formula> (615)
C11H16ClNOS

>  <MolWeight> (615)
245.76884

>  <Cat> (615)
S0713

>  <Name> (615)
S107 hydrochloride

>  <Synonyms> (615)
N/A

>  <Target> (615)
Calcium Channel,FKBP

>  <Form> (615)
Hydrochloride

>  <CAS> (615)
1357476-46-0

>  <URL> (615)
http://www.selleckchem.com/products/s107-hydrochloride.html

$$$$

csChFnd80/09242413542D

 57 56  0  0  0  0  0  0  0  0999 V2000
    9.8957    2.4250    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.6041    8.9510    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    8.1136    4.8823    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.8220   11.4083    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.2917    1.0250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    3.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041   10.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7958    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5042   10.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5957    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041   10.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6014   13.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   13.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014   11.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    1.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    7.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3870   10.0776    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.6958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3041    7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041    7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    8.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4041    8.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0958    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8041    8.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7958    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5042    7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0958    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8041    6.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1959    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9042   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  1 26  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  2  0  0  0  0
  2 27  1  0  0  0  0
  2 35  1  0  0  0  0
  5 54  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8 55  1  0  0  0  0
  9 36  1  0  0  0  0
  9 52  1  0  0  0  0
 10 37  1  0  0  0  0
 10 53  1  0  0  0  0
 11 42  1  0  0  0  0
 11 54  1  0  0  0  0
 12 43  1  0  0  0  0
 12 55  1  0  0  0  0
 13 46  1  0  0  0  0
 13 56  1  0  0  0  0
 14 47  1  0  0  0  0
 14 57  1  0  0  0  0
 20 28  1  0  0  0  0
 20 34  2  0  0  0  0
 21 29  1  0  0  0  0
 21 35  2  0  0  0  0
 22 30  1  0  0  0  0
 22 34  1  0  0  0  0
 23 31  1  0  0  0  0
 23 35  1  0  0  0  0
 24 32  2  0  0  0  0
 24 50  1  0  0  0  0
 25 33  2  0  0  0  0
 25 51  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 30  2  0  0  0  0
 28 38  1  0  0  0  0
 29 31  2  0  0  0  0
 29 39  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 36 46  2  0  0  0  0
 37 47  2  0  0  0  0
 38 42  2  0  0  0  0
 39 43  2  0  0  0  0
 40 44  2  0  0  0  0
 41 45  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  2  0  0  0  0
 49 51  2  0  0  0  0
M  END
>  <Mol_ID> (616)
7713

>  <Formula> (616)
C32H34F4N6Na2O11S2

>  <MolWeight> (616)
864.7491128

>  <Cat> (616)
S5608

>  <Name> (616)
Pantoprazole sodium hydrate

>  <Synonyms> (616)
Protonix, BY1023 sodium hydrate, SKF96022 sodium hydrate

>  <Target> (616)
ATPase,Proton Pump

>  <Form> (616)
Sodium hydrate

>  <CAS> (616)
164579-32-2

>  <URL> (616)
http://www.selleckchem.com/products/pantoprazole-sodium-hydrate.html

$$$$

csChFnd80/09242413542D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.3563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4205    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7617    8.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8205    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4205    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4205    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2563    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0205    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  9 24  1  0  0  0  0
 10 27  1  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (617)
7720

>  <Formula> (617)
C17H21N3O6S2

>  <MolWeight> (617)
427.49514

>  <Cat> (617)
S4643

>  <Name> (617)
KB-R7943 mesylate

>  <Synonyms> (617)
N/A

>  <Target> (617)
Autophagy,JNK,NCX

>  <Form> (617)
Mesylate

>  <CAS> (617)
182004-65-5

>  <URL> (617)
http://www.selleckchem.com/products/kb-r7943-mesylate.html

$$$$

csChFnd80/09242413542D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.2055    9.4596    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9616    4.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    6.3049    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
    5.7505    8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8267    9.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302    9.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1863   10.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2626   11.5668    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    7.0049    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
   10.9205    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8616    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4616    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5616    4.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7616    4.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3 20  1  0  0  0  0
  3 29  1  0  0  0  0
  4 22  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 35  2  0  0  0  0
 10 36  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 21  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (618)
7764

>  <Formula> (618)
C24H29ClN2O9

>  <MolWeight> (618)
524.94806

>  <Cat> (618)
S5966

>  <Name> (618)
Amlodipine maleate

>  <Synonyms> (618)
Amvaz, UK-48340 maleate

>  <Target> (618)
Calcium Channel

>  <Form> (618)
Maleate

>  <CAS> (618)
88150-47-4

>  <URL> (618)
http://www.selleckchem.com/products/amlodipine-maleate.html

$$$$

csChFnd80/09242413542D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.9291    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374    2.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5566    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841    2.5951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0996    0.2944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.4441    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1136    1.4356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7271   22.7354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (619)
7778

>  <Formula> (619)
C13H15Cl2N3

>  <MolWeight> (619)
284.1843

>  <Cat> (619)
S0717

>  <Name> (619)
Varenicline (CP 526555) dihydrochloride

>  <Synonyms> (619)
Chantix, Champix,CP 526555 dihydrochloride

>  <Target> (619)
AChR

>  <Form> (619)
Dihydrochloride

>  <CAS> (619)
866823-63-4

>  <URL> (619)
http://www.selleckchem.com/products/varenicline-dihydrochloride.html

$$$$

csChFnd80/09242413542D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.0474    9.4637    0.0000 O   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
    7.2831    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730    7.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5498    5.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1823    9.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730    6.0659    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
   10.3266    4.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.5975    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
   11.8472    6.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3000    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
    6.0664    9.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    5.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    8.1329    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
    4.8497    7.7049    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
   11.1723   10.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4323    7.0024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0664    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    4.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8099   11.6506    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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24 20  1  0  0  0  0
 23  4  1  0  0  0  0
  4  7  1  0  0  0  0
 21 15  1  0  0  0  0
 23 18  1  0  0  0  0
 17 14  1  0  0  0  0
  3 24  2  0  0  0  0
 27  9  2  0  0  0  0
 28  9  1  0  0  0  0
  8 13  1  0  0  0  0
  6 20  1  0  0  0  0
 14 11  2  0  0  0  0
 12  9  1  0  0  0  0
 19 21  1  0  0  0  0
 11  2  1  0  0  0  0
 22 26  1  0  0  0  0
  1 18  2  0  0  0  0
  8 10  1  0  0  0  0
 23  8  1  0  0  0  0
  2 20  2  0  0  0  0
 14  3  1  0  0  0  0
 25  5  1  0  0  0  0
 23 17  1  0  0  0  0
 10 25  1  0  0  0  0
 15 12  1  0  0  0  0
  7 22  1  0  0  0  0
 19  2  1  0  0  0  0
 16 24  1  0  0  0  0
 18  3  1  0  0  0  0
 13  5  1  0  0  0  0
M  END
>  <Mol_ID> (620)
7791

>  <Formula> (620)
C22H28Cl2O4

>  <MolWeight> (620)
427.36132

>  <Cat> (620)
E0001

>  <Name> (620)
DCPIB

>  <Synonyms> (620)
N/A

>  <Target> (620)
Potassium Channel,VRAC

>  <Form> (620)
Free Base

>  <CAS> (620)
82749-70-0

>  <URL> (620)
http://www.selleckchem.com/products/dcpib.html

$$$$

csChFnd80/09242413542D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9668    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.1846    3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    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
    5.5545    4.1462    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  7  2  0  0  0  0
  2  4  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
  3  7  1  0  0  0  0
  4  5  1  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
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (621)
7813

>  <Formula> (621)
C9H10N2O

>  <MolWeight> (621)
162.1885

>  <Cat> (621)
E0012

>  <Name> (621)
1-EBIO

>  <Synonyms> (621)
1-Ethylbenzimidazolinone, 1-Ethyl-2-benzimidazolinone

>  <Target> (621)
Potassium Channel

>  <Form> (621)
Free Base

>  <CAS> (621)
10045-45-1

>  <URL> (621)
http://www.selleckchem.com/products/1-ebio.html

$$$$

csChFnd80/09242413542D

 60 68  0  0  0  0  0  0  0  0999 V2000
    5.0631   13.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1434   10.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    6.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6013    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0013    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839   11.5826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4629   12.6721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2850   12.0824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8461   12.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3564   13.4722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3502   11.1496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6997   13.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879   10.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   11.7265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4710   10.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7872   10.9019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1945   12.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7047   10.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7116   12.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3012    9.4725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4453   10.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1866   13.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   14.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8998    9.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2141   11.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7981    9.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7610   10.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1595   14.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   13.0306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0349   11.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   13.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9765    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7640    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7640    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5516    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7640    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5013    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9013    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7640    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9013    6.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6013    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5516    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3392    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6013    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
 28  1  1  6  0  0  0
  2 28  1  0  0  0  0
  2 42  1  0  0  0  0
 32  3  1  1  0  0  0
 43  3  1  1  0  0  0
 39  4  1  1  0  0  0
  5 43  1  0  0  0  0
  5 47  1  0  0  0  0
 45  6  1  6  0  0  0
 50  6  1  6  0  0  0
 46  7  1  1  0  0  0
 51  7  1  1  0  0  0
 48  8  1  1  0  0  0
  9 50  1  0  0  0  0
  9 55  1  0  0  0  0
 10 51  1  0  0  0  0
 10 58  1  0  0  0  0
 52 11  1  1  0  0  0
 53 12  1  1  0  0  0
 54 13  1  6  0  0  0
 56 14  1  6  0  0  0
 57 15  1  1  0  0  0
 59 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 29  1  1  0  0  0
 18 20  1  0  0  0  0
 18 23  1  1  0  0  0
 19 21  1  0  0  0  0
 19 25  1  1  0  0  0
 20 22  1  0  0  0  0
 20 30  1  6  0  0  0
 21 23  1  0  0  0  0
 22 26  1  1  0  0  0
 22 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 33  1  6  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 36  1  1  0  0  0
 28 35  1  0  0  0  0
 30 34  1  0  0  0  0
 31 34  2  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 40  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  1  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  1  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
>  <Mol_ID> (622)
7817

>  <Formula> (622)
C44H70O16

>  <MolWeight> (622)
855.017

>  <Cat> (622)
E0022

>  <Name> (622)
Ophiopogonin D

>  <Synonyms> (622)
OJV-VI, Deacetylophiopogonin C

>  <Target> (622)
AMPK,Immunology & Inflammation related,NF-¦ÊB

>  <Form> (622)
Free Base

>  <CAS> (622)
945619-74-9

>  <URL> (622)
http://www.selleckchem.com/products/ophiopogonin-d.html

$$$$

csChFnd80/09242413542D

 15 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    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
    4.8497    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 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
    3.6373    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
    6.0622    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
    4.8497    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
    6.0622    4.2000    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  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
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 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (623)
7821

>  <Formula> (623)
C14H10O

>  <MolWeight> (623)
194.2286

>  <Cat> (623)
E0028

>  <Name> (623)
9-Phenanthrol

>  <Synonyms> (623)
9-Hydroxyphenanthrene, Phenanthren-9-ol, 9-Phenanthrenol

>  <Target> (623)
TRP Channel

>  <Form> (623)
Free Base

>  <CAS> (623)
484-17-3

>  <URL> (623)
http://www.selleckchem.com/products/9-phenanthrol.html

$$$$

csChFnd80/09242413542D

 14 15  0  0  0  0  0  0  0  0999 V2000
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  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
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  6  9  2  0  0  0  0
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 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (624)
7822

>  <Formula> (624)
C8H4Cl2N2O2

>  <MolWeight> (624)
231.03556

>  <Cat> (624)
E0030

>  <Name> (624)
NS309

>  <Synonyms> (624)
N/A

>  <Target> (624)
Potassium Channel

>  <Form> (624)
Free Base

>  <CAS> (624)
18711-16-5

>  <URL> (624)
http://www.selleckchem.com/products/ns309.html

$$$$

csChFnd80/09242413542D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  5 19  2  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  1  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  2  0  0  0  0
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 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> (625)
7828

>  <Formula> (625)
C21H29ClN2O4S

>  <MolWeight> (625)
440.98396

>  <Cat> (625)
S0087

>  <Name> (625)
JNJ 303

>  <Synonyms> (625)
N/A

>  <Target> (625)
Potassium Channel

>  <Form> (625)
Free Base

>  <CAS> (625)
878489-28-2

>  <URL> (625)
http://www.selleckchem.com/products/jnj-303.html

$$$$

csChFnd80/09242413542D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2553    3.7965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
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 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (626)
7830

>  <Formula> (626)
C18H14Cl2N2O2

>  <MolWeight> (626)
361.22196

>  <Cat> (626)
S0193

>  <Name> (626)
TGR5 Receptor Agonist

>  <Synonyms> (626)
TGR5, CCDC, MDK00245

>  <Target> (626)
GPCR19

>  <Form> (626)
Free Base

>  <CAS> (626)
1197300-24-5

>  <URL> (626)
http://www.selleckchem.com/products/tgr5.html

$$$$

csChFnd80/09242413542D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   12.1257    7.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7597    3.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3372    4.9079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5483    5.6072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10 26  1  0  0  0  0
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 14 17  1  0  0  0  0
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 16 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 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
M  END
>  <Mol_ID> (627)
7840

>  <Formula> (627)
C21H17ClFN3O4S

>  <MolWeight> (627)
461.8937832

>  <Cat> (627)
S0446

>  <Name> (627)
TCN 201

>  <Synonyms> (627)
N/A

>  <Target> (627)
NMDAR

>  <Form> (627)
Free Base

>  <CAS> (627)
852918-02-6

>  <URL> (627)
http://www.selleckchem.com/products/tcn-201.html

$$$$

csChFnd80/09242413542D

 37 39  0  0  0  0  0  0  0  0999 V2000
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   16.7883    7.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4973    8.8007    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
   18.8692    9.3049    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
   19.9096   10.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604    7.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  1  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7 27  1  0  0  0  0
  7 33  1  0  0  0  0
  8 27  2  0  0  0  0
  9 32  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
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 11 18  2  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
 14 16  1  0  0  0  0
 15 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  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
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (628)
7851

>  <Formula> (628)
C26H38N2O9

>  <MolWeight> (628)
522.58792

>  <Cat> (628)
S0993

>  <Name> (628)
Remogliflozin etabonate (GSK189075)

>  <Synonyms> (628)
N/A

>  <Target> (628)
SGLT

>  <Form> (628)
Free Base

>  <CAS> (628)
442201-24-3

>  <URL> (628)
http://www.selleckchem.com/products/remogliflozin-etabonate.html

$$$$

csChFnd80/09242413542D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.4000    9.3070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    9.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    6.1423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9131    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9131    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    6.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    5.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    4.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645    4.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3006    6.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434    6.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006    7.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    4.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    7.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    7.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006    9.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 13  2  0  0  0  0
  4 28  2  0  0  0  0
  4 30  1  0  0  0  0
  5 29  2  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 14 24  2  0  0  0  0
 14 26  1  0  0  0  0
 15 25  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
M  END
>  <Mol_ID> (629)
7856

>  <Formula> (629)
C26H22Cl2N2O

>  <MolWeight> (629)
449.37168

>  <Cat> (629)
S2967

>  <Name> (629)
XE991 dihydrochloride

>  <Synonyms> (629)
LS190926 dihydrochloride

>  <Target> (629)
Potassium Channel

>  <Form> (629)
Dihydrochloride

>  <CAS> (629)
122955-13-9

>  <URL> (629)
http://www.selleckchem.com/products/xe991-dihydrochloride.html

$$$$

csChFnd80/09242413542D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.3771    5.6287    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8656    7.5379    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4680    5.1172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675    0.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    0.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9564    7.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6882    2.8054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1119    4.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    2.8054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    2.1066    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6835    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8965    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1157    2.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3223    4.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3184    6.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5314    7.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7506    4.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7461    6.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6395    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1668    6.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7 24  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  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
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 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
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (630)
7863

>  <Formula> (630)
C21H23ClF3N3O3

>  <MolWeight> (630)
457.8738296

>  <Cat> (630)
S3544

>  <Name> (630)
VBIT-4

>  <Synonyms> (630)
N/A

>  <Target> (630)
IFN,VDAC

>  <Form> (630)
Free Base

>  <CAS> (630)
2086257-77-2

>  <URL> (630)
http://www.selleckchem.com/products/vbit-4.html

$$$$

csChFnd80/09242413542D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.6103    1.1840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    4.1606    1.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    3.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3049    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    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
  5  2  1  6  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  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
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  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
M  END
>  <Mol_ID> (631)
7883

>  <Formula> (631)
C17H18ClN3

>  <MolWeight> (631)
299.79792

>  <Cat> (631)
S6174

>  <Name> (631)
NS8593?Hydrochloride

>  <Synonyms> (631)
N/A

>  <Target> (631)
Potassium Channel

>  <Form> (631)
Hydrochloride

>  <CAS> (631)
875755-24-1

>  <URL> (631)
http://www.selleckchem.com/products/ns8593-hydrochloride.html

$$$$

csChFnd80/09242413542D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0623    4.9001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538    5.0306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    6.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    3.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2001    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    4.9001    0.0000 C   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
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7905    7.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8830    5.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  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 11  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
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (632)
7906

>  <Formula> (632)
C16H20N2O2S2

>  <MolWeight> (632)
336.4722

>  <Cat> (632)
S6947

>  <Name> (632)
MK6-83

>  <Synonyms> (632)
N/A

>  <Target> (632)
TRP Channel

>  <Form> (632)
Free Base

>  <CAS> (632)
1062271-24-2

>  <URL> (632)
http://www.selleckchem.com/products/mk6-83.html

$$$$

csChFnd80/09242413542D

 16 19  0  0  0  0  0  0  0  0999 V2000
    9.3311    2.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    2.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874    2.6698    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0214    3.9162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0709    5.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3284    1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8686    3.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    3.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (633)
7912

>  <Formula> (633)
C13H13N3

>  <MolWeight> (633)
211.26242

>  <Cat> (633)
S6985

>  <Name> (633)
Varenicline

>  <Synonyms> (633)
Chantix, Champix,CP 526555

>  <Target> (633)
AChR

>  <Form> (633)
Free Base

>  <CAS> (633)
249296-44-4

>  <URL> (633)
http://www.selleckchem.com/products/varenicline.html

$$$$

csChFnd80/09242413542D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.7769    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.8497    3.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    2.4506    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6496    1.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    3.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9899    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3899    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7076    2.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    1.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  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 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (634)
7920

>  <Formula> (634)
C16H27ClN2O

>  <MolWeight> (634)
298.85138

>  <Cat> (634)
S7848

>  <Name> (634)
QX-314 chloride

>  <Synonyms> (634)
N/A

>  <Target> (634)
Sodium Channel,TRP Channel

>  <Form> (634)
Chloride

>  <CAS> (634)
5369-03-9

>  <URL> (634)
http://www.selleckchem.com/products/qx-314-chloride.html

$$$$

csChFnd80/09242413542D

 48 53  0  0  0  0  0  0  0  0999 V2000
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   12.3032    4.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3699    4.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9515    0.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3685    2.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7804    2.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5750    4.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5903    9.0862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    8.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9570    4.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3699    6.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  1  1  6  0  0  0
  1 30  1  0  0  0  0
 22  2  1  1  0  0  0
  2 32  1  0  0  0  0
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 18 16  1  6  0  0  0
 17 21  1  0  0  0  0
 17 27  1  1  0  0  0
 18 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  2  0  0  0  0
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 41 43  2  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (635)
7946

>  <Formula> (635)
C35H42N2O11

>  <MolWeight> (635)
666.71478

>  <Cat> (635)
S9907

>  <Name> (635)
Syrosingopine (Su-3118)

>  <Synonyms> (635)
N/A

>  <Target> (635)
MCT

>  <Form> (635)
Free Base

>  <CAS> (635)
84-36-6

>  <URL> (635)
http://www.selleckchem.com/products/syrosingopine-su-3118.html

$$$$

csChFnd80/09242413542D

 32 35  0  0  0  0  0  0  0  0999 V2000
   10.0355    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4355    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6107    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0355    9.8000    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
 16 17  2  0  0  0  0
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 17 20  1  0  0  0  0
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 26 28  1  0  0  0  0
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 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (636)
7953

>  <Formula> (636)
C23H25N3O4S2

>  <MolWeight> (636)
471.5923

>  <Cat> (636)
S0050

>  <Name> (636)
ML277

>  <Synonyms> (636)
CID-53347902

>  <Target> (636)
Potassium Channel

>  <Form> (636)
Free Base

>  <CAS> (636)
1401242-74-7

>  <URL> (636)
http://www.selleckchem.com/products/ml277.html

$$$$

csChFnd80/09242413542D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (637)
7967

>  <Formula> (637)
C7H14N4O3

>  <MolWeight> (637)
202.21106

>  <Cat> (637)
E0176

>  <Name> (637)
Dinotefuran

>  <Synonyms> (637)
MTI-446

>  <Target> (637)
AChR

>  <Form> (637)
Free Base

>  <CAS> (637)
165252-70-0

>  <URL> (637)
http://www.selleckchem.com/products/dinotefuran.html

$$$$

csChFnd80/09242413542D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (638)
8007

>  <Formula> (638)
C14H17ClN2O

>  <MolWeight> (638)
264.75058

>  <Cat> (638)
S0720

>  <Name> (638)
PNU-282987

>  <Synonyms> (638)
N/A

>  <Target> (638)
AChR

>  <Form> (638)
Free Base

>  <CAS> (638)
711085-63-1

>  <URL> (638)
http://www.selleckchem.com/products/pnu-282987-.html

$$$$

csChFnd80/09242413542D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (639)
8014

>  <Formula> (639)
C21H17F4N2O7P

>  <MolWeight> (639)
516.3362538

>  <Cat> (639)
S1335

>  <Name> (639)
VX-150

>  <Synonyms> (639)
EOS-62073

>  <Target> (639)
Sodium Channel

>  <Form> (639)
Free Base

>  <CAS> (639)
1793080-72-4

>  <URL> (639)
http://www.selleckchem.com/products/vx-150.html

$$$$

csChFnd80/09242413542D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  2 18  1  0  0  0  0
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  4 17  1  0  0  0  0
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  5 19  1  0  0  0  0
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M  END
>  <Mol_ID> (640)
8017

>  <Formula> (640)
C14H15ClN2OS

>  <MolWeight> (640)
294.7997

>  <Cat> (640)
S2954

>  <Name> (640)
4-CMTB

>  <Synonyms> (640)
N/A

>  <Target> (640)
GPR

>  <Form> (640)
Free Base

>  <CAS> (640)
300851-67-6

>  <URL> (640)
http://www.selleckchem.com/products/4-cmtb.html

$$$$

csChFnd80/09242413542D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (641)
8018

>  <Formula> (641)
C18H27NO2

>  <MolWeight> (641)
289.41248

>  <Cat> (641)
S2963

>  <Name> (641)
WS-12

>  <Synonyms> (641)
N/A

>  <Target> (641)
TRP Channel

>  <Form> (641)
Free Base

>  <CAS> (641)
68489-09-8

>  <URL> (641)
http://www.selleckchem.com/products/ws-12.html

$$$$

csChFnd80/09242413542D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (642)
8028

>  <Formula> (642)
C15H11Cl2NO4

>  <MolWeight> (642)
340.15814

>  <Cat> (642)
S6070

>  <Name> (642)
CBA (TRPM4-IN-5)

>  <Synonyms> (642)
Compound 5, TRPM4 inhibitor 5

>  <Target> (642)
TRP Channel

>  <Form> (642)
Free Base

>  <CAS> (642)
351424-20-9

>  <URL> (642)
http://www.selleckchem.com/products/cba-trpm4-in-1.html

$$$$

csChFnd80/09242413542D

 22 25  0  0  0  0  0  0  0  0999 V2000
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  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
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  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
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 10 11  1  0  0  0  0
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 13 15  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (643)
8048

>  <Formula> (643)
C17H11BrN2O2

>  <MolWeight> (643)
355.18544

>  <Cat> (643)
S9498

>  <Name> (643)
5-BDBD

>  <Synonyms> (643)
N/A

>  <Target> (643)
P2 Receptor

>  <Form> (643)
Free Base

>  <CAS> (643)
768404-03-1

>  <URL> (643)
http://www.selleckchem.com/products/5-bdbd.html

$$$$

csChFnd80/09242413542D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
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 13 15  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (644)
8067

>  <Formula> (644)
C22H22N2O3

>  <MolWeight> (644)
362.42168

>  <Cat> (644)
S9926

>  <Name> (644)
ML-SA1

>  <Synonyms> (644)
Mucolipin synthetic agonist 1

>  <Target> (644)
Antiviral,TRP Channel

>  <Form> (644)
Free Base

>  <CAS> (644)
332382-54-4

>  <URL> (644)
http://www.selleckchem.com/products/ml-sa1.html

$$$$

csChFnd80/09242413542D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 27 29  2  0  0  0  0
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M  END
>  <Mol_ID> (645)
8072

>  <Formula> (645)
C23H31N3O3S

>  <MolWeight> (645)
429.57554

>  <Cat> (645)
E0026

>  <Name> (645)
ML-SI3

>  <Synonyms> (645)
N/A

>  <Target> (645)
TRP Channel

>  <Form> (645)
Free Base

>  <CAS> (645)
891016-02-7

>  <URL> (645)
http://www.selleckchem.com/products/ml-si3.html

$$$$

csChFnd80/09242413542D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (646)
8074

>  <Formula> (646)
C17H18ClN3O4S

>  <MolWeight> (646)
395.86052

>  <Cat> (646)
E0031

>  <Name> (646)
RN-1747

>  <Synonyms> (646)
N/A

>  <Target> (646)
TRP Channel

>  <Form> (646)
Free Base

>  <CAS> (646)
1024448-59-6

>  <URL> (646)
http://www.selleckchem.com/products/rn-1747.html

$$$$

csChFnd80/09242413542D

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 11 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (647)
8083

>  <Formula> (647)
C20H19F2N3O3

>  <MolWeight> (647)
387.3799664

>  <Cat> (647)
E0054

>  <Name> (647)
Tegoprazan

>  <Synonyms> (647)
CJ-12420, IN-A001, K-CAB, LXI-15028, RQ-00000004

>  <Target> (647)
ATPase

>  <Form> (647)
Free Base

>  <CAS> (647)
942195-55-3

>  <URL> (647)
http://www.selleckchem.com/products/tegoprazan.html

$$$$

csChFnd80/09242413542D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994    2.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.7768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4250    3.3768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4250    4.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  9  4  1  1  0  0  0
  4 14  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (648)
8107

>  <Formula> (648)
C18H26N6OS

>  <MolWeight> (648)
374.50364

>  <Cat> (648)
E0137

>  <Name> (648)
GV-58

>  <Synonyms> (648)
N/A

>  <Target> (648)
Calcium Channel

>  <Form> (648)
Free Base

>  <CAS> (648)
1402821-41-3

>  <URL> (648)
http://www.selleckchem.com/products/gv-58.html

$$$$

csChFnd80/09242413542D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.5497    9.6124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   18.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   15.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497   19.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871   17.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  9  4  1  1  0  0  0
 10  5  1  6  0  0  0
 11  6  1  6  0  0  0
  7 18  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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
 12 16  1  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  1  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (649)
8111

>  <Formula> (649)
C24H29ClO7

>  <MolWeight> (649)
464.93586

>  <Cat> (649)
E0141

>  <Name> (649)
Bexagliflozin (EGT1442)

>  <Synonyms> (649)
EGT-0001442, THR-1442

>  <Target> (649)
SGLT

>  <Form> (649)
Free Base

>  <CAS> (649)
1118567-05-7

>  <URL> (649)
http://www.selleckchem.com/products/bexgliflozin-egt1442.html

$$$$

csChFnd80/09242413542D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.4047    7.6678    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   13.3078    3.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9155    3.2710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  2  1  1  0  0  0
  2 17  1  0  0  0  0
 15  3  1  1  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5 24  1  0  0  0  0
  5 26  1  0  0  0  0
  7  6  1  6  0  0  0
  6 11  1  0  0  0  0
  6 12  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 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  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
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (650)
8113

>  <Formula> (650)
C20H32ClNO4

>  <MolWeight> (650)
385.92538

>  <Cat> (650)
E0144

>  <Name> (650)
Vernakalant (RSD1235) Hydrochloride

>  <Synonyms> (650)
MK-6621

>  <Target> (650)
Potassium Channel,Sodium Channel

>  <Form> (650)
Hydrochloride

>  <CAS> (650)
748810-28-8

>  <URL> (650)
http://www.selleckchem.com/products/vernakalant-rsd1235-hydrochloride.html

$$$$

csChFnd80/09242413542D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 N   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
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (651)
8129

>  <Formula> (651)
C11H18ClN7O

>  <MolWeight> (651)
299.75992

>  <Cat> (651)
S9849

>  <Name> (651)
5-(N-Ethyl-N-isopropyl)-Amiloride (EIPA)

>  <Target> (651)
Sodium Channel

>  <Form> (651)
free base

>  <CAS> (651)
1154-25-2

>  <URL> (651)
http://www.selleckchem.com/products/5-n-ethyl-n-isopropyl-amiloride-eipa.html

$$$$

csChFnd80/09242413542D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.0229    2.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353    3.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4478    2.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6601    3.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1478    1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5865    8.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  9 23  1  0  0  0  0
 10 19  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  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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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (652)
8134

>  <Formula> (652)
C23H23ClN2O4

>  <MolWeight> (652)
426.89272

>  <Cat> (652)
S9929

>  <Name> (652)
VB124

>  <Target> (652)
MCT

>  <Form> (652)
free base

>  <CAS> (652)
2230186-18-0

>  <URL> (652)
http://www.selleckchem.com/products/vb124.html

$$$$

csChFnd80/09242413542D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    3.6372    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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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   13.3367    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 21  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
 10 11  1  0  0  0  0
 10 26  1  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  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  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
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (653)
8152

>  <Formula> (653)
C20H22N4O3

>  <MolWeight> (653)
366.41368

>  <Cat> (653)
E0101

>  <Name> (653)
AZD-6280

>  <Target> (653)
GABA Receptor

>  <Form> (653)
free base

>  <CAS> (653)
942436-93-3

>  <URL> (653)
http://www.selleckchem.com/products/azd-6280.html

$$$$

csChFnd80/09242413542D

 18 19  0  0  0  0  0  0  0  0999 V2000
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   10.9118    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  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
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (654)
8155

>  <Formula> (654)
C12H7ClF2N2O

>  <MolWeight> (654)
268.6465864

>  <Cat> (654)
E0105

>  <Name> (654)
ICA-27243

>  <Synonyms> (654)
N/A

>  <Target> (654)
Potassium Channel

>  <Form> (654)
free base

>  <CAS> (654)
325457-89-4

>  <URL> (654)
http://www.selleckchem.com/products/ica-27243.html

$$$$

csChFnd80/09242413542D

 25 29  0  0  0  0  0  0  0  0999 V2000
    8.4868    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    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
    6.0621    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9521    7.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826    8.5155    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
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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 16  1  1  0  0  0  0
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 18  8  2  0  0  0  0
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M  END
>  <Mol_ID> (655)
8164

>  <Formula> (655)
C20H19NO4

>  <MolWeight> (655)
337.36916

>  <Cat> (655)
E0211

>  <Name> (655)
Dihydroberberine

>  <Synonyms> (655)
N/A

>  <Target> (655)
Immunology & Inflammation related,NF-¦ÊB

>  <Form> (655)
free base

>  <CAS> (655)
483-15-8

>  <URL> (655)
http://www.selleckchem.com/products/dihydroberberine.html

$$$$

csChFnd80/09242413542D

 11 10  0  0  0  0  0  0  0  0999 V2000
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    6.0623    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  7  4  1  6  0  0  0
  1  8  1  1  0  0  0
  9  6  2  0  0  0  0
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  3 11  1  0  0  0  0
 11 10  1  0  0  0  0
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M  END
>  <Mol_ID> (656)
8166

>  <Formula> (656)
C6H12O5

>  <MolWeight> (656)
164.15648

>  <Cat> (656)
E0245

>  <Name> (656)
Rhamnose

>  <Synonyms> (656)
L-Rhamnose

>  <Target> (656)
Others

>  <Form> (656)
free base

>  <CAS> (656)
3615-41-6

>  <URL> (656)
http://www.selleckchem.com/products/rhamnose.html

$$$$

csChFnd80/09242413542D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    9.6993    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    4.1999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  4 14  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
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  7  9  1  0  0  0  0
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 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
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 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (657)
8174

>  <Formula> (657)
C19H19Cl2FN2O3S

>  <MolWeight> (657)
445.3351632

>  <Cat> (657)
S0073

>  <Name> (657)
BI 01383298

>  <Synonyms> (657)
N/A

>  <Target> (657)
Sodium Channel

>  <Form> (657)
free base

>  <CAS> (657)
2227549-00-8

>  <URL> (657)
http://www.selleckchem.com/products/bi-01383298.html

$$$$

csChFnd80/09242413542D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 10  6  2  0  0  0  0
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M  END
>  <Mol_ID> (658)
8177

>  <Formula> (658)
C16H12F3NOS

>  <MolWeight> (658)
323.3327896

>  <Cat> (658)
S0090

>  <Name> (658)
NS6180

>  <Synonyms> (658)
N/A

>  <Target> (658)
Potassium Channel

>  <Form> (658)
free base

>  <CAS> (658)
353262-04-1

>  <URL> (658)
http://www.selleckchem.com/products/ns6180.html

$$$$

csChFnd80/09242413542D

 14 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (659)
8188

>  <Formula> (659)
C11H8N2S

>  <MolWeight> (659)
200.25962

>  <Cat> (659)
S0311

>  <Name> (659)
SKA-31

>  <Synonyms> (659)
Naphtho[1,2-d]thiazol-2-ylamine

>  <Target> (659)
Potassium Channel

>  <Form> (659)
free base

>  <CAS> (659)
40172-65-4

>  <URL> (659)
http://www.selleckchem.com/products/ska-31.html

$$$$

csChFnd80/09242413542D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (660)
8189

>  <Formula> (660)
C11H15N3O5S2

>  <MolWeight> (660)
333.3839

>  <Cat> (660)
S0312

>  <Name> (660)
Rimeporide

>  <Synonyms> (660)
EMD-87580

>  <Target> (660)
Sodium Channel

>  <Form> (660)
free base

>  <CAS> (660)
187870-78-6

>  <URL> (660)
http://www.selleckchem.com/products/rimeporide.html

$$$$

csChFnd80/09242413542D

 35 39  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (661)
8198

>  <Formula> (661)
C32H32N2O

>  <MolWeight> (661)
460.60928

>  <Cat> (661)
S0452

>  <Name> (661)
NP118809

>  <Synonyms> (661)
39-1B4

>  <Target> (661)
Calcium Channel

>  <Form> (661)
free base

>  <CAS> (661)
41332-24-5

>  <URL> (661)
http://www.selleckchem.com/products/np118809.html

$$$$

csChFnd80/09242413542D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (662)
8201

>  <Formula> (662)
C14H9Cl2F3N2O2

>  <MolWeight> (662)
365.1346696

>  <Cat> (662)
S0518

>  <Name> (662)
NS 1738

>  <Synonyms> (662)
NSC 213859

>  <Target> (662)
AChR

>  <Form> (662)
free base

>  <CAS> (662)
501684-93-1

>  <URL> (662)
http://www.selleckchem.com/products/ns-1738.html

$$$$

csChFnd80/09242413542D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    3.6374    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    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
  5 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
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 18 14  1  0  0  0  0
 13  9  1  6  0  0  0
M  END
>  <Mol_ID> (663)
8202

>  <Formula> (663)
C14H17ClN2O

>  <MolWeight> (663)
264.75058

>  <Cat> (663)
S0521

>  <Name> (663)
PNU-282987 S enantiomer free base

>  <Synonyms> (663)
N/A

>  <Target> (663)
AChR

>  <Form> (663)
free base

>  <CAS> (663)
737727-12-7

>  <URL> (663)
http://www.selleckchem.com/products/pnu-282987-s-enantiomer-free-base.html

$$$$

csChFnd80/09242413542D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2125    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6376    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6998    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    0.6999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    2.7999    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  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 19  1  0  0  0  0
 14 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
 16 20  1  0  0  0  0
 13 14  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (664)
8250

>  <Formula> (664)
C15H11F3N2O3

>  <MolWeight> (664)
324.2546496

>  <Cat> (664)
S2955

>  <Name> (664)
NS1652

>  <Synonyms> (664)
N/A

>  <Target> (664)
Chloride Channel,VRAC

>  <Form> (664)
free base

>  <CAS> (664)
1566-81-0

>  <URL> (664)
http://www.selleckchem.com/products/ns1652.html

$$$$

csChFnd80/09242413542D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.7699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    2.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    4.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4671    5.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    4.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7561    7.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2239    6.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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
  1  9  2  0  0  0  0
  2  6  2  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  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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 15 12  1  6  0  0  0
  9 21  1  0  0  0  0
 15 22  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (665)
8251

>  <Formula> (665)
C16H18Cl2N2OS

>  <MolWeight> (665)
357.29792

>  <Cat> (665)
S2957

>  <Name> (665)
Encenicline (EVP-6124) hydrochloride

>  <Synonyms> (665)
N/A

>  <Target> (665)
AChR

>  <Form> (665)
hydrochloride

>  <CAS> (665)
550999-74-1

>  <URL> (665)
http://www.selleckchem.com/products/encenicline-hydrochloride.html

$$$$

csChFnd80/09242413542D

 30 33  0  0  0  0  0  0  0  0999 V2000
   12.6759    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0453    4.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0621    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 Br  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
    1.2124    4.8999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    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
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  1 22  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
  3 20  1  0  0  0  0
  4 25  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
 12 30  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
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (666)
8276

>  <Formula> (666)
C19H15BrClF3N2O3S

>  <MolWeight> (666)
523.7512096

>  <Cat> (666)
S6087

>  <Name> (666)
Indophagolin

>  <Synonyms> (666)
N/A

>  <Target> (666)
5-HT Receptor,P2 Receptor

>  <Form> (666)
free base

>  <CAS> (666)
1207660-00-1

>  <URL> (666)
http://www.selleckchem.com/products/indophagolin.html

$$$$

csChFnd80/09242413542D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2797    3.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0359    5.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2484    6.3599    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
  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
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
  7 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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (667)
8286

>  <Formula> (667)
C18H22N4O2

>  <MolWeight> (667)
326.39288

>  <Cat> (667)
S6978

>  <Name> (667)
VU0071063

>  <Synonyms> (667)
N/A

>  <Target> (667)
Potassium Channel

>  <Form> (667)
free base

>  <CAS> (667)
333415-38-6

>  <URL> (667)
http://www.selleckchem.com/products/vu0071063.html

$$$$

csChFnd80/09242413542D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.0000    0.0000 Br  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
    9.6993    2.8000    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
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    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  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 N   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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8999    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
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (668)
8299

>  <Formula> (668)
C13H14BrN3O

>  <MolWeight> (668)
308.17376

>  <Cat> (668)
E0347

>  <Name> (668)
AS1269574

>  <Synonyms> (668)
N/A

>  <Target> (668)
GPR

>  <Form> (668)
free base

>  <CAS> (668)
330981-72-1

>  <URL> (668)
http://www.selleckchem.com/products/as1269574.html

$$$$

csChFnd80/09242413542D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2124   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372   11.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   13.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   13.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.1001    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
  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  4  2  0  0  0  0
  7  5  2  0  0  0  0
 12 13  2  0  0  0  0
 11 13  1  0  0  0  0
 12  9  1  0  0  0  0
 11  8  1  0  0  0  0
  1 14  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
 15 16  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
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <Mol_ID> (669)
8303

>  <Formula> (669)
C21H18O5

>  <MolWeight> (669)
350.36462

>  <Cat> (669)
E0378

>  <Name> (669)
PAP-1

>  <Synonyms> (669)
5-(4-Phenoxybutoxy)psoralen

>  <Target> (669)
Potassium Channel

>  <Form> (669)
free base

>  <CAS> (669)
870653-45-5

>  <URL> (669)
http://www.selleckchem.com/products/pap-1.html

$$$$

csChFnd80/09242413542D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    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 O   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
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5489    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7611    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    4.8999    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
  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
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  1 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 17 21  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (670)
8304

>  <Formula> (670)
C20H25N3O2

>  <MolWeight> (670)
339.4314

>  <Cat> (670)
E0379

>  <Name> (670)
SEN12333

>  <Synonyms> (670)
WAY-317538

>  <Target> (670)
AChR,Calcium Channel

>  <Form> (670)
free base

>  <CAS> (670)
874450-44-9

>  <URL> (670)
http://www.selleckchem.com/products/sen12333.html

$$$$

csChFnd80/09242413542D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.9876    9.1000    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    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 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
  9 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  9  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (671)
8339

>  <Formula> (671)
C20H15F2NO

>  <MolWeight> (671)
323.3360064

>  <Cat> (671)
E0501

>  <Name> (671)
Senicapoc (ICA-17043)

>  <Target> (671)
Potassium Channel

>  <Form> (671)
free base

>  <CAS> (671)
289656-45-7

>  <URL> (671)
http://www.selleckchem.com/products/senicapoc-ica-17043.html

$$$$

csChFnd80/09242413542D

 28 29  0  0  0  0  0  0  0  0999 V2000
    8.4873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3372    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
 10 11  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
  6 10  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  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
  3 16  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 22 24  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
>  <Mol_ID> (672)
8346

>  <Formula> (672)
C17H20F6N2O3

>  <MolWeight> (672)
414.3427192

>  <Cat> (672)
E0528

>  <Name> (672)
Flecainide

>  <Target> (672)
Others

>  <Form> (672)
free base

>  <CAS> (672)
54143-55-4

>  <URL> (672)
http://www.selleckchem.com/products/flecainide.html

$$$$

csChFnd80/09242413542D

 20 22  0  0  0  0  0  0  0  0999 V2000
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   10.1793    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1793    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  1  2  0  0  0  0
  6  2  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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  3 20  1  0  0  0  0
M  END
>  <Mol_ID> (673)
8352

>  <Formula> (673)
C15H11ClN2OS

>  <MolWeight> (673)
302.77864

>  <Cat> (673)
E0535

>  <Name> (673)
WAY-303290

>  <Synonyms> (673)
GluR6 antagonist-1

>  <Target> (673)
GluR

>  <Form> (673)
free base

>  <CAS> (673)
323176-64-3

>  <URL> (673)
http://www.selleckchem.com/products/way-303290.html

$$$$

csChFnd80/09242413542D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.3359    1.7134    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  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (674)
8354

>  <Formula> (674)
C7H12ClNO2

>  <MolWeight> (674)
177.62868

>  <Cat> (674)
E0599

>  <Name> (674)
Arecaidine hydrochloride

>  <Synonyms> (674)
N/A

>  <Target> (674)
GABA Receptor

>  <Form> (674)
hydrochloride

>  <CAS> (674)
6018-28-6

>  <URL> (674)
http://www.selleckchem.com/products/arecaidine-hydrochloide.html

$$$$

csChFnd80/09242413542D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    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
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   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  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 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
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 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 16 17  1  0  0  0  0
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  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (675)
8380

>  <Formula> (675)
C19H27ClFN3O2

>  <MolWeight> (675)
383.8879832

>  <Cat> (675)
E0777

>  <Name> (675)
Z944

>  <Target> (675)
Calcium Channel

>  <Form> (675)
free base

>  <CAS> (675)
1199236-64-0

>  <URL> (675)
http://www.selleckchem.com/products/z944.html

$$$$

csChFnd80/09242413542D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    3.4999    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
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 10 11  1  0  0  0  0
  6 21  1  0  0  0  0
  4 22  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
>  <Mol_ID> (676)
8381

>  <Formula> (676)
C16H16F3NO2S

>  <MolWeight> (676)
343.3639496

>  <Cat> (676)
E0778

>  <Name> (676)
o-3M3FBS

>  <Target> (676)
Calcium Channel

>  <Form> (676)
free base

>  <CAS> (676)
313981-55-4

>  <URL> (676)
http://www.selleckchem.com/products/o-3m3fbs.html

$$$$

csChFnd80/09242413542D

 39 39  0  0  0  0  0  0  0  0999 V2000
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A   39
.
M  END
>  <Mol_ID> (677)
8410

>  <Formula> (677)
C26H31ClN2O8RS

>  <MolWeight> (677)
567.05094

>  <Cat> (677)
E0826

>  <Name> (677)
Levamlodipine Besylate

>  <Target> (677)
Calcium Channel

>  <Form> (677)
Besylate

>  <CAS> (677)
150566-71-5

>  <URL> (677)
http://www.selleckchem.com/products/levamlodipine-besylate.html

$$$$

csChFnd80/09242413542D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (678)
8428

>  <Formula> (678)
C8H14N4O2

>  <MolWeight> (678)
198.22236

>  <Cat> (678)
E0949

>  <Name> (678)
Mebicar

>  <Target> (678)
Adrenergic Receptor

>  <Form> (678)
free base

>  <CAS> (678)
10095-06-4

>  <URL> (678)
http://www.selleckchem.com/products/mebicar.html

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csChFnd80/09242413542D

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>  <Target> (679)
GABA Receptor

>  <Form> (679)
free base

>  <CAS> (679)
1159600-41-5

>  <URL> (679)
http://www.selleckchem.com/products/ro5186582.html

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8438

>  <Formula> (680)
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>  <MolWeight> (680)
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>  <Cat> (680)
E1050

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>  <Synonyms> (680)
NVP-AAM077

>  <Target> (680)
NMDAR

>  <Form> (680)
free base

>  <CAS> (680)
459836-30-7

>  <URL> (680)
http://www.selleckchem.com/products/peaqx.html

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csChFnd80/09242413542D

 23 25  0  0  0  0  0  0  0  0999 V2000
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>  <Cat> (681)
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>  <Target> (681)
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free base

>  <CAS> (681)
27589-33-9

>  <URL> (681)
http://www.selleckchem.com/products/azosemide.html

$$$$

csChFnd80/09242413542D

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36945-98-9

>  <URL> (682)
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    9.6655    8.4757    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   12.7759    7.2973    0.0000 K   0  3  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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 10 17  2  0  0  0  0
 11 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
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 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (683)
8615

>  <Formula> (683)
C22H20K4N2O10

>  <MolWeight> (683)
628.7948

>  <Cat> (683)
E2691

>  <Name> (683)
BAPTA tetrapotassium salt

>  <Synonyms> (683)
BAPTA tetrapotassium

>  <Target> (683)
Calcium Channel

>  <Form> (683)
tetrapotassium salt

>  <CAS> (683)
73630-08-7

>  <URL> (683)
http://www.selleckchem.com/products/bapta-tetrapotassium-salt-e2691.html

$$$$

csChFnd80/09242413542D

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  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  5  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8 10  2  0  0  0  0
  9 29  1  0  0  0  0
  9 35  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
 14 16  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
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
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 38 40  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (684)
8622

>  <Formula> (684)
C34H52N2O4

>  <MolWeight> (684)
552.78768

>  <Cat> (684)
E0100

>  <Name> (684)
Sodium ionophore III

>  <Synonyms> (684)
ETH2120

>  <Target> (684)
Sodium Channel

>  <Form> (684)
free base

>  <CAS> (684)
81686-22-8

>  <URL> (684)
http://www.selleckchem.com/products/sodium-ionophore-iii.html

$$$$
>  <Mol_ID> (685)
8625

>  <Cat> (685)
E0524

>  <Name> (685)
Spinosad

>  <Target> (685)
AChR,Anti-infection

>  <Form> (685)
free base

>  <CAS> (685)
168316-95-8

>  <URL> (685)
http://www.selleckchem.com/products/spinosad.html

$$$$

csChFnd80/09242413542D

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M  END
>  <Mol_ID> (686)
8643

>  <Formula> (686)
C32H48O9

>  <MolWeight> (686)
576.71812

>  <Cat> (686)
S6918

>  <Name> (686)
Oleandrin (PBI-05204)

>  <Synonyms> (686)
Foliandrin, Neriolin, Neriostene, Folinerin, Corrigen, Neriol

>  <Target> (686)
ATPase

>  <Form> (686)
free base

>  <CAS> (686)
465-16-7

>  <URL> (686)
http://www.selleckchem.com/products/oleandrin-pbi-05204.html

$$$$

csChFnd80/09242413542D

 39 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (687)
8645

>  <Formula> (687)
C33H48O6

>  <MolWeight> (687)
540.73062

>  <Cat> (687)
S7580

>  <Name> (687)
Leptomycin B

>  <Synonyms> (687)
LMB, CI 940, Elactocin,  Mantuamycin, NSC 364372

>  <Target> (687)
CRM1

>  <Form> (687)
free base

>  <CAS> (687)
87081-35-4

>  <URL> (687)
http://www.selleckchem.com/products/leptomycinb.html

$$$$

csChFnd80/09242413542D

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M  END
>  <Mol_ID> (688)
8648

>  <Formula> (688)
C58H94O26

>  <MolWeight> (688)
1207.35136

>  <Cat> (688)
S9213

>  <Name> (688)
Jujuboside A

>  <Synonyms> (688)
N/A

>  <Target> (688)
Immunology & Inflammation related

>  <Form> (688)
free base

>  <CAS> (688)
55466-04-1

>  <URL> (688)
http://www.selleckchem.com/products/jujuboside-a.html

$$$$

csChFnd80/09242413542D

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M  END
>  <Mol_ID> (689)
8652

>  <Formula> (689)
C47H74O19

>  <MolWeight> (689)
943.07906

>  <Cat> (689)
E0680

>  <Name> (689)
Deslanoside

>  <Synonyms> (689)
Desacetyllanatoside C

>  <Target> (689)
ATPase

>  <Form> (689)
free base

>  <CAS> (689)
17598-65-1

>  <URL> (689)
http://www.selleckchem.com/products/deslanoside.html

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csChFnd80/09242413542D

 12 10  0  0  0  0  0  0  0  0999 V2000
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.
M  END
>  <Mol_ID> (690)
8653

>  <Formula> (690)
C6H10ClNO2R

>  <MolWeight> (690)
163.6021

>  <Cat> (690)
E2232

>  <Name> (690)
Guvacine hydrochloride

>  <Target> (690)
GABA Receptor

>  <Form> (690)
hydrochloride

>  <CAS> (690)
6027-91-4

>  <URL> (690)
http://www.selleckchem.com/products/guvacine-hydrochloride.html

$$$$

csChFnd80/09242413542D

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M  END
>  <Mol_ID> (691)
8688

>  <Formula> (691)
C28H32Cl2N4O6S2

>  <MolWeight> (691)
655.61288

>  <Cat> (691)
S8107

>  <Name> (691)
GSK1016790A

>  <Synonyms> (691)
GSK101

>  <Target> (691)
TRP Channel

>  <Form> (691)
Free base

>  <CAS> (691)
942206-85-1

>  <URL> (691)
http://www.selleckchem.com/products/gsk1016790a.html

$$$$

csChFnd80/09242413542D

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>  <Mol_ID> (692)
8702

>  <Formula> (692)
C28H21F4NO7

>  <MolWeight> (692)
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>  <Cat> (692)
S8535

>  <Name> (692)
Galicaftor (ABBV-2222)

>  <Synonyms> (692)
GLPG2222

>  <Target> (692)
CFTR

>  <Form> (692)
Free base

>  <CAS> (692)
1918143-53-9

>  <URL> (692)
http://www.selleckchem.com/products/abbv-2222.html

$$$$

csChFnd80/09242413542D

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    4.4668    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    4.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184    3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184    0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    4.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    5.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868    0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    6.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    6.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070    7.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  6  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 19 21  2  0  0  0  0
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M  END
>  <Mol_ID> (693)
8732

>  <Formula> (693)
C17H19Cl2NO

>  <MolWeight> (693)
324.24486

>  <Cat> (693)
S0476

>  <Name> (693)
SCH-23390 hydrochloride

>  <Synonyms> (693)
R-(+)-SCH-23390 hydrochloride, SCH-23390 HCl

>  <Target> (693)
5-HT Receptor,Dopamine Receptor,Potassium Channel

>  <Form> (693)
Hydrochloride

>  <CAS> (693)
125941-87-9

>  <URL> (693)
http://www.selleckchem.com/products/sch23390.html

$$$$

csChFnd80/09242413542D

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M  END
>  <Mol_ID> (694)
8736

>  <Formula> (694)
C55H80N20O18S4

>  <MolWeight> (694)
1437.6069

>  <Cat> (694)
S0702

>  <Name> (694)
¦Á-Conotoxin GI

>  <Target> (694)
AChR

>  <Form> (694)
Free base

>  <CAS> (694)
76862-65-2

>  <URL> (694)
http://www.selleckchem.com/products/alpha-conotoxin-gi.html

$$$$

csChFnd80/09242413542D

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 29 24  1  0  0  0  0
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M  END
>  <Mol_ID> (695)
8742

>  <Formula> (695)
C22H23ClFN3O2S

>  <MolWeight> (695)
447.9533232

>  <Cat> (695)
S0825

>  <Name> (695)
MDR-652

>  <Synonyms> (695)
N/A

>  <Target> (695)
TRP Channel

>  <Form> (695)
Free base

>  <CAS> (695)
1933528-96-1

>  <URL> (695)
http://www.selleckchem.com/products/mdr-652.html

$$$$

csChFnd80/09242413542D

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 25 26  2  0  0  0  0
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M  END
>  <Mol_ID> (696)
8750

>  <Formula> (696)
C19H20N4O3S2

>  <MolWeight> (696)
416.5171

>  <Cat> (696)
S1203

>  <Name> (696)
T16Ainh-A01

>  <Synonyms> (696)
N/A

>  <Target> (696)
Chloride Channel

>  <Form> (696)
Free base

>  <CAS> (696)
552309-42-9

>  <URL> (696)
http://www.selleckchem.com/products/t16ainh-a01.html

$$$$

csChFnd80/09242413542D

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M  END
>  <Mol_ID> (697)
8754

>  <Formula> (697)
C13H8ClN3O2

>  <MolWeight> (697)
273.67452

>  <Cat> (697)
S1989

>  <Name> (697)
GABAA receptor agent 1

>  <Synonyms> (697)
N/A

>  <Target> (697)
GABA Receptor

>  <Form> (697)
Free base

>  <CAS> (697)
1571-87-5

>  <URL> (697)
http://www.selleckchem.com/products/gabaa-receptor-agent-1.html

$$$$

csChFnd80/09242413542D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (698)
8766

>  <Formula> (698)
C13H9BrN4O3

>  <MolWeight> (698)
349.13956

>  <Cat> (698)
S3191

>  <Name> (698)
Azumolene

>  <Synonyms> (698)
EU4093 free base

>  <Target> (698)
Calcium Channel

>  <Form> (698)
Free base

>  <CAS> (698)
64748-79-4

>  <URL> (698)
http://www.selleckchem.com/products/azumolene.html

$$$$

csChFnd80/09242413542D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (699)
8774

>  <Formula> (699)
C25H36Cl2N4O2

>  <MolWeight> (699)
495.48494

>  <Cat> (699)
S3520

>  <Name> (699)
AZ10606120 dihydrochloride

>  <Synonyms> (699)
AZ10606120 2HCl

>  <Target> (699)
P2 Receptor

>  <Form> (699)
Dihydrochloride

>  <CAS> (699)
607378-18-7

>  <URL> (699)
http://www.selleckchem.com/products/az10606120-dihydrochloride.html

$$$$

csChFnd80/09242413542D

 33 36  0  0  0  0  0  0  0  0999 V2000
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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
 12 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 11  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
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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  9 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (700)
8776

>  <Formula> (700)
C23H27FN6O3

>  <MolWeight> (700)
454.4972832

>  <Cat> (700)
S3523

>  <Name> (700)
AZD7507

>  <Target> (700)
CSF-1R

>  <Form> (700)
Free base

>  <CAS> (700)
1041852-85-0

>  <URL> (700)
http://www.selleckchem.com/products/azd7507.html

$$$$

csChFnd80/09242413542D

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  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 16  2  0  0  0  0
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  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
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 10 13  2  0  0  0  0
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 12 14  2  0  0  0  0
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 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (701)
8778

>  <Formula> (701)
C20H20N4O3

>  <MolWeight> (701)
364.3978

>  <Cat> (701)
S3585

>  <Name> (701)
Z433927330

>  <Synonyms> (701)
N/A

>  <Target> (701)
Aquaporin

>  <Form> (701)
Free base

>  <CAS> (701)
1005883-72-6

>  <URL> (701)
http://www.selleckchem.com/products/z433927330.html

$$$$

csChFnd80/09242413542D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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M  END
>  <Mol_ID> (702)
8785

>  <Formula> (702)
C15H10F6N2O3

>  <MolWeight> (702)
380.2419192

>  <Cat> (702)
S5773

>  <Name> (702)
NS1643

>  <Synonyms> (702)
N/A

>  <Target> (702)
Potassium Channel

>  <Form> (702)
Free base

>  <CAS> (702)
448895-37-2

>  <URL> (702)
http://www.selleckchem.com/products/ns1643.html

$$$$

csChFnd80/09242413542D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (703)
8804

>  <Formula> (703)
C20H23ClFNO

>  <MolWeight> (703)
347.8541232

>  <Cat> (703)
S6731

>  <Name> (703)
Eliprodil (SL-820715)

>  <Synonyms> (703)
N/A

>  <Target> (703)
NMDAR

>  <Form> (703)
Free base

>  <CAS> (703)
119431-25-3

>  <URL> (703)
http://www.selleckchem.com/products/eliprodil.html

$$$$

csChFnd80/09242413542D

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M  END
>  <Mol_ID> (704)
8844

>  <Formula> (704)
C26H34F3N7O4S

>  <MolWeight> (704)
597.6528696

>  <Cat> (704)
S8851

>  <Name> (704)
Elexacaftor (VX-445)

>  <Synonyms> (704)
N/A

>  <Target> (704)
CFTR

>  <Form> (704)
Free base

>  <CAS> (704)
2216712-66-0

>  <URL> (704)
http://www.selleckchem.com/products/elexacaftor.html

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csChFnd80/09242413542D

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 35  2  1  6  0  0  0
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 37  7  1  1  0  0  0
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M  END
>  <Mol_ID> (705)
8859

>  <Formula> (705)
C28H44N4O8

>  <MolWeight> (705)
564.67096

>  <Cat> (705)
S8939

>  <Name> (705)
Mizagliflozin (KWA 0711)

>  <Synonyms> (705)
N/A

>  <Target> (705)
SGLT

>  <Form> (705)
Free base

>  <CAS> (705)
666843-10-3

>  <URL> (705)
http://www.selleckchem.com/products/mizagliflozin.html

$$$$

csChFnd80/09242413542D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 19  4  1  0  0  0  0
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 20  9  1  0  0  0  0
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>  <Mol_ID> (706)
8896

>  <Formula> (706)
C15H11Cl2NOS

>  <MolWeight> (706)
324.22494

>  <Cat> (706)
E0002

>  <Name> (706)
CGP-37157

>  <Synonyms> (706)
N/A

>  <Target> (706)
NCX

>  <Form> (706)
Free base

>  <CAS> (706)
75450-34-9

>  <URL> (706)
http://www.selleckchem.com/products/cgp-37157.html

$$$$

csChFnd80/09242413542D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (707)
8898

>  <Formula> (707)
C16H23N5

>  <MolWeight> (707)
285.38732

>  <Cat> (707)
E0034

>  <Name> (707)
CyPPA

>  <Synonyms> (707)
N/A

>  <Target> (707)
Potassium Channel

>  <Form> (707)
Free base

>  <CAS> (707)
73029-73-9

>  <URL> (707)
http://www.selleckchem.com/products/cyppa.html

$$$$

csChFnd80/09242413542D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (708)
8918

>  <Formula> (708)
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>  <MolWeight> (708)
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>  <Cat> (708)
E0357

>  <Name> (708)
Eliapixant

>  <Synonyms> (708)
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>  <Target> (708)
P2 Receptor

>  <Form> (708)
Free base

>  <CAS> (708)
1948229-21-7

>  <URL> (708)
http://www.selleckchem.com/products/eliapixant.html

$$$$

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M  END
>  <Mol_ID> (709)
8919

>  <Formula> (709)
C16H9BrF6N6O

>  <MolWeight> (709)
495.1766792

>  <Cat> (709)
E0369

>  <Name> (709)
Endovion (NS 3728)

>  <Synonyms> (709)
SCO-101

>  <Target> (709)
VRAC

>  <Form> (709)
Free base

>  <CAS> (709)
265646-85-3

>  <URL> (709)
http://www.selleckchem.com/products/endovion-ns-3728.html

$$$$

csChFnd80/09242413542D

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M  END
>  <Mol_ID> (710)
8976

>  <Formula> (710)
C16H19ClN2O3S

>  <MolWeight> (710)
354.85166

>  <Cat> (710)
E2515

>  <Name> (710)
JT010

>  <Target> (710)
TRP Channel

>  <Form> (710)
Free base

>  <CAS> (710)
917562-33-5

>  <URL> (710)
http://www.selleckchem.com/products/jt010.html

$$$$

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M  END
>  <Mol_ID> (711)
9023

>  <Formula> (711)
C106H175N35O24S4

>  <MolWeight> (711)
2452.0038

>  <Cat> (711)
E0016

>  <Name> (711)
Tertiapin-Q

>  <Synonyms> (711)
TPNQ

>  <Target> (711)
Potassium Channel

>  <Form> (711)
Free base

>  <CAS> (711)
910044-56-3

>  <URL> (711)
http://www.selleckchem.com/products/tertiapin-q.html

$$$$

csChFnd80/09242413542D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.4000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (712)
9040

>  <Formula> (712)
C19H19FN4O2

>  <MolWeight> (712)
354.3781632

>  <Cat> (712)
S0164

>  <Name> (712)
AZD-7325

>  <Synonyms> (712)
N/A

>  <Target> (712)
GABA Receptor

>  <Form> (712)
Free base

>  <CAS> (712)
942437-37-8

>  <URL> (712)
http://www.selleckchem.com/products/azd-7325.html

$$$$

csChFnd80/09242413542D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5508    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9226    3.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001    1.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    6.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867    1.2123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    5.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    3.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    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 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  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
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (713)
9042

>  <Formula> (713)
C14H14FNO3

>  <MolWeight> (713)
263.2642632

>  <Cat> (713)
S0447

>  <Name> (713)
ASP7663

>  <Synonyms> (713)
N/A

>  <Target> (713)
Others

>  <Form> (713)
Free base

>  <CAS> (713)
1190217-35-6

>  <URL> (713)
http://www.selleckchem.com/products/asp7663.html

$$$$

csChFnd80/09242413542D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8498    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.4820   12.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200   10.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0895   11.4541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3429    9.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909   11.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    9.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277   10.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    8.8164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7026    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 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
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 33  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  2  0  0  0  0
 33 34  2  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 38  1  0  0  0  0
M  END
>  <Mol_ID> (714)
9049

>  <Formula> (714)
C22H16Cl3N7O6

>  <MolWeight> (714)
580.76474

>  <Cat> (714)
S2975

>  <Name> (714)
CarboxyaMidotriazole orotate

>  <Synonyms> (714)
L-651582 Orotate, CAI Orotate

>  <Target> (714)
Calcium Channel

>  <Form> (714)
Orotate

>  <CAS> (714)
187739-60-2

>  <URL> (714)
http://www.selleckchem.com/products/carboxyamidotriazole-orotate.html

$$$$

csChFnd80/09242413542D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.3000    3.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.6072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0725    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0725    3.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3881    3.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    5.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4605    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019    5.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2174    5.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2899    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6054    5.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0468    7.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6780    6.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1192    8.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    8.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  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
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  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
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (715)
9053

>  <Formula> (715)
C28H32N4O2S

>  <MolWeight> (715)
488.64428

>  <Cat> (715)
S8513

>  <Name> (715)
JNJ-47965567

>  <Target> (715)
P2 Receptor

>  <Form> (715)
Free base

>  <CAS> (715)
1428327-31-4

>  <URL> (715)
https://www.selleckchem.com/products/jnj-47965567.html

$$$$

csChFnd80/09242413542D

 22 22  0  0  0  0  0  0  0  0999 V2000
    9.6997    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0624    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    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 13  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  2  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (716)
9065

>  <Formula> (716)
C15H18BrN3O3

>  <MolWeight> (716)
368.22572

>  <Cat> (716)
E1247

>  <Name> (716)
SR95531

>  <Synonyms> (716)
Gabazine

>  <Target> (716)
GABA Receptor

>  <Form> (716)
Free base

>  <CAS> (716)
104104-50-9

>  <URL> (716)
https://www.selleckchem.com/products/sr95531.html

$$$$

csChFnd80/09242413542D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  5  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
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    0.0000    2.1001    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
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    8.4872    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    1.4000    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
 11 13  2  0  0  0  0
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M  END
>  <Mol_ID> (717)
9068

>  <Formula> (717)
C8H4N4O6

>  <MolWeight> (717)
252.14056

>  <Cat> (717)
E1259

>  <Name> (717)
DNQX

>  <Synonyms> (717)
FG 9041

>  <Target> (717)
Calcium Channel,GluR

>  <Form> (717)
Free base

>  <CAS> (717)
2379-57-9

>  <URL> (717)
https://www.selleckchem.com/products/dnqx.html

$$$$

csChFnd80/09242413542D

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M  END
>  <Mol_ID> (718)
9083

>  <Formula> (718)
C26H17ClF9N3O3

>  <MolWeight> (718)
625.8701088

>  <Cat> (718)
E2848

>  <Name> (718)
Afoxolaner

>  <Synonyms> (718)
NexGard

>  <Target> (718)
GABA Receptor

>  <Form> (718)
Free base

>  <CAS> (718)
1093861-60-9

>  <URL> (718)
https://www.selleckchem.com/products/afoxolaner.html

$$$$

csChFnd80/09242413542D

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M  END
>  <Mol_ID> (719)
9086

>  <Formula> (719)
C79H131N31O24S4

>  <MolWeight> (719)
2027.33874

>  <Cat> (719)
P1234

>  <Name> (719)
Apamin

>  <Target> (719)
Potassium Channel,TGF-beta/Smad

>  <Form> (719)
Free base

>  <CAS> (719)
24345-16-2

>  <URL> (719)
https://www.selleckchem.com/products/apamin.html

$$$$
N-[(4-Chlorophenyl)methyl]-1-[(3,5-dichlorophenyl)sulfonyl]-4-piperidinecarbo...
csChFnd80/09242413542D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.3348    4.6201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6695    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0034    6.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    9.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    4.6201    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (720)
9595

>  <Formula> (720)
C19H19Cl3N2O3S

>  <MolWeight> (720)
461.78976

>  <Cat> (720)
S0755

>  <Name> (720)
SLC13A5-IN-1

>  <Target> (720)
Sodium Channel

>  <Form> (720)
Free base

>  <CAS> (720)
2227548-95-8

>  <URL> (720)
https://www.selleckchem.com/products/slc13a5-in-1.html

$$$$
Trovafloxacin mesylate
csChFnd80/09242413542D

 37 40  0  0  0  0  0  0  0  0999 V2000
    2.3100   13.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30  8  1  1  0  0  0
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 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (721)
9639

>  <Formula> (721)
C21H19F3N4O6S

>  <MolWeight> (721)
512.4589696

>  <Cat> (721)
E2871

>  <Name> (721)
Trovafloxacin Mesylate

>  <Target> (721)
TRP Channel

>  <Form> (721)
Mesylate

>  <CAS> (721)
147059-75-4

>  <URL> (721)
https://www.selleckchem.com/products/trovafloxacin-mesylate.html

$$$$
N-[[4-(1,1-Dimethylethyl)phenyl]methyl]-N-methyl-L-leucyl-N-(1,1-dimethylethy...
csChFnd80/09242413542D

 44 46  0  0  1  0  0  0  0  0999 V2000
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    4.0012    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  1  1  1  0  0  0
  2  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
  4  7  2  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
  8 11  1  0  0  0  0
  8 12  1  6  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  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
 16 39  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
 21 32  1  0  0  0  0
 22 33  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
 23 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  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
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (722)
9654

>  <Formula> (722)
C38H53N3O3

>  <MolWeight> (722)
599.84572

>  <Cat> (722)
E1368

>  <Name> (722)
PD173212

>  <Synonyms> (722)
Compound 11

>  <Target> (722)
Calcium Channel

>  <Form> (722)
free base

>  <CAS> (722)
217171-01-2

>  <URL> (722)
https://www.selleckchem.com/products/pd173212.html

$$$$
(-)-2-Amino-5-phosphonovaleric acid
csChFnd80/09242413542D

 12 11  0  0  1  0  0  0  0  0999 V2000
    4.0012    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.9538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3348    1.3337    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    6.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    0.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    8.2638    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  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  2  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
  6 12  2  0  0  0  0
M  END
>  <Mol_ID> (723)
9680

>  <Formula> (723)
C5H12NO5P

>  <MolWeight> (723)
197.126241

>  <Cat> (723)
E1246

>  <Name> (723)
D-AP5

>  <Target> (723)
NMDAR

>  <Form> (723)
Free base

>  <CAS> (723)
79055-68-8

>  <URL> (723)
https://www.selleckchem.com/products/d-ap5.html

$$$$
2,6-Difluoro-N-[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-...
csChFnd80/09242413542D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.3347    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.5400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.5400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5425    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9160    6.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3527    7.9449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    2.6393    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0751    3.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8293    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1057    4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3357    5.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0740    5.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9792    6.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7003    3.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5107    6.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2320    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1370    4.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  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
  2 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 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> (724)
9770

>  <Formula> (724)
C18H12F5N3O2

>  <MolWeight> (724)
397.298796

>  <Cat> (724)
E2984

>  <Name> (724)
GSK-7975A

>  <Target> (724)
Calcium Channel

>  <Form> (724)
Free base

>  <CAS> (724)
1253186-56-9

>  <URL> (724)
https://www.selleckchem.com/products/gsk-7975a.html

$$$$
2-Amino-5-phosphonovaleric acid
csChFnd80/09242413542D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.0012    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.9538    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3348    1.3337    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    6.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    0.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    8.2638    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  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
>  <Mol_ID> (725)
9775

>  <Formula> (725)
C5H12NO5P

>  <MolWeight> (725)
197.126241

>  <Cat> (725)
E2979

>  <Name> (725)
DL-AP5 (2-APV) 

>  <Synonyms> (725)
DL-2-Amino-5-phosphonovaleric acid

>  <Target> (725)
NMDAR

>  <Form> (725)
Free base

>  <CAS> (725)
76326-31-3

>  <URL> (725)
https://www.selleckchem.com/products/dl-ap5-2-apv.html

$$$$
N-[2-(1,1-Dimethylethyl)-4-[1,1-di(methyl-d3)ethyl-2,2,2-d3]-5-hydroxyphenyl]...
csChFnd80/09242413542D

 38 40  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    5.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    6.5775    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.2829    6.9762    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.1940    5.8871    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3347    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0011    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6674    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.7464    1.6911    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.9211    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.4136    1.6911    0.0000 H   1  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 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  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
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  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
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  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
 28 29  2  0  0  0  0
M  ISO  1  30   2
M  ISO  1  31   2
M  ISO  1  32   2
M  ISO  1  33   2
M  ISO  1  34   2
M  ISO  1  35   2
M  ISO  1  36   2
M  ISO  1  37   2
M  ISO  1  38   2
M  END
>  <Mol_ID> (726)
9811

>  <Formula> (726)
C24H19D9N2O3

>  <MolWeight> (726)
401.546176002

>  <Cat> (726)
E1743

>  <Name> (726)
VX-561(CTP-656, Deutivacaftor)

>  <Synonyms> (726)
Ivacaftor-D9, CTP-656, Deutivacaftor

>  <Target> (726)
CFTR

>  <Form> (726)
Free base

>  <CAS> (726)
1413431-07-8

>  <URL> (726)
https://www.selleckchem.com/products/vx-561.html

$$$$
Fluspirilene
csChFnd80/09242413542D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.4954    2.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5131    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    9.2402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    5.2464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    3.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    4.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    2.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    6.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    6.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    7.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    7.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    9.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1816    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1816    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5152    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5152    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 24  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  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
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (727)
9884

>  <Formula> (727)
C29H31F2N3O

>  <MolWeight> (727)
475.5727464

>  <Cat> (727)
E1410

>  <Name> (727)
Fluspirilene

>  <Synonyms> (727)
R 6218, Redeptin

>  <Target> (727)
Calcium Channel

>  <Form> (727)
free base

>  <CAS> (727)
1841-19-6

>  <URL> (727)
https://www.selleckchem.com/products/fluspirilene.html

$$$$
N-[4-Bromo-2-(2H-tetrazol-5-yl)phenyl]-Nâ²-[3-(trifluoromethyl)phenyl]urea
csChFnd80/09242413542D

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    6.6685    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9899    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5670    2.5762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    3.1398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1070    5.2435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    1.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    1.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 21  1  0  0  0  0
  5 14  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
  6 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  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
 18 20  1  0  0  0  0
 19 20  2  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  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (728)
9908

>  <Formula> (728)
C15H10BrF3N6O

>  <MolWeight> (728)
427.1787096

>  <Cat> (728)
E0325

>  <Name> (728)
NS3623

>  <Target> (728)
Potassium Channel

>  <Form> (728)
free base

>  <CAS> (728)
343630-41-1

>  <URL> (728)
https://www.selleckchem.com/products/ns3623.html

$$$$
>  <Mol_ID> (729)
9935

>  <Cat> (729)
E2993

>  <Name> (729)
Ruthenium Red

>  <Synonyms> (729)
Ammoniated ruthenium oxychloride

>  <Target> (729)
Calcium Channel

>  <Form> (729)
Chloride salt

>  <CAS> (729)
11103-72-3

>  <URL> (729)
https://www.selleckchem.com/products/ruthenium-red.html

$$$$
