untitled.cdx
csChFnd80/12131911322D

 38 43  0  0  0  0  0  0  0  0999 V2000
    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
   12.1033    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 O   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
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   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
    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
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2329    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8406    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711    7.2295    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  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 11 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
 10 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
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 34  1  0  0  0  0
M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C27H32ClN5O5

>  <MolWeight> (1)
542.02648

>  <Cat> (1)
S1006

>  <Name> (1)
Saracatinib (AZD0530)

>  <Synonyms> (1)
N/A 

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

>  <Form> (1)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/12131911322D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.4614    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6739    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8863    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8863    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6739    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    2.2281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    6.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    8.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    5.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3027    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3027    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5110    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5110    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7234    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9358    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9358    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7234    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1441    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3523    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5647    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7772    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7772    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5647    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3523    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9854    2.7976    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
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C28H30N6OS

>  <MolWeight> (2)
498.6424

>  <Cat> (2)
S1064

>  <Name> (2)
Masitinib (AB1010)

>  <Synonyms> (2)
N/A 

>  <Target> (2)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (2)
Free Base

>  <CAS> (2)
790299-79-5

>  <URL> (2)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/12131911322D

 27 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 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
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    4.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660    1.7823    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    6.5178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    2.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647    2.6535    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0747    4.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6548    1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7294    2.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1605    4.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1740    5.2569    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
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 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
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3)
3

>  <Formula> (3)
C17H14ClF2N3O3S

>  <MolWeight> (3)
413.8261664

>  <Cat> (3)
S1152

>  <Name> (3)
PLX-4720

>  <Synonyms> (3)
N/A

>  <Target> (3)
Raf 

>  <Form> (3)
Free Base

>  <CAS> (3)
918505-84-7

>  <URL> (3)
http://www.selleckchem.com/products/PLX-4720.html

$$$$
Agomelatine.cdx
csChFnd80/12131911322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   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
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    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
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  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 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C15H17NO2

>  <MolWeight> (4)
243.30098

>  <Cat> (4)
S1243

>  <Name> (4)
Agomelatine

>  <Synonyms> (4)
Valdoxan, Melitor, Thymanax

>  <Target> (4)
5-HT Receptor

>  <Form> (4)
Free Base

>  <CAS> (4)
138112-76-2

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

$$$$
Ramelteon.cdx
csChFnd80/12131911322D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.0404    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    2.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6197    3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5261    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8907    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8242    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1889    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
 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
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C16H21NO2

>  <MolWeight> (5)
259.34344

>  <Cat> (5)
S1259

>  <Name> (5)
Ramelteon

>  <Synonyms> (5)
TAK-375

>  <Target> (5)
MT Receptor

>  <Form> (5)
Free Base

>  <CAS> (5)
196597-26-9

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

$$$$
s4261.cdx
csChFnd80/12131911322D

 26 30  0  0  0  0  0  0  0  0999 V2000
    2.2528    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    4.9000    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    5.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    5.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4365    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9229    7.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    7.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    4.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775    4.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    4.6057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  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  9  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  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 17  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C18H18ClMnN2O4

>  <MolWeight> (6)
416.737569

>  <Cat> (6)
S4261

>  <Name> (6)
EUK 134

>  <Synonyms> (6)
N/A

>  <Target> (6)
Beta Amyloid

>  <Form> (6)
Complex

>  <CAS> (6)
81065-76-1

>  <URL> (6)
http://www.selleckchem.com/products/euk-134.html

$$$$
Celecoxib.cdx
csChFnd80/12131911322D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.6789    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    4.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    6.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    6.8818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    6.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   10.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.2745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5203    6.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    8.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    5.4866    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
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  2  0  0  0  0
  7 26  2  0  0  0  0
M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C17H14F3N3O2S

>  <MolWeight> (7)
381.3721696

>  <Cat> (7)
S1261

>  <Name> (7)
Celecoxib

>  <Synonyms> (7)
Celebrex, Celebra 

>  <Target> (7)
COX

>  <Form> (7)
Free Base

>  <CAS> (7)
169590-42-5

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

$$$$
BMS-708163.cdx
csChFnd80/12131911322D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.0247    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    5.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    6.5761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0247    6.5761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2247    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    7.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    7.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6198    6.5761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    1.6834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8041    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9367    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    6.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.4688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.0688    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
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
  2 21  1  0  0  0  0
  7 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  7  2  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 10 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (8)
8

>  <Formula> (8)
C20H17ClF4N4O4S

>  <MolWeight> (8)
520.8849928

>  <Cat> (8)
S1262

>  <Name> (8)
BMS-708163 (Avagacestat)

>  <Synonyms> (8)
N/A 

>  <Target> (8)
Gamma-secretase

>  <Form> (8)
Free Base

>  <CAS> (8)
1146699-66-2

>  <URL> (8)
http://www.selleckchem.com/products/BMS-708163.html

$$$$
Amisulpride.cdx
csChFnd80/12131911322D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.5510    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    3.3296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2982    2.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    4.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    5.5371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    3.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363    7.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1290    4.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7315    2.4165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1266    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (9)
9

>  <Formula> (9)
C17H27N3O4S

>  <MolWeight> (9)
369.47898

>  <Cat> (9)
S1280

>  <Name> (9)
Amisulpride

>  <Synonyms> (9)
Solian

>  <Target> (9)
Dopamine Receptor

>  <Form> (9)
Free Base

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

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

$$$$
Asenapine maleate.cdx
csChFnd80/12131911322D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7046    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    5.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5726    5.8046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4858    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    8.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    9.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    8.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    6.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281    7.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678    8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665    9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    4.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    3.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    4.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    5.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    5.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1464    6.9252    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8129    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3880    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3880    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8129    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
  3 19  1  1  0  0  0
  4 20  1  6  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (10)
10

>  <Formula> (10)
C21H20ClNO5

>  <MolWeight> (10)
401.8402

>  <Cat> (10)
S1283

>  <Name> (10)
Asenapine maleate

>  <Synonyms> (10)
Saphris

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

>  <Form> (10)
Maleate

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

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

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/12131911322D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    7.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 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  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 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 15  1  0  0  0  0
M  END
>  <Mol_ID> (11)
11

>  <Formula> (11)
C21H24ClNO

>  <MolWeight> (11)
341.87436

>  <Cat> (11)
S1869

>  <Name> (11)
Dapoxetine hydrochloride (Priligy)

>  <Synonyms> (11)
Priligy, LY-210448 hydrochloride

>  <Target> (11)
5-HT Receptor

>  <Form> (11)
Hydrochloride

>  <CAS> (11)
129938-20-1

>  <URL> (11)
http://www.selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

$$$$
Nizatidine.cdx
csChFnd80/12131911322D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    4.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    5.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    6.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    6.7948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    9.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893    9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6893   10.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893   11.6446    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5893   11.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6893   12.8570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6893    8.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    1.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    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  1  1  0  0  0  0
  2  6  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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (12)
12

>  <Formula> (12)
C12H21N5O2S2

>  <MolWeight> (12)
331.45744

>  <Cat> (12)
S1890

>  <Name> (12)
Nizatidine

>  <Synonyms> (12)
Axid

>  <Target> (12)
Histamine Receptor

>  <Form> (12)
Free Base

>  <CAS> (12)
76963-41-2

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

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/12131911322D

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

>  <Formula> (13)
C17H21ClN2O2

>  <MolWeight> (13)
320.81384

>  <Cat> (13)
S1898

>  <Name> (13)
Tropisetron HCl

>  <Synonyms> (13)
Navoban

>  <Target> (13)
5-HT Receptor

>  <Form> (13)
Hydrochloride

>  <CAS> (13)
105826-92-4 

>  <URL> (13)
http://www.selleckchem.com/products/Tropisetron-hydrochloride.html

$$$$
HALDOL (haloperidol).cdx
csChFnd80/12131911322D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    1.3523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (14)
14

>  <Formula> (14)
C21H23ClFNO2

>  <MolWeight> (14)
375.8642232

>  <Cat> (14)
S1920

>  <Name> (14)
Haloperidol (Haldol)

>  <Synonyms> (14)
Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol, Einalon S

>  <Target> (14)
Dopamine Receptor

>  <Form> (14)
Free Base

>  <CAS> (14)
52-86-8

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

$$$$
Medetomidine hcl.cdx
csChFnd80/12131911322D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9215    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    4.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1318    1.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
 15  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C13H17ClN2

>  <MolWeight> (15)
236.74048

>  <Cat> (15)
S3060

>  <Name> (15)
Medetomidine HCl

>  <Synonyms> (15)
N/A

>  <Target> (15)
Adrenergic Receptor

>  <Form> (15)
HCl

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

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

$$$$
Prucalopride.cdx
csChFnd80/12131911322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4288    8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   11.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    6.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    8.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    6.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   12.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2306    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   10.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    9.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    0.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    0.7122    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  2  0  0  0  0
 10  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  7  2  0  0  0  0
 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21  9  1  0  0  0  0
  9 16  1  0  0  0  0
 20 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C18H26ClN3O3

>  <MolWeight> (16)
367.87034

>  <Cat> (16)
S2875

>  <Name> (16)
Prucalopride

>  <Synonyms> (16)
N/A

>  <Target> (16)
5-HT Receptor

>  <Form> (16)
Free Base

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

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

$$$$
1.cdx
csChFnd80/12131911322D

 28 31  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1387    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3244    9.0802    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
  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  6  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  1  0  0  0  0
 22 23  1  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 18  1  0  0  0  0
 20 27  1  0  0  0  0
 23 28  1  6  0  0  0
M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C18H16F2N4O2S

>  <MolWeight> (17)
390.4070464

>  <Cat> (17)
S2156

>  <Name> (17)
LY2886721

>  <Synonyms> (17)
N/A 

>  <Target> (17)
BACE

>  <Form> (17)
Free Base

>  <CAS> (17)
1262036-50-9

>  <URL> (17)
http://www.selleckchem.com/products/LY-2886721.html

$$$$
Doxazosin mesylate.cdx
csChFnd80/12131911322D

 38 41  0  0  0  0  0  0  0  0999 V2000
    4.8927    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    8.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    8.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    4.3742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.7991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.1660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    9.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   10.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    5.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1879    5.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806    6.7949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2806    4.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806    6.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806    8.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806    9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806    9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    8.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806   10.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806   11.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806   11.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806   10.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7130    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9254    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5005    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4130    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 27 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
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C24H29N5O8S

>  <MolWeight> (18)
547.58076

>  <Cat> (18)
S1324

>  <Name> (18)
Doxazosin mesylate

>  <Synonyms> (18)
Cardura, Carduran 

>  <Target> (18)
Adrenergic Receptor

>  <Form> (18)
Mesylate

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

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

$$$$
Etomidate.cdx
csChFnd80/12131911322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0189    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    1.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    3.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647    3.6032    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0912    4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4568    4.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0501    5.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C14H16N2O2

>  <MolWeight> (19)
244.28904

>  <Cat> (19)
S1329

>  <Name> (19)
Etomidate

>  <Synonyms> (19)
Amidate

>  <Target> (19)
GABA Receptor

>  <Form> (19)
Free Base

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

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

$$$$
Flumazenil.cdx
csChFnd80/12131911322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    1.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106    5.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    6.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    5.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    5.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7866    6.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032    4.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3927    4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1958    3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C15H14FN3O3

>  <MolWeight> (20)
303.2883632

>  <Cat> (20)
S1332

>  <Name> (20)
Flumazenil

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

>  <Target> (20)
GABA Receptor

>  <Form> (20)
Free Base

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

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/12131911322D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7951    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
    7.2578    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232    2.7708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C17H19ClF3NO

>  <MolWeight> (21)
345.7870696

>  <Cat> (21)
S1333

>  <Name> (21)
Fluoxetine  HCl

>  <Synonyms> (21)
Prozac, Sarafem

>  <Target> (21)
5-HT Receptor

>  <Form> (21)
Hydrochloride

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

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

$$$$
Mosapride citrate.cdx
csChFnd80/12131911322D

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413   10.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7488    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    4.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    3.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.9537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3416    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5499    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7581    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5499    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9252    3.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3416    3.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4958    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 10  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 31 41  2  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (22)
22

>  <Formula> (22)
C27H33ClFN3O10

>  <MolWeight> (22)
614.0164232

>  <Cat> (22)
S1385

>  <Name> (22)
Mosapride citrate

>  <Synonyms> (22)
TAK-370, AS-4370, Gasmot

>  <Target> (22)
5-HT Receptor

>  <Form> (22)
Citrate

>  <CAS> (22)
112885-42-4

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

$$$$
Naftopidil.cdx
csChFnd80/12131911322D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7470    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9324    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3275    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0275    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4275    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4275    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0275    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5227    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6227    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3227    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6227    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5251    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2227    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8893    3.0269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4893    3.0269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C24H30Cl2N2O3

>  <MolWeight> (23)
465.4126

>  <Cat> (23)
S1387

>  <Name> (23)
Naftopidil Dihydrochloride

>  <Synonyms> (23)
Flivas, KT-611, Avishot 

>  <Target> (23)
Adrenergic Receptor

>  <Form> (23)
Dihydrochloride

>  <CAS> (23)
57149-08-3

>  <URL> (23)
http://www.selleckchem.com/products/Naftopidil-Dihydrochloride.html

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/12131911322D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    3.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    5.0174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3258    4.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    6.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098    5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8888    5.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    7.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3731    7.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    5.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    2.1883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 13 20  2  0  0  0  0
  7 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (24)
24

>  <Formula> (24)
C18H20ClN3O

>  <MolWeight> (24)
329.8239

>  <Cat> (24)
S1390

>  <Name> (24)
Ondansetron hydrochloride (Zofran)

>  <Synonyms> (24)
Ondemet, Emeset, Emetron

>  <Target> (24)
5-HT Receptor

>  <Form> (24)
Hydrochloride

>  <CAS> (24)
99614-01-4

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

$$$$
Pizotifen malate.cdx
csChFnd80/12131911322D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0330    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    8.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    7.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    6.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    6.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    7.8884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    1.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    2.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177    4.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    4.6484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6466    3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C23H27NO5S

>  <MolWeight> (25)
429.52918

>  <Cat> (25)
S1394

>  <Name> (25)
Pizotifen malate

>  <Synonyms> (25)
BC-105

>  <Target> (25)
5-HT Receptor

>  <Form> (25)
Malate

>  <CAS> (25)
1201595

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

$$$$
Trilostane.cdx
csChFnd80/12131911322D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.4138    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8387    1.6899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8387    3.0899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6262    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    3.0899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0511    3.7899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4760    3.7899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4760    5.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2635    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8074    3.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6303    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8074    5.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2056    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    0.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    0.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    4.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2386    6.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218    2.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    2.3899    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  3  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  1  0  0  0
  3 22  1  0  0  0  0
  4 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 11 27  1  6  0  0  0
 10 28  1  6  0  0  0
M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C20H27NO3

>  <MolWeight> (26)
329.43328

>  <Cat> (26)
S1404

>  <Name> (26)
Trilostane

>  <Synonyms> (26)
Vetoryl

>  <Target> (26)
Dehydrogenase

>  <Form> (26)
Free Base

>  <CAS> (26)
13647-35-3

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

$$$$
Alfuzosin HCl.cdx
csChFnd80/12131911322D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4207    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.4472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.2545    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4786    1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0903    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4884    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9901    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9021    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 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
 16 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (27)
27

>  <Formula> (27)
C19H28ClN5O4

>  <MolWeight> (27)
425.90972

>  <Cat> (27)
S1409

>  <Name> (27)
Alfuzosin hydrochloride (Uroxatral)

>  <Synonyms> (27)
Uroxatral

>  <Target> (27)
Adrenergic Receptor

>  <Form> (27)
Hydrochloride

>  <CAS> (27)
81403-68-1

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

$$$$

csChFnd80/12131911322D

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

>  <Formula> (28)
C18H27N3O6S

>  <MolWeight> (28)
413.48848

>  <Cat> (28)
S1432

>  <Name> (28)
Sumatriptan succinate

>  <Synonyms> (28)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (28)
5-HT Receptor

>  <Form> (28)
Succinate

>  <CAS> (28)
103628-48-4

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

$$$$
Tianeptine sodium salt.cdx
csChFnd80/12131911322D

 30 31  0  0  0  0  0  0  0  0999 V2000
    7.8404   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    8.4457    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2998    8.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073   10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   11.2799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   11.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0885    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920    8.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034   10.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245   12.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   12.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6521   11.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   11.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279    8.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    7.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913    6.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    4.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    3.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    2.3091    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8964    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.4832    9.0707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  2  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <Mol_ID> (29)
29

>  <Formula> (29)
C21H24ClN2NaO4S

>  <MolWeight> (29)
458.93403

>  <Cat> (29)
S1436

>  <Name> (29)
Tianeptine sodium

>  <Synonyms> (29)
Stablon, Coaxil, Tatinol

>  <Target> (29)
5-HT Receptor

>  <Form> (29)
Sodium Salt

>  <CAS> (29)
30123-17-2

>  <URL> (29)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/12131911322D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4322    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (30)
30

>  <Formula> (30)
C17H28ClNO2

>  <MolWeight> (30)
313.86272

>  <Cat> (30)
S1441

>  <Name> (30)
Venlafaxine HCl

>  <Synonyms> (30)
Effexor, Efexor 

>  <Target> (30)
5-HT Receptor

>  <Form> (30)
Hydrochloride

>  <CAS> (30)
99300-78-4

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

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/12131911322D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    5.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2530    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    6.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    5.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    5.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    7.2015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534    7.9112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (31)
31

>  <Formula> (31)
C21H22Cl2N4OS

>  <MolWeight> (31)
449.39658

>  <Cat> (31)
S1444

>  <Name> (31)
Ziprasidone hydrochloride

>  <Synonyms> (31)
Geodon, Zeldox

>  <Target> (31)
5-HT Receptor,Dopamine Receptor

>  <Form> (31)
Hydrochloride

>  <CAS> (31)
122883-93-6

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

$$$$
sp600125.cdx
csChFnd80/12131911322D

 17 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C14H8N2O

>  <MolWeight> (32)
220.22612

>  <Cat> (32)
S1460

>  <Name> (32)
SP600125

>  <Synonyms> (32)
N/A

>  <Target> (32)
JNK

>  <Form> (32)
Free Base

>  <CAS> (32)
129-56-6

>  <URL> (32)
http://www.selleckchem.com/products/SP600125.html

$$$$
FCE28073.cdx
csChFnd80/12131911322D

 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
   12.1412    6.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5661    6.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    7.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    5.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6096    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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> (33)
33

>  <Formula> (33)
C18H23FN2O5S

>  <MolWeight> (33)
398.4490232

>  <Cat> (33)
S1472

>  <Name> (33)
Safinamide Mesylate (FCE28073)

>  <Synonyms> (33)
FCE-28073(R-isomer), PNU-151774E, NW-1015 

>  <Target> (33)
MAO

>  <Form> (33)
Mesylate

>  <CAS> (33)
202825-46-5

>  <URL> (33)
http://www.selleckchem.com/products/Safinamide-mesilate.html

$$$$
Iloperidone.cdx
csChFnd80/12131911322D

 31 34  0  0  0  0  0  0  0  0999 V2000
   11.8900    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1024    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3149    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3149    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1024   10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231   10.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231   11.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818   10.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    7.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    7.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    7.4797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    7.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    5.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    6.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.9516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (34)
34

>  <Formula> (34)
C24H27FN2O4

>  <MolWeight> (34)
426.4805832

>  <Cat> (34)
S1483

>  <Name> (34)
Iloperidone (Fanapt)

>  <Synonyms> (34)
Fanapta, Zomaril 

>  <Target> (34)
5-HT Receptor

>  <Form> (34)
Free Base

>  <CAS> (34)
133454-47-4

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

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/12131911322D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    2.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    5.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6064    5.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0391    7.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023    8.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    8.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002    6.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5334    9.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3197    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (35)
35

>  <Formula> (35)
C17H26ClN3O2S

>  <MolWeight> (35)
371.92524

>  <Cat> (35)
S1488

>  <Name> (35)
Naratriptan HCl

>  <Synonyms> (35)
Amerge, Naramig

>  <Target> (35)
5-HT Receptor

>  <Form> (35)
Hydrochloride

>  <CAS> (35)
143388-64-1

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

$$$$
Milnacipran hydrochloride.cdx
csChFnd80/12131911322D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8165    3.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1165    4.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    3.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    1.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    4.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    6.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    7.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    6.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    4.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    4.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2852    4.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
  2 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (36)
36

>  <Formula> (36)
C15H23ClN2O

>  <MolWeight> (36)
282.80892

>  <Cat> (36)
S3140

>  <Name> (36)
Milnacipran HCl

>  <Synonyms> (36)
N/A

>  <Target> (36)
5-HT Receptor

>  <Form> (36)
HCl

>  <CAS> (36)
101152-94-7

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

$$$$
Semagacestat.cdx
csChFnd80/12131911322D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  1  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
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791    1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791    0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2404    2.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5520    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7177    2.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3312    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    5.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832    6.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0024    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 19 10  1  1  0  0  0
 17 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 18  1  0  0  0  0
  2 25  1  6  0  0  0
  8 26  1  6  0  0  0
M  END
>  <Mol_ID> (37)
37

>  <Formula> (37)
C19H27N3O4

>  <MolWeight> (37)
361.43538

>  <Cat> (37)
S1594

>  <Name> (37)
Semagacestat (LY450139)

>  <Synonyms> (37)
LY-450139, LY450139

>  <Target> (37)
Gamma-secretase

>  <Form> (37)
Free Base

>  <CAS> (37)
425386-60-3

>  <URL> (37)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/12131911322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.2471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    5.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    5.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    2.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1169    2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438    2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    6.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4137    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9972    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (38)
38

>  <Formula> (38)
C22H25N5O2

>  <MolWeight> (38)
391.4662

>  <Cat> (38)
S1607

>  <Name> (38)
Rizatriptan Benzoate (Maxalt)

>  <Synonyms> (38)
MK-462, Maxalt

>  <Target> (38)
NULL

>  <Form> (38)
Benzoate

>  <CAS> (38)
145202-66-0

>  <URL> (38)
http://www.selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/12131911322D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (39)
39

>  <Formula> (39)
C29H35NO2

>  <MolWeight> (39)
429.5937

>  <Cat> (39)
S2606

>  <Name> (39)
Mifepristone (Mifeprex)

>  <Synonyms> (39)
RU-486, Mifegyne 

>  <Target> (39)
Estrogen/progestogen Receptor

>  <Form> (39)
Free Base

>  <CAS> (39)
84371-65-3

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

$$$$
Adenosine.cdx
csChFnd80/12131911322D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (40)
40

>  <Formula> (40)
C10H13N5O4

>  <MolWeight> (40)
267.24132

>  <Cat> (40)
S1647

>  <Name> (40)
Adenosine (Adenocard)

>  <Synonyms> (40)
Adenocard

>  <Target> (40)
Others

>  <Form> (40)
Free Base

>  <CAS> (40)
58-61-7

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

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/12131911322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2321    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3676    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (41)
41

>  <Formula> (41)
C16H21N3O2

>  <MolWeight> (41)
287.35684

>  <Cat> (41)
S1649

>  <Name> (41)
Zolmitriptan (Zomig)

>  <Synonyms> (41)
Zomig, Zomigon, AscoTopand, Zomigoro 

>  <Target> (41)
5-HT Receptor

>  <Form> (41)
Free Base

>  <CAS> (41)
139264-17-8

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

$$$$
Pregnenolone.cdx
csChFnd80/12131911322D

 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> (42)
42

>  <Formula> (42)
C21H32O2

>  <MolWeight> (42)
316.47758

>  <Cat> (42)
S1914

>  <Name> (42)
Pregnenolone

>  <Synonyms> (42)
N/A

>  <Target> (42)
Estrogen/progestogen Receptor

>  <Form> (42)
Free Base

>  <CAS> (42)
145-13-1

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

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/12131911322D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    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
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    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    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    5.4240    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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (43)
43

>  <Formula> (43)
C15H22O3

>  <MolWeight> (43)
250.33338

>  <Cat> (43)
S1729

>  <Name> (43)
Gemfibrozil (Lopid)

>  <Synonyms> (43)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (43)
PPAR

>  <Form> (43)
Free Base

>  <CAS> (43)
25812-30-0

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/12131911322D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    6.3279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 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
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  6  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  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  2  3  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (44)
44

>  <Formula> (44)
C50H46CaF2N2O8

>  <MolWeight> (44)
880.9836464

>  <Cat> (44)
S1759

>  <Name> (44)
Pitavastatin calcium (Livalo)

>  <Synonyms> (44)
Livalo

>  <Target> (44)
HMG-CoA Reductase

>  <Form> (44)
Calcium salt

>  <CAS> (44)
147526-32-7

>  <URL> (44)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/12131911322D

 62 67  0  0  0  0  0  0  0  0999 V2000
    9.8895    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9349    5.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    3.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    7.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   14.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   13.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   12.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   11.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   12.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   14.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   10.4018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    9.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    9.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   11.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   12.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    8.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    7.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    7.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997    8.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   11.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269    9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283   11.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271   12.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   12.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196   11.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208   12.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109   12.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3511   13.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470   13.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4872   14.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    5.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    4.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    5.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    1.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    3.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292    2.1701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271    3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246    3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109    3.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3511    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4872    5.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 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
 18 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
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 40  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 44  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (45)
45

>  <Formula> (45)
C46H54N6O8S2

>  <MolWeight> (45)
883.08636

>  <Cat> (45)
S1763

>  <Name> (45)
Quetiapine fumarate (Seroquel)

>  <Synonyms> (45)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR 

>  <Target> (45)
Dopamine Receptor

>  <Form> (45)
Fumarate

>  <CAS> (45)
111974-72-2

>  <URL> (45)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/12131911322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (46)
46

>  <Formula> (46)
C18H18ClNS

>  <MolWeight> (46)
315.86022

>  <Cat> (46)
S1771

>  <Name> (46)
Chlorprothixene

>  <Synonyms> (46)
Cloxan, Taractan, Truxal

>  <Target> (46)
Dopamine Receptor

>  <Form> (46)
Free Base

>  <CAS> (46)
113-59-7

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

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/12131911322D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C25H38O5

>  <MolWeight> (47)
418.56622

>  <Cat> (47)
S1792

>  <Name> (47)
Simvastatin (Zocor)

>  <Synonyms> (47)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (47)
HMG-CoA Reductase

>  <Form> (47)
Free Base

>  <CAS> (47)
79902-63-9

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

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/12131911322D

 25 26  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    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    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
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    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
  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  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  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (48)
48

>  <Formula> (48)
C20H21ClO4

>  <MolWeight> (48)
360.83134

>  <Cat> (48)
S1794

>  <Name> (48)
Fenofibrate (Tricor, Trilipix)

>  <Synonyms> (48)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide 

>  <Target> (48)
NULL

>  <Form> (48)
Free Base

>  <CAS> (48)
49562-28-9

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

$$$$
Nefiracetam.cdx
csChFnd80/12131911322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C14H18N2O2

>  <MolWeight> (49)
246.30492

>  <Cat> (49)
S1969

>  <Name> (49)
Nefiracetam (Translon)

>  <Synonyms> (49)
DM 9384, Translon, DZL-221

>  <Target> (49)
GABA Receptor

>  <Form> (49)
Free Base

>  <CAS> (49)
77191-36-7

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

$$$$
untitled.cdx
csChFnd80/12131911322D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   12.8252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   12.8252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4493    2.3900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4493    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4358    3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1774    3.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0454    1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583    2.4592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583    3.8580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0454    4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2324    5.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224    6.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  0  0  0  0
 23 11  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C29H41F2N5O

>  <MolWeight> (50)
513.6655464

>  <Cat> (50)
S2003

>  <Name> (50)
Maraviroc

>  <Synonyms> (50)
UK-427857, Celsentri 

>  <Target> (50)
CCR5 

>  <Form> (50)
Free Base

>  <CAS> (50)
376348-65-1

>  <URL> (50)
http://www.selleckchem.com/products/Maraviroc.html

$$$$
Synephrine.cdx
csChFnd80/12131911322D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (51)
51

>  <Formula> (51)
C9H13NO2

>  <MolWeight> (51)
167.20502

>  <Cat> (51)
S2362

>  <Name> (51)
Synephrine (Oxedrine)

>  <Synonyms> (51)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine 

>  <Target> (51)
Androgen Receptor

>  <Form> (51)
Free Base

>  <CAS> (51)
34520

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

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/12131911322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4388    4.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    5.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8776    6.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7429    3.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6797    4.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2470    6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5449    2.0726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4817    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491    4.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132    5.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529    2.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    0.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    1.4463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  1  0  0  0
 10 23  1  6  0  0  0
 15 24  1  6  0  0  0
 19 25  1  6  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (52)
52

>  <Formula> (52)
C21H27ClN2O3

>  <MolWeight> (52)
390.90368

>  <Cat> (52)
S2373

>  <Name> (52)
Yohimbine hydrochloride (Antagonil)

>  <Synonyms> (52)
Antagonil, Yohimbe, Aphrodine hydrochloride, Yohimbine monohydrochloride 

>  <Target> (52)
NULL

>  <Form> (52)
Hydrochloride

>  <CAS> (52)
65-19-0 

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

$$$$
Pramipexole.cdx
csChFnd80/12131911322D

 17 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    4.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    4.6910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (53)
53

>  <Formula> (53)
C10H21Cl2N3OS

>  <MolWeight> (53)
302.26424

>  <Cat> (53)
S2011

>  <Name> (53)
Pramipexole dihydrochloride monohydrate 

>  <Synonyms> (53)
Mirapex 

>  <Target> (53)
Dopamine Receptor

>  <Form> (53)
Dihydrochloride monohydrate

>  <CAS> (53)
191217-81-9

>  <URL> (53)
http://www.selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

$$$$
Naftopidil.cdx
csChFnd80/12131911322D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (54)
54

>  <Formula> (54)
C24H28N2O3

>  <MolWeight> (54)
392.49072

>  <Cat> (54)
S2126

>  <Name> (54)
Naftopidil (Flivas)

>  <Synonyms> (54)
KT-611, BM-15275 

>  <Target> (54)
Adrenergic Receptor

>  <Form> (54)
Free Base

>  <CAS> (54)
57149-07-2

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

$$$$
Roflumilast.cdx
csChFnd80/12131911322D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    0.7024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951    6.1100    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
  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
 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 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
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
>  <Mol_ID> (55)
55

>  <Formula> (55)
C17H14Cl2F2N2O3

>  <MolWeight> (55)
403.2074664

>  <Cat> (55)
S2131

>  <Name> (55)
Roflumilast (Daxas)

>  <Synonyms> (55)
Daxas

>  <Target> (55)
PDE

>  <Form> (55)
Free Base

>  <CAS> (55)
162401-32-3

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

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/12131911322D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.3000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.7745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0000    1.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    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
  3  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 11 12  1  0  0  0  0
  3 11  1  1  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (56)
56

>  <Formula> (56)
C17H22ClNO

>  <MolWeight> (56)
291.81568

>  <Cat> (56)
S3175

>  <Name> (56)
Atomoxetine HCl

>  <Synonyms> (56)
N/A 

>  <Target> (56)
5-HT Receptor

>  <Form> (56)
hydrochloride

>  <CAS> (56)
82248-59-7

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

$$$$
BRL54443.cdx
csChFnd80/12131911322D

 17 19  0  0  0  0  0  0  0  0999 V2000
    7.4394    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    2.1522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    5.7157    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
 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 15  1  0  0  0  0
 10 16  1  0  0  0  0
  3 13  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (57)
57

>  <Formula> (57)
C14H18N2O

>  <MolWeight> (57)
230.30552

>  <Cat> (57)
S2852

>  <Name> (57)
BRL 54443

>  <Synonyms> (57)
N/A 

>  <Target> (57)
5-HT Receptor

>  <Form> (57)
Free Base

>  <CAS> (57)
57477-39-1

>  <URL> (57)
http://www.selleckchem.com/products/brl-54443.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/12131911322D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.1550    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    1.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8696    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4972    0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    2.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    4.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    6.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    6.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4720    5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  7 17  2  0  0  0  0
  8 14  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 10 21  2  0  0  0  0
 11 18  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (58)
58

>  <Formula> (58)
C20H24ClN

>  <MolWeight> (58)
313.86426

>  <Cat> (58)
S3183

>  <Name> (58)
Amitriptyline HCl 

>  <Synonyms> (58)
N/A 

>  <Target> (58)
5-HT Receptor

>  <Form> (58)
hydrochloride

>  <CAS> (58)
549-18-8

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

$$$$
DAPT.cdx
csChFnd80/12131911322D

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    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    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3116    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2854    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
  3  8  1  0  0  0  0
  5  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  6  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
 18 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
 15 24  2  0  0  0  0
 21 25  1  0  0  0  0
 17 26  1  1  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
M  END
>  <Mol_ID> (59)
59

>  <Formula> (59)
C23H26F2N2O4

>  <MolWeight> (59)
432.4603464

>  <Cat> (59)
S2215

>  <Name> (59)
DAPT (GSI-IX)

>  <Synonyms> (59)
GSI-IX

>  <Target> (59)
Gamma-secretase, Beta Amyloid

>  <Form> (59)
Free Base

>  <CAS> (59)
208255-80-5

>  <URL> (59)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Andrographolide.cdx
csChFnd80/12131911322D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4772    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4772    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8441    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (60)
60

>  <Formula> (60)
C20H30O5

>  <MolWeight> (60)
350.4492

>  <Cat> (60)
S2261

>  <Name> (60)
Andrographolide

>  <Synonyms> (60)
N/A

>  <Target> (60)
NF-¦ÊB

>  <Form> (60)
Free Base

>  <CAS> (60)
5508-58-7

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

$$$$
Baicalin.cdx
csChFnd80/12131911322D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (61)
61

>  <Formula> (61)
C21H18O11

>  <MolWeight> (61)
446.36102

>  <Cat> (61)
S2269

>  <Name> (61)
Baicalin

>  <Synonyms> (61)
N/A

>  <Target> (61)
GABA Receptor

>  <Form> (61)
Free Base

>  <CAS> (61)
21967-41-9

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

$$$$
Glycyrrhizic acid.cdx
csChFnd80/12131911322D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    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
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  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
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (62)
62

>  <Formula> (62)
C42H62O16

>  <MolWeight> (62)
822.93208

>  <Cat> (62)
S2302

>  <Name> (62)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (62)
N/A

>  <Target> (62)
Others

>  <Form> (62)
Free Base

>  <CAS> (62)
1405-86-3

>  <URL> (62)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Rotundine.cdx
csChFnd80/12131911322D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
  9 27  1  6  0  0  0
M  END
>  <Mol_ID> (63)
63

>  <Formula> (63)
C21H25NO4

>  <MolWeight> (63)
355.4275

>  <Cat> (63)
S2437

>  <Name> (63)
Rotundine

>  <Synonyms> (63)
N/A 

>  <Target> (63)
Dopamine Receptor

>  <Form> (63)
Free Base

>  <CAS> (63)
483-14-7

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

$$$$
Paeonol.cdx
csChFnd80/12131911322D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (64)
64

>  <Formula> (64)
C9H10O3

>  <MolWeight> (64)
166.1739

>  <Cat> (64)
S2339

>  <Name> (64)
Paeonol (Peonol)

>  <Synonyms> (64)
Peonol

>  <Target> (64)
MAO

>  <Form> (64)
Free Base

>  <CAS> (64)
552-41-0 

>  <URL> (64)
http://www.selleckchem.com/products/Paeonol(Peonol).html

$$$$
Puerarin.cdx
csChFnd80/12131911322D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (65)
65

>  <Formula> (65)
C21H20O10

>  <MolWeight> (65)
432.3775

>  <Cat> (65)
S2346

>  <Name> (65)
Puerarin (Kakonein)

>  <Synonyms> (65)
NPI-31G 

>  <Target> (65)
5-HT Receptor

>  <Form> (65)
Free Base

>  <CAS> (65)
3681-99-0

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

$$$$
Dihydromyricetin.cdx
csChFnd80/12131911322D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (66)
66

>  <Formula> (66)
C15H12O8

>  <MolWeight> (66)
320.25098

>  <Cat> (66)
S2399

>  <Name> (66)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (66)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (66)
Others

>  <Form> (66)
Free Base

>  <CAS> (66)
27200-12-0

>  <URL> (66)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Amantadine HCl.cdx
csChFnd80/12131911322D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (67)
67

>  <Formula> (67)
C10H18ClN

>  <MolWeight> (67)
187.70962

>  <Cat> (67)
S2451

>  <Name> (67)
Amantadine hydrochloride (Symmetrel)

>  <Synonyms> (67)
Symmetrel

>  <Target> (67)
Dopamine Receptor

>  <Form> (67)
Hydrochloride

>  <CAS> (67)
665-66-7

>  <URL> (67)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Amfebutamone HCl.cdx
csChFnd80/12131911322D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (68)
68

>  <Formula> (68)
C13H19Cl2NO

>  <MolWeight> (68)
276.20206

>  <Cat> (68)
S2452

>  <Name> (68)
Amfebutamone (Bupropion) HCl

>  <Synonyms> (68)
Wellbutrin, Zyban, Budeprion

>  <Target> (68)
Dopamine Receptor

>  <Form> (68)
Hydrochloride

>  <CAS> (68)
31677-93-7

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

$$$$
Chlorpromazine HCl.cdx
csChFnd80/12131911322D

 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> (69)
69

>  <Formula> (69)
C17H20Cl2N2S

>  <MolWeight> (69)
355.3251

>  <Cat> (69)
S2456

>  <Name> (69)
Chlorpromazine HCl

>  <Synonyms> (69)
Sonazine

>  <Target> (69)
Dopamine Receptor, Potassium Channel

>  <Form> (69)
Hydrochloride

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

>  <URL> (69)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
Clonidine HCl.cdx
csChFnd80/12131911322D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (70)
70

>  <Formula> (70)
C9H10Cl3N3

>  <MolWeight> (70)
266.5548

>  <Cat> (70)
S2458

>  <Name> (70)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (70)
Catapres

>  <Target> (70)
Adrenergic Receptor

>  <Form> (70)
Hydrochloride

>  <CAS> (70)
4205-91-8

>  <URL> (70)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Clozapine.cdx
csChFnd80/12131911322D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.2701    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  9 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (71)
71

>  <Formula> (71)
C18H19ClN4

>  <MolWeight> (71)
326.82326

>  <Cat> (71)
S2459

>  <Name> (71)
Clozapine (Clozaril)

>  <Synonyms> (71)
Leponex, Fazaclo

>  <Target> (71)
5-HT Receptor

>  <Form> (71)
Free Base

>  <CAS> (71)
5786-21-0

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

$$$$
Domperidone.cdx
csChFnd80/12131911322D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7670    3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0037    5.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6343    5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8704    2.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (72)
72

>  <Formula> (72)
C22H24ClN5O2

>  <MolWeight> (72)
425.91126

>  <Cat> (72)
S2461

>  <Name> (72)
Domperidone (Motilium)

>  <Synonyms> (72)
Motilium, Motillium, Motinorm, Costi 

>  <Target> (72)
Dopamine Receptor

>  <Form> (72)
Free Base

>  <CAS> (72)
57808-66-9

>  <URL> (72)
http://www.selleckchem.com/products/Domperidone(Motilium).html

$$$$
LY 411575.cdx
csChFnd80/12131911322D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   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
    8.4660    3.4951    0.0000 C   0  0  2  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
   10.8825    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2474    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5852    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    6.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9861    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011    7.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3000    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115    2.8645    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
    4.8413    5.5879    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
  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
 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
 14 16  2  0  0  0  0
 17 15  1  6  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  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 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 21  1  0  0  0  0
 18 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 19  1  0  0  0  0
 13 34  1  6  0  0  0
  9 35  1  6  0  0  0
M  END
>  <Mol_ID> (73)
73

>  <Formula> (73)
C26H23F2N3O4

>  <MolWeight> (73)
479.4753264

>  <Cat> (73)
S2714

>  <Name> (73)
LY411575

>  <Synonyms> (73)
N/A 

>  <Target> (73)
Gamma-secretase

>  <Form> (73)
Free Base

>  <CAS> (73)
209984-57-6

>  <URL> (73)
http://www.selleckchem.com/products/ly-411575.html

$$$$
Olanzapine.cdx
csChFnd80/12131911322D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (74)
74

>  <Formula> (74)
C17H20N4S

>  <MolWeight> (74)
312.4325

>  <Cat> (74)
S2493

>  <Name> (74)
Olanzapine (Zyprexa)

>  <Synonyms> (74)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (74)
5-HT Receptor, Dopamine Receptor

>  <Form> (74)
Free Base

>  <CAS> (74)
132539-06-1

>  <URL> (74)
http://www.selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/12131911322D

 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> (75)
75

>  <Formula> (75)
C22H23N3O7S

>  <MolWeight> (75)
473.49892

>  <Cat> (75)
S2505

>  <Name> (75)
Rosiglitazone maleate

>  <Synonyms> (75)
N/A

>  <Target> (75)
PPAR

>  <Form> (75)
Maleate

>  <CAS> (75)
155141-29-0

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

$$$$
Sotalol HCl.cdx
csChFnd80/12131911322D

 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> (76)
76

>  <Formula> (76)
C12H21ClN2O3S

>  <MolWeight> (76)
308.82474

>  <Cat> (76)
S2509

>  <Name> (76)
Sotalol HCl

>  <Synonyms> (76)
Sotalex

>  <Target> (76)
Adrenergic Receptor

>  <Form> (76)
Hydrochloride

>  <CAS> (76)
959-24-0

>  <URL> (76)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/12131911322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (77)
77

>  <Formula> (77)
C20H24ClN

>  <MolWeight> (77)
313.86426

>  <Cat> (77)
S2517

>  <Name> (77)
Maprotiline hydrochloride

>  <Synonyms> (77)
Deprilept, Ludiomil, Psymion

>  <Target> (77)
Reuptake inhibitor

>  <Form> (77)
Hydrochloride

>  <CAS> (77)
10347-81-6

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

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/12131911322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    3.3104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (78)
78

>  <Formula> (78)
C14H15ClN2

>  <MolWeight> (78)
246.7353

>  <Cat> (78)
S2519

>  <Name> (78)
Naphazoline hydrochloride (Naphcon)

>  <Synonyms> (78)
Naphcon, Albalon

>  <Target> (78)
Adrenergic Receptor

>  <Form> (78)
Hydrochloride

>  <CAS> (78)
550-99-2

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

$$$$
Epinephrine bitartrate.cdx
csChFnd80/12131911322D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    5.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2484    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (79)
79

>  <Formula> (79)
C13H19NO9

>  <MolWeight> (79)
333.29126

>  <Cat> (79)
S2521

>  <Name> (79)
Epinephrine bitartrate (Adrenalinium)

>  <Synonyms> (79)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate 

>  <Target> (79)
Adrenergic Receptor

>  <Form> (79)
tartrate

>  <CAS> (79)
51-42-3

>  <URL> (79)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

$$$$
L-Adrenaline.cdx
csChFnd80/12131911322D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (80)
80

>  <Formula> (80)
C9H13NO3

>  <MolWeight> (80)
183.20442

>  <Cat> (80)
S2522

>  <Name> (80)
L-Adrenaline (Epinephrine)

>  <Synonyms> (80)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri 

>  <Target> (80)
Adrenergic Receptor

>  <Form> (80)
Free Base

>  <CAS> (80)
51-43-4

>  <URL> (80)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

$$$$
Dopamine hydrochloride.cdx
csChFnd80/12131911322D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (81)
81

>  <Formula> (81)
C8H12ClNO2

>  <MolWeight> (81)
189.63938

>  <Cat> (81)
S2529

>  <Name> (81)
Dopamine hydrochloride (Inotropin)

>  <Synonyms> (81)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin 

>  <Target> (81)
Dopamine Receptor

>  <Form> (81)
Hydrochloride 

>  <CAS> (81)
62-31-7

>  <URL> (81)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/12131911322D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (82)
82

>  <Formula> (82)
C17H22ClNO3

>  <MolWeight> (82)
323.81448

>  <Cat> (82)
S2533

>  <Name> (82)
Ritodrine hydrochloride (Yutopar)

>  <Synonyms> (82)
DU 21220; Miolene; NSC 291565

>  <Target> (82)
Adrenergic Receptor

>  <Form> (82)
Hydrochloride

>  <CAS> (82)
23239-51-2

>  <URL> (82)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/12131911322D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6481    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    3.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9358    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9480    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8564    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564    6.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    7.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728    6.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8309    3.8982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 10 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (83)
83

>  <Formula> (83)
C19H24Cl2N2

>  <MolWeight> (83)
351.31326

>  <Cat> (83)
S2541

>  <Name> (83)
Clomipramine hydrochloride (Anafranil)

>  <Synonyms> (83)
Anafranil

>  <Target> (83)
5-HT Receptor

>  <Form> (83)
Hydrochloride

>  <CAS> (83)
17321-77-6

>  <URL> (83)
http://www.selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/12131911322D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.4972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (84)
84

>  <Formula> (84)
C11H18ClNO3

>  <MolWeight> (84)
247.71852

>  <Cat> (84)
S2566

>  <Name> (84)
Isoprenaline hydrochloride

>  <Synonyms> (84)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747 

>  <Target> (84)
Adrenergic Receptor

>  <Form> (84)
Hydrochloride

>  <CAS> (84)
51-30-9

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

$$$$
Rosiglitazone.cdx
csChFnd80/12131911322D

 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
   14.4815    4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    6.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    1.6019    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
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (85)
85

>  <Formula> (85)
C18H19N3O3S

>  <MolWeight> (85)
357.42676

>  <Cat> (85)
S2556

>  <Name> (85)
Rosiglitazone (Avandia)

>  <Synonyms> (85)
Avandia, BRL-49653

>  <Target> (85)
PPAR

>  <Form> (85)
Free Base

>  <CAS> (85)
122320-73-4

>  <URL> (85)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
PNU-120596.cdx
csChFnd80/12131911322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2279    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0693    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0227    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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  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  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (86)
86

>  <Formula> (86)
C13H14ClN3O4

>  <MolWeight> (86)
311.72096

>  <Cat> (86)
S2629

>  <Name> (86)
PNU-120596

>  <Synonyms> (86)
N/A 

>  <Target> (86)
AChR

>  <Form> (86)
Free Base

>  <CAS> (86)
501925-31-1

>  <URL> (86)
http://www.selleckchem.com/products/pnu120596.html

$$$$
MK0752.cdx
csChFnd80/12131911322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.6553    8.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553    5.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553    5.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7553    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553    8.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    4.7051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7529    9.5465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7496    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660    4.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0453    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    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
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  9  1  0  0  0  0
  9 17  1  1  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
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 14 25  1  6  0  0  0
 25 26  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
M  END
>  <Mol_ID> (87)
87

>  <Formula> (87)
C21H21ClF2O4S

>  <MolWeight> (87)
442.9038464

>  <Cat> (87)
S2660

>  <Name> (87)
MK-0752

>  <Synonyms> (87)
N/A

>  <Target> (87)
Gamma-secretase

>  <Form> (87)
Free Base

>  <CAS> (87)
471905-41-6 

>  <URL> (87)
http://www.selleckchem.com/products/mk-0752.html

$$$$
Org 27569.cdx
csChFnd80/12131911322D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    0.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9802    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0802    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4802    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1802    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4802    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0802    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5753    3.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2753    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6753    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3753    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6753    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2753    5.0331    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
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 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
 21 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
M  END
>  <Mol_ID> (88)
88

>  <Formula> (88)
C24H28ClN3O

>  <MolWeight> (88)
409.95162

>  <Cat> (88)
S1534

>  <Name> (88)
Org 27569

>  <Synonyms> (88)
ab120342 

>  <Target> (88)
Cannabinoid Receptor

>  <Form> (88)
Free Base

>  <CAS> (88)
868273-06-7

>  <URL> (88)
http://www.selleckchem.com/products/Org-27569.html

$$$$
AM1241.cdx
csChFnd80/12131911322D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    8.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6521    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3521    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6521    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7497    1.2124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5875    8.8421    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2875    7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875    7.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    8.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875   10.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875   10.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9521    6.0580    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 15 20  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 24 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (89)
89

>  <Formula> (89)
C22H22IN3O3

>  <MolWeight> (89)
503.33285

>  <Cat> (89)
S1544

>  <Name> (89)
AM-1241

>  <Synonyms> (89)
AM1241

>  <Target> (89)
Cannabinoid Receptor

>  <Form> (89)
Free Base

>  <CAS> (89)
444912-48-5

>  <URL> (89)
http://www.selleckchem.com/products/AM-1241.html

$$$$
Ginkgolide A.cdx
csChFnd80/12131911322D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5544    2.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    4.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2229    4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7088    3.5918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8859    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    2.4591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8631    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    4.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5317    4.7244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2482    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664    4.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9572    6.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    6.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    5.8985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2891    8.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813    3.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792    6.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  6  0  0  0
 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  3 19  1  6  0  0  0
 10 20  1  6  0  0  0
 12 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 13  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (90)
90

>  <Formula> (90)
C20H24O9

>  <MolWeight> (90)
408.39916

>  <Cat> (90)
S2026

>  <Name> (90)
Ginkgolide A

>  <Synonyms> (90)
BN52020

>  <Target> (90)
GABA Receptor

>  <Form> (90)
Free Base

>  <CAS> (90)
15291-75-5

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

$$$$
Curcumin.cdx
csChFnd80/12131911322D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    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
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   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
   10.9204    4.2073    0.0000 O   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
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (91)
91

>  <Formula> (91)
C21H20O6

>  <MolWeight> (91)
368.3799

>  <Cat> (91)
S1848

>  <Name> (91)
Curcumin

>  <Synonyms> (91)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (91)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (91)
Free Base

>  <CAS> (91)
458-37-7

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

$$$$
BMY7378.cdx
csChFnd80/12131911322D

 30 31  0  0  0  0  0  0  0  0999 V2000
    9.9560    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9560    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1684    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1684    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5891    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7973    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5891    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8015    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0139    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0139    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8015    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5891    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2222    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4304    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6386    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8511    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0635    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0635    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8511    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6386    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3425    5.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2792    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5792    7.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2098    7.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4304    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8511    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9165    3.9893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5165    3.9893    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (92)
92

>  <Formula> (92)
C22H33Cl2N3O3

>  <MolWeight> (92)
458.42172

>  <Cat> (92)
S2691

>  <Name> (92)
BMY 7378 Dihydrochloride

>  <Synonyms> (92)
N/A

>  <Target> (92)
5-HT Receptor

>  <Form> (92)
Dihydrochloride

>  <CAS> (92)
21102-95-4

>  <URL> (92)
http://www.selleckchem.com/products/bmy-7378.html

$$$$
Ciprofibrate.cdx
csChFnd80/12131911322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.0082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2660    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  3  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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (93)
93

>  <Formula> (93)
C13H14Cl2O3

>  <MolWeight> (93)
289.15446

>  <Cat> (93)
S2665

>  <Name> (93)
Ciprofibrate

>  <Synonyms> (93)
N/A

>  <Target> (93)
PPAR

>  <Form> (93)
Free Base

>  <CAS> (93)
52214-84-3

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

$$$$
BRL15572.cdx
csChFnd80/12131911322D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 C   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
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  3  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
    7.2578    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    4.5451    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    4.5451    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
  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
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 10  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  8 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (94)
94

>  <Formula> (94)
C25H29Cl3N2O

>  <MolWeight> (94)
479.86956

>  <Cat> (94)
S2677

>  <Name> (94)
BRL-15572

>  <Synonyms> (94)
N/A

>  <Target> (94)
5-HT Receptor

>  <Form> (94)
Dihydrochloride

>  <CAS> (94)
193611-72-2

>  <URL> (94)
http://www.selleckchem.com/products/brl-15572.html

$$$$
YO 01027.cdx
csChFnd80/12131911322D

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   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
    8.4660    3.4951    0.0000 C   0  0  2  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
   10.8825    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2474    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5852    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    6.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9861    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011    7.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3000    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115    2.8645    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  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
 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
 14 16  2  0  0  0  0
 17 15  1  6  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  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 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 21  1  0  0  0  0
 18 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 19  1  0  0  0  0
 13 34  1  6  0  0  0
M  END
>  <Mol_ID> (95)
95

>  <Formula> (95)
C26H23F2N3O3

>  <MolWeight> (95)
463.4759264

>  <Cat> (95)
S2711

>  <Name> (95)
YO-01027 (Dibenzazepine)

>  <Synonyms> (95)
N/A

>  <Target> (95)
Gamma-secretase

>  <Form> (95)
Free Base

>  <CAS> (95)
209984-56-5

>  <URL> (95)
http://www.selleckchem.com/products/yo-01027.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/12131911322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (96)
96

>  <Formula> (96)
C24H26N2O4

>  <MolWeight> (96)
406.47424

>  <Cat> (96)
S1831

>  <Name> (96)
Carvedilol

>  <Synonyms> (96)
Coreg, Dilatrend

>  <Target> (96)
Adrenergic Receptor

>  <Form> (96)
Free Base

>  <CAS> (96)
72956-09-3

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

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/12131911322D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347    3.0188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (97)
97

>  <Formula> (97)
C9H14ClNO2

>  <MolWeight> (97)
203.66596

>  <Cat> (97)
S2569

>  <Name> (97)
Phenylephrine hydrochloride

>  <Synonyms> (97)
N/A

>  <Target> (97)
Adrenergic Receptor

>  <Form> (97)
Hydrochloride

>  <CAS> (97)
61-76-7

>  <URL> (97)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$

csChFnd80/12131911322D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.1306    3.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    4.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    3.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    5.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    6.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5703    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  2 10  2  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 17  1  0  0  0  0
 12 13  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (98)
98

>  <Formula> (98)
C16H25ClN2O

>  <MolWeight> (98)
296.8355

>  <Cat> (98)
S3189

>  <Name> (98)
Ropinirole HCl

>  <Synonyms> (98)
N/A 

>  <Target> (98)
Dopamine Receptor

>  <Form> (98)
HCl

>  <CAS> (98)
91374-20-8

>  <URL> (98)
http://www.selleckchem.com/products/ropinirole-hydrochloride.html

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/12131911322D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (99)
99

>  <Formula> (99)
C8H12ClNO2

>  <MolWeight> (99)
189.63938

>  <Cat> (99)
S3188

>  <Name> (99)
(+,-)-Octopamine HCl

>  <Synonyms> (99)
N/A 

>  <Target> (99)
Dopamine Receptor

>  <Form> (99)
HCl

>  <CAS> (99)
770-05-8

>  <URL> (99)
http://www.selleckchem.com/products/octopamine-hcl.html

$$$$
Pramipexole.cdx
csChFnd80/12131911322D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (100)
100

>  <Formula> (100)
C10H17N3S

>  <MolWeight> (100)
211.32708

>  <Cat> (100)
S2460

>  <Name> (100)
Pramipexole (Mirapex)

>  <Synonyms> (100)
Mirapexin, Sifrol

>  <Target> (100)
Dopamine Receptor

>  <Form> (100)
Free Base

>  <CAS> (100)
104632-26-0

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

$$$$
RS-127445.cdx
csChFnd80/12131911322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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
  6 11  1  0  0  0  0
  3 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 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
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (101)
101

>  <Formula> (101)
C17H16FN3

>  <MolWeight> (101)
281.3274432

>  <Cat> (101)
S2698

>  <Name> (101)
RS-127445

>  <Synonyms> (101)
N/A

>  <Target> (101)
5-HT Receptor

>  <Form> (101)
Free Base

>  <CAS> (101)
199864-87-3

>  <URL> (101)
http://www.selleckchem.com/products/rs-127445.html

$$$$
Formoterol fumarate.cdx
csChFnd80/12131911322D

 58 59  0  0  0  0  0  0  0  0999 V2000
   23.4623    5.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8829    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5076    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    4.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    7.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1256   11.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8245   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8353   10.1466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4374   10.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406   11.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6417   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406   13.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417   14.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   14.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449   13.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449   16.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471   13.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342    8.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417   10.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   12.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1256    2.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8245    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8353    1.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4374    1.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6417    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417    6.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438    6.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449    7.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471    5.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417    1.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    3.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 18 31  1  6  0  0  0
 21 32  1  1  0  0  0
 29 33  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
 50 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 51  1  0  0  0  0
 43 56  1  6  0  0  0
 46 57  1  1  0  0  0
 54 58  2  0  0  0  0
M  END
>  <Mol_ID> (102)
102

>  <Formula> (102)
C42H52N4O12

>  <MolWeight> (102)
804.88188

>  <Cat> (102)
S2020

>  <Name> (102)
Formoterol hemifumarate

>  <Synonyms> (102)
N/A

>  <Target> (102)
Adrenergic Receptor

>  <Form> (102)
Hemifumarate

>  <CAS> (102)
43229-80-7

>  <URL> (102)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/12131911322D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    2.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    7.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  5  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (103)
103

>  <Formula> (103)
C17H19N3

>  <MolWeight> (103)
265.35286

>  <Cat> (103)
S2016

>  <Name> (103)
Mirtazapine (Remeron, Avanza)

>  <Synonyms> (103)
N/A 

>  <Target> (103)
5-HT Receptor

>  <Form> (103)
Free Base

>  <CAS> (103)
85650-52-8 

>  <URL> (103)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/12131911322D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (104)
104

>  <Formula> (104)
C20H30ClN5O3

>  <MolWeight> (104)
423.9369

>  <Cat> (104)
S2025

>  <Name> (104)
Urapidil hydrochloride

>  <Synonyms> (104)
N/A

>  <Target> (104)
5-HT Receptor

>  <Form> (104)
Hydrochloride

>  <CAS> (104)
64887-14-5

>  <URL> (104)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

$$$$
Phentolamine mesilate.cdx
csChFnd80/12131911322D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0498    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    4.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8498    4.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    5.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    3.1792    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
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  5  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (105)
105

>  <Formula> (105)
C18H23N3O4S

>  <MolWeight> (105)
377.45792

>  <Cat> (105)
S2038

>  <Name> (105)
Phentolamine Mesylate 

>  <Synonyms> (105)
Regitine

>  <Target> (105)
adrenergic receptor

>  <Form> (105)
Mesylate 

>  <CAS> (105)
65-28-1

>  <URL> (105)
http://www.selleckchem.com/products/phentolamine-mesilate.html

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/12131911322D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9658    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478    5.1698    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
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 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 18  1  0  0  0  0
M  END
>  <Mol_ID> (106)
106

>  <Formula> (106)
C17H26ClNO4

>  <MolWeight> (106)
343.84564

>  <Cat> (106)
S2607

>  <Name> (106)
Buflomedil HCl

>  <Synonyms> (106)
N/A

>  <Target> (106)
Adrenergic Receptor

>  <Form> (106)
Hydrochloride

>  <CAS> (106)
35543-24-9

>  <URL> (106)
http://www.selleckchem.com/products/auflomedil-hcl.html

$$$$
Pioglitazone.cdx
csChFnd80/12131911322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.3259    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    2.8953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    2.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (107)
107

>  <Formula> (107)
C19H20N2O3S

>  <MolWeight> (107)
356.4387

>  <Cat> (107)
S2590

>  <Name> (107)
Pioglitazone (Actos)

>  <Synonyms> (107)
N/A 

>  <Target> (107)
PPAR

>  <Form> (107)
Free Base

>  <CAS> (107)
111025-46-8

>  <URL> (107)
http://www.selleckchem.com/products/pioglitazone-actos.html

$$$$
Idebenone.cdx
csChFnd80/12131911322D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   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
    3.6415    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7000    0.0000 O   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
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    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    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.9073    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  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (108)
108

>  <Formula> (108)
C19H30O5

>  <MolWeight> (108)
338.4385

>  <Cat> (108)
S2605

>  <Name> (108)
Idebenone

>  <Synonyms> (108)
N/A

>  <Target> (108)
ROS

>  <Form> (108)
Free Base

>  <CAS> (108)
58186-27-9

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

$$$$
Scopine.cdx
csChFnd80/12131911322D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8018    2.1613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4001    3.4272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6833    3.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1048    5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    3.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    4.7931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    1.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    4.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    6.4273    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
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  6  0  0  0
  2 11  1  6  0  0  0
  1 12  1  1  0  0  0
  8 13  1  6  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (109)
109

>  <Formula> (109)
C8H13NO2

>  <MolWeight> (109)
155.19432

>  <Cat> (109)
S2545

>  <Name> (109)
Scopine

>  <Synonyms> (109)
N/A

>  <Target> (109)
Adrenergic Receptor

>  <Form> (109)
Free Base

>  <CAS> (109)
498-45-3

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

$$$$
Memantine HCl.cdx
csChFnd80/12131911322D

 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> (110)
110

>  <Formula> (110)
C12H22ClN

>  <MolWeight> (110)
215.76278

>  <Cat> (110)
S2043

>  <Name> (110)
Memantine hydrochloride (Namenda)

>  <Synonyms> (110)
N/A 

>  <Target> (110)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (110)
Hydrochloride

>  <CAS> (110)
41100-52-1

>  <URL> (110)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
Metoprolol tartrate.cdx
csChFnd80/12131911322D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6903    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    6.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1152    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11 12  2  0  0  0  0
 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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C34H56N2O12

>  <MolWeight> (111)
684.81464

>  <Cat> (111)
S1856

>  <Name> (111)
Metoprolol tartrate

>  <Synonyms> (111)
N/A

>  <Target> (111)
Adrenergic Receptor

>  <Form> (111)
Tartrate

>  <CAS> (111)
392-17-7

>  <URL> (111)
http://www.selleckchem.com/products/metoprolol-tartrate.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/12131911322D

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4453    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4453    0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3288    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5371    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9371    3.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7288    0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0722    1.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
  9 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C12H19NO10

>  <MolWeight> (112)
337.27996

>  <Cat> (112)
S2615

>  <Name> (112)
Noradrenaline bitartrate monohydrate (Levoph

>  <Synonyms> (112)
N/A 

>  <Target> (112)
Adrenergic Receptor

>  <Form> (112)
bitartrate monohydrate

>  <CAS> (112)
108341-18-0

>  <URL> (112)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/12131911322D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (113)
113

>  <Formula> (113)
C19H21ClN2O3S

>  <MolWeight> (113)
392.89964

>  <Cat> (113)
S2046

>  <Name> (113)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (113)
N/A 

>  <Target> (113)
P450 (e.g. CYP17)

>  <Form> (113)
Hydrochloride

>  <CAS> (113)
112529-15-4

>  <URL> (113)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
GW842166x.cdx
csChFnd80/12131911322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    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
   14.5492    1.4000    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
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    2.9876    0.0000 F   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  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
 11 16  1  0  0  0  0
 10 13  1  0  0  0  0
  9 10  1  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  3 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 21 22  1  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C18H17Cl2F3N4O2

>  <MolWeight> (114)
449.2543896

>  <Cat> (114)
S2778

>  <Name> (114)
GW-842166X

>  <Synonyms> (114)
N/A

>  <Target> (114)
Cannabinoid Receptor

>  <Form> (114)
Free Base

>  <CAS> (114)
666260-75-9

>  <URL> (114)
http://www.selleckchem.com/products/gw-842166x.html

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/12131911322D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.3416    1.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2231    3.7941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5754    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7495    4.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9969    3.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702    2.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8960    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6486    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1711    4.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9693    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6762    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8504    6.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3176    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4917    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
  5 13  1  0  0  0  0
 15 16  1  0  0  0  0
  7 15  1  0  0  0  0
 17 18  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 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 27 28  1  0  0  0  0
 21 27  1  0  0  0  0
 18 19  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C20H24N4O4

>  <MolWeight> (115)
384.42896

>  <Cat> (115)
S2790

>  <Name> (115)
Istradefylline (KW-6002)

>  <Synonyms> (115)
N/A

>  <Target> (115)
Adenosine Receptor

>  <Form> (115)
Free Base

>  <CAS> (115)
155270-99-8

>  <URL> (115)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Rimonabant.cdx
csChFnd80/12131911322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4544    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    0.5069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    6.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    7.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    5.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    7.9832    0.0000 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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8  9  1  0  0  0  0
  4 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
  1 16  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
  5 24  1  0  0  0  0
M  END
>  <Mol_ID> (116)
116

>  <Formula> (116)
C22H21Cl3N4O

>  <MolWeight> (116)
463.78734

>  <Cat> (116)
S3021

>  <Name> (116)
Rimonabant (SR141716)

>  <Synonyms> (116)
N/A 

>  <Target> (116)
Cannabinoid Receptor 

>  <Form> (116)
Free Base

>  <CAS> (116)
168273-06-1

>  <URL> (116)
http://www.selleckchem.com/products/rimonabant-sr141716.html

$$$$
Lamotrigine.cdx
csChFnd80/12131911322D

 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> (117)
117

>  <Formula> (117)
C9H7Cl2N5

>  <MolWeight> (117)
256.09138

>  <Cat> (117)
S3024

>  <Name> (117)
Lamotrigine

>  <Synonyms> (117)
N/A 

>  <Target> (117)
Sodium Channel 

>  <Form> (117)
Free Base

>  <CAS> (117)
84057-84-1

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

$$$$
Synephrine hydrochloride.cdx
csChFnd80/12131911322D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4149    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8417    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
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
C9H14ClNO2

>  <MolWeight> (118)
203.66596

>  <Cat> (118)
S2438

>  <Name> (118)
Synephrine HCl

>  <Synonyms> (118)
N/A 

>  <Target> (118)
Adrenergic Receptor

>  <Form> (118)
Hydrochloride

>  <CAS> (118)
5985-28-4

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

$$$$
LY2811376.cdx
csChFnd80/12131911322D

 22 24  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 N   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 N   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
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 N   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 S   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
    6.9038    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    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 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
 10 14  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 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 11  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C15H14F2N4S

>  <MolWeight> (119)
320.3602664

>  <Cat> (119)
S1528

>  <Name> (119)
LY2811376

>  <Synonyms> (119)
LY 2811376 

>  <Target> (119)
5-alpha Reductase

>  <Form> (119)
Free Base

>  <CAS> (119)
1194044-20-6

>  <URL> (119)
http://www.selleckchem.com/products/LY2811376.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/12131911322D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7701    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    6.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138    3.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (120)
120

>  <Formula> (120)
C22H35NO8

>  <MolWeight> (120)
441.5152

>  <Cat> (120)
S1206

>  <Name> (120)
Bisoprolol fumarate

>  <Synonyms> (120)
EMD33512

>  <Target> (120)
Adrenergic Receptor

>  <Form> (120)
fumarate

>  <CAS> (120)
104344-23-2

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

$$$$
ADX47273.cdx
csChFnd80/12131911322D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    6.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127    9.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   11.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662   12.2849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C20H17F2N3O2

>  <MolWeight> (121)
369.3646864

>  <Cat> (121)
S2690

>  <Name> (121)
ADX-47273

>  <Synonyms> (121)
N/A 

>  <Target> (121)
GluR

>  <Form> (121)
Free Base

>  <CAS> (121)
851881-60-2

>  <URL> (121)
http://www.selleckchem.com/products/adx-47273.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/12131911322D

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C18H30ClNO3

>  <MolWeight> (122)
343.8887

>  <Cat> (122)
S1827

>  <Name> (122)
Betaxolol hydrochloride (Betoptic)

>  <Synonyms> (122)
Lokren ,Kerlone 

>  <Target> (122)
Adrenergic Receptor

>  <Form> (122)
Hydrochloride

>  <CAS> (122)
63659-19-8

>  <URL> (122)
http://www.selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Benztropine mesylate.cdx
csChFnd80/12131911322D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6309    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6309    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    6.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6283    5.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    5.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C22H29NO4S

>  <MolWeight> (123)
403.53496

>  <Cat> (123)
S3163

>  <Name> (123)
Benztropine mesylate

>  <Synonyms> (123)
N/A 

>  <Target> (123)
Histamine Receptor

>  <Form> (123)
Mesylate

>  <CAS> (123)
132-17-2

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

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/12131911322D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    7.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    5.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C22H27BrN2O2S

>  <MolWeight> (124)
463.43098

>  <Cat> (124)
S3180

>  <Name> (124)
Eletriptan HBr

>  <Synonyms> (124)
N/A 

>  <Target> (124)
5-HT Receptor

>  <Form> (124)
HBr

>  <CAS> (124)
177834-92-3

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

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/12131911322D

 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> (125)
125

>  <Formula> (125)
C21H26Cl2F3N3S

>  <MolWeight> (125)
480.4174496

>  <Cat> (125)
S3201

>  <Name> (125)
Trifluoperazine 2HCl

>  <Synonyms> (125)
 N/A 

>  <Target> (125)
Dopamine Receptor

>  <Form> (125)
Dihydrochlorid

>  <CAS> (125)
440-17-5

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

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/12131911322D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C9H12ClNO3

>  <MolWeight> (126)
217.64948

>  <Cat> (126)
S3185

>  <Name> (126)
Adrenalone HCl

>  <Synonyms> (126)
N/A 

>  <Target> (126)
Adrenergic Receptor

>  <Form> (126)
hydrochloride

>  <CAS> (126)
62-13-5

>  <URL> (126)
http://www.selleckchem.com/products/adrenalone-hcl.html

$$$$
Azacyclonol.cdx
csChFnd80/12131911322D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  7  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 15  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C18H21NO

>  <MolWeight> (127)
267.36544

>  <Cat> (127)
S3196

>  <Name> (127)
Azacyclonol

>  <Synonyms> (127)
N/A 

>  <Target> (127)
5-HT Receptor

>  <Form> (127)
Free Base

>  <CAS> (127)
115-46-8

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

$$$$
Triflusal.cdx
csChFnd80/12131911322D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (128)
128

>  <Formula> (128)
C10H7F3O4

>  <MolWeight> (128)
248.1553896

>  <Cat> (128)
S3200

>  <Name> (128)
Triflusal

>  <Synonyms> (128)
N/A 

>  <Target> (128)
COX

>  <Form> (128)
Free Base

>  <CAS> (128)
322-79-2

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

$$$$
Xylazine HCl.cdx
csChFnd80/12131911322D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C12H17ClN2S

>  <MolWeight> (129)
256.79478

>  <Cat> (129)
S2516

>  <Name> (129)
Xylazine HCl

>  <Synonyms> (129)
N/A 

>  <Target> (129)
Adrenergic Receptor

>  <Form> (129)
Hydrochloride

>  <CAS> (129)
23076-35-9

>  <URL> (129)
http://www.selleckchem.com/products/Xylazine(Rompun).html

$$$$
Moclobemide.cdx
csChFnd80/12131911322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    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
    0.7000    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
    2.8000    1.2124    0.0000 N   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
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    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  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 11 14  1  0  0  0  0
  9 10  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (130)
130

>  <Formula> (130)
C13H17ClN2O2

>  <MolWeight> (130)
268.73928

>  <Cat> (130)
S3212

>  <Name> (130)
Moclobemide (Ro 111163)

>  <Synonyms> (130)
N/A 

>  <Target> (130)
MAO

>  <Form> (130)
Free Base

>  <CAS> (130)
71320-77-9

>  <URL> (130)
http://www.selleckchem.com/products/moclobemide.html

$$$$
Tideglusib.cdx
csChFnd80/12131911322D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.0229    0.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1776    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3239    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.7353    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
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  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 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  2  0  0  0  0
 19 24  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Mol_ID> (131)
131

>  <Formula> (131)
C19H14N2O2S

>  <MolWeight> (131)
334.39166

>  <Cat> (131)
S2823

>  <Name> (131)
Tideglusib

>  <Synonyms> (131)
N/A 

>  <Target> (131)
GSK-3

>  <Form> (131)
Free Base

>  <CAS> (131)
865854-05-3 

>  <URL> (131)
http://www.selleckchem.com/products/tideglusib.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/12131911322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    0.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    5.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    6.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    4.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2453    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9543    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  2  0  0  0  0
 12 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
M  END
>  <Mol_ID> (132)
132

>  <Formula> (132)
C17H14O4S

>  <MolWeight> (132)
314.35566

>  <Cat> (132)
S3043

>  <Name> (132)
Rofecoxib (Vioxx)

>  <Synonyms> (132)
N/A 

>  <Target> (132)
COX

>  <Form> (132)
Free Base

>  <CAS> (132)
N/A 

>  <URL> (132)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

$$$$
BML-190.cdx
csChFnd80/12131911322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.0569    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    4.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566    4.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566    5.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    6.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815    5.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815    4.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857    1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    7.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815    8.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6671    1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0294    3.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3817    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3717    2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0093    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6570    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7240    2.7809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  8  1  0  0  0  0
  1  5  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  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
  9 17  1  0  0  0  0
 12 17  2  0  0  0  0
 10 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  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
 22 27  2  0  0  0  0
 21 28  2  0  0  0  0
 25 29  1  0  0  0  0
  9 21  1  0  0  0  0
  2 11  1  0  0  0  0
  1 30  2  0  0  0  0
M  END
>  <Mol_ID> (133)
133

>  <Formula> (133)
C23H23ClN2O4

>  <MolWeight> (133)
426.89272

>  <Cat> (133)
S2854

>  <Name> (133)
BML-190

>  <Synonyms> (133)
Indomethacin Morpholinylamide 

>  <Target> (133)
Cannabinoid Receptor

>  <Form> (133)
Free Base

>  <CAS> (133)
2854-32-2

>  <URL> (133)
http://www.selleckchem.com/products/bml-190.html

$$$$
Equol.cdx
csChFnd80/12131911322D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  1  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
    4.2000    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
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    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
   11.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (134)
134

>  <Formula> (134)
C15H14O3

>  <MolWeight> (134)
242.26986

>  <Cat> (134)
S2450

>  <Name> (134)
Equol

>  <Synonyms> (134)
N/A 

>  <Target> (134)
Estrogen/progestogen Receptor

>  <Form> (134)
Free Base

>  <CAS> (134)
531-95-3

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

$$$$
SB-269970 HCl.cdx
csChFnd80/12131911322D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.6000    8.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7015    7.6266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7544    8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    9.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    9.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944    3.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9986    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.8304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   10.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    2.0995    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 15 18  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (135)
135

>  <Formula> (135)
C18H29ClN2O3S

>  <MolWeight> (135)
388.95246

>  <Cat> (135)
S2849

>  <Name> (135)
SB-269970 HCl

>  <Synonyms> (135)
N/A 

>  <Target> (135)
5-HT Receptor

>  <Form> (135)
Hydrochloride

>  <CAS> (135)
261901-57-9

>  <URL> (135)
http://www.selleckchem.com/products/sb-269970-hcl.html

$$$$
AM251.cdx
csChFnd80/12131911322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4544    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    6.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    7.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    5.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    7.9832    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    0.5069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  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
  9 14  1  0  0  0  0
  8  9  1  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
  5 16  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 24 30  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (136)
136

>  <Formula> (136)
C22H21Cl2IN4O

>  <MolWeight> (136)
555.23881

>  <Cat> (136)
S2819

>  <Name> (136)
AM251

>  <Synonyms> (136)
N/A 

>  <Target> (136)
Cannabinoid Receptor

>  <Form> (136)
Free Base

>  <CAS> (136)
183232-66-8

>  <URL> (136)
http://www.selleckchem.com/products/am251.html

$$$$
T0070907.cdx
csChFnd80/12131911322D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    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    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  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
 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
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  6 16  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (137)
137

>  <Formula> (137)
C12H8ClN3O3

>  <MolWeight> (137)
277.66322

>  <Cat> (137)
S2871

>  <Name> (137)
T0070907

>  <Synonyms> (137)
N/A

>  <Target> (137)
PPAR

>  <Form> (137)
Free Base

>  <CAS> (137)
313516-66-4

>  <URL> (137)
http://www.selleckchem.com/products/t0070907.html

$$$$
VUF 10166.cdx
csChFnd80/12131911322D

 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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (138)
138

>  <Formula> (138)
C13H15ClN4

>  <MolWeight> (138)
262.738

>  <Cat> (138)
S2865

>  <Name> (138)
VUF 10166

>  <Synonyms> (138)
N/A

>  <Target> (138)
5-HT Receptor

>  <Form> (138)
Free Base

>  <CAS> (138)
155584-74-0

>  <URL> (138)
http://www.selleckchem.com/products/vuf-10166.html

$$$$
Epinephrine HCl.cdx
csChFnd80/12131911322D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  6  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C9H14ClNO3

>  <MolWeight> (139)
219.66536

>  <Cat> (139)
S3061

>  <Name> (139)
Epinephrine HCl (Adrenaline)

>  <Synonyms> (139)
N/A

>  <Target> (139)
Adrenergic Receptor

>  <Form> (139)
HCl 

>  <CAS> (139)
55-31-2

>  <URL> (139)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

$$$$
Dexmedetomidine.cdx
csChFnd80/12131911322D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.3976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C13H16N2

>  <MolWeight> (140)
200.27954

>  <Cat> (140)
S3075

>  <Name> (140)
Dexmedetomidine

>  <Synonyms> (140)
N/A

>  <Target> (140)
Adrenergic Receptor

>  <Form> (140)
Free Base

>  <CAS> (140)
113775-47-6

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

$$$$
Schisandrin B.cdx
csChFnd80/12131911322D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (141)
141

>  <Formula> (141)
C23H28O6

>  <MolWeight> (141)
400.46482

>  <Cat> (141)
S3600

>  <Name> (141)
Schisandrin B

>  <Synonyms> (141)
N/A

>  <Target> (141)
Others

>  <Form> (141)
Free Base

>  <CAS> (141)
61281-37-6

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

$$$$
Indacaterol Maleate.cdx
csChFnd80/12131911322D

 37 39  0  0  0  0  0  0  0  0999 V2000
   12.4779    6.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    7.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    6.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    8.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9028    5.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    2.3090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8406    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    0.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    2.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    4.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5371    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5329    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
  6 13  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (142)
142

>  <Formula> (142)
C28H32N2O7

>  <MolWeight> (142)
508.56288

>  <Cat> (142)
S3083

>  <Name> (142)
Indacaterol Maleate

>  <Synonyms> (142)
N/A

>  <Target> (142)
Adrenergic Receptor

>  <Form> (142)
Maleate

>  <CAS> (142)
753498-25-8

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

$$$$
SB 271046.cdx
csChFnd80/12131911322D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6523    5.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    6.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    7.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8057    6.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    4.8633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    7.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    6.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    4.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2055    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2055    4.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2055    7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416    8.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7055    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4055    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7055    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8055    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5055    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9055    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6055    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9055    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5055    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4055    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7055    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2916    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
  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  2  0  0  0  0
 10 13  1  0  0  0  0
  4 10  1  0  0  0  0
  3 14  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 17 21  1  0  0  0  0
 27 28  1  0  0  0  0
 18 27  1  0  0  0  0
 13 15  1  0  0  0  0
  7 29  1  0  0  0  0
M  END
>  <Mol_ID> (143)
143

>  <Formula> (143)
C20H22ClN3O3S2

>  <MolWeight> (143)
451.98998

>  <Cat> (143)
S2856

>  <Name> (143)
SB 271046

>  <Synonyms> (143)
N/A

>  <Target> (143)
5-HT Receptor

>  <Form> (143)
Free Base

>  <CAS> (143)
209481-20-9

>  <URL> (143)
http://www.selleckchem.com/products/sb-271046.html

$$$$
SB 742457.cdx
csChFnd80/12131911322D

 25 28  0  0  0  0  0  0  0  0999 V2000
    8.4706    7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6783    7.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6646    9.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    9.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    9.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    7.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    6.9857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    6.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333    8.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    5.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    6.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    4.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    6.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    4.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    4.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    4.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    6.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.7985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
 18  8  1  0  0  0  0
  8 19  2  0  0  0  0
 11 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (144)
144

>  <Formula> (144)
C19H19N3O2S

>  <MolWeight> (144)
353.43806

>  <Cat> (144)
S2894

>  <Name> (144)
SB-742457

>  <Synonyms> (144)
GSK-742457

>  <Target> (144)
5-HT Receptor

>  <Form> (144)
Free Base

>  <CAS> (144)
607742-69-8

>  <URL> (144)
http://www.selleckchem.com/products/sb-742457.html

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/12131911322D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (145)
145

>  <Formula> (145)
C23H27Cl2N3O2

>  <MolWeight> (145)
448.38538

>  <Cat> (145)
S1975

>  <Name> (145)
Aripiprazole (Abilify)

>  <Synonyms> (145)
N/A

>  <Target> (145)
5-HT Receptor

>  <Form> (145)
Free Base

>  <CAS> (145)
129722-12-9

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

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/12131911322D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654    1.7378    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
  3 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (146)
146

>  <Formula> (146)
C18H20ClNOS

>  <MolWeight> (146)
333.8755

>  <Cat> (146)
S2084

>  <Name> (146)
Duloxetine HCl (Cymbalta)

>  <Synonyms> (146)
N/A

>  <Target> (146)
5-HT Receptor

>  <Form> (146)
HCl

>  <CAS> (146)
136434-34-9

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

$$$$
Almotriptan malate.cdx
csChFnd80/12131911322D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.5014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    2.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0279    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    6.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3261    5.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6907    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5841    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5841    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3759    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2130    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (147)
147

>  <Formula> (147)
C21H31N3O7S

>  <MolWeight> (147)
469.55174

>  <Cat> (147)
S2096

>  <Name> (147)
Almotriptan malate (Axert)

>  <Synonyms> (147)
N/A

>  <Target> (147)
5-HT Receptor

>  <Form> (147)
Malate

>  <CAS> (147)
181183-52-8

>  <URL> (147)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/12131911322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (148)
148

>  <Formula> (148)
C19H21ClFNO3

>  <MolWeight> (148)
365.8263432

>  <Cat> (148)
S3005

>  <Name> (148)
Paroxetine HCl

>  <Synonyms> (148)
N/A

>  <Target> (148)
5-HT Receptor

>  <Form> (148)
Hydrochloride

>  <CAS> (148)
78246-49-8

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

$$$$
Terazosin hydrochloride.cdx
csChFnd80/12131911322D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7083    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9165    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7083    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060    1.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (149)
149

>  <Formula> (149)
C19H30ClN5O6

>  <MolWeight> (149)
459.9244

>  <Cat> (149)
S2059

>  <Name> (149)
Terazosin HCl Dihydrate

>  <Synonyms> (149)
N/A

>  <Target> (149)
Adrenergic Receptor

>  <Form> (149)
HCl & Dihydrate

>  <CAS> (149)
70024-40-7

>  <URL> (149)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/12131911322D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   14.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   13.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   11.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243   10.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   11.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    9.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    7.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    6.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    7.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    5.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611    5.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   10.8850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (150)
150

>  <Formula> (150)
C27H37ClN2O5

>  <MolWeight> (150)
505.04608

>  <Cat> (150)
S2086

>  <Name> (150)
Ivabradine HCl (Procoralan)

>  <Synonyms> (150)
N/A

>  <Target> (150)
Adrenergic Receptor

>  <Form> (150)
HCl

>  <CAS> (150)
148849-67-6

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

$$$$
Betaxolol.cdx
csChFnd80/12131911322D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (151)
151

>  <Formula> (151)
C18H29NO3

>  <MolWeight> (151)
307.42776

>  <Cat> (151)
S2091

>  <Name> (151)
Betaxolol (Betoptic)

>  <Synonyms> (151)
N/A

>  <Target> (151)
Adrenergic Receptor

>  <Form> (151)
Free Base

>  <CAS> (151)
659-18-7

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

$$$$
Detomidine hydrochloride.cdx
csChFnd80/12131911322D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    1.7792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
M  END
>  <Mol_ID> (152)
152

>  <Formula> (152)
C12H15ClN2

>  <MolWeight> (152)
222.7139

>  <Cat> (152)
S2092

>  <Name> (152)
Detomidine HCl

>  <Synonyms> (152)
N/A

>  <Target> (152)
Adrenergic Receptor

>  <Form> (152)
HCl

>  <CAS> (152)
90038-01-0

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

$$$$
Cisatracurium besylate.cdx
csChFnd80/12131911322D

 87 92  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.9896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580   10.6896    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    6.0580   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    9.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8096   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8096   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5971    9.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3847   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3847   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5971   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1722    9.9896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9598   10.6896    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
   22.9598   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1722   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1722    8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3847    7.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5971    8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8096    7.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8096    6.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5971    5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3847    6.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0178   12.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0178    9.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0178    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0178   14.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0178    5.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5971    4.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0178    4.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3847    3.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7516    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5434   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3351    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1269   10.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5975    9.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3351    8.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9187    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7104   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165    5.5951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.7116    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9214    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3749    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3749    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5873    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7998    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7998    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5873    2.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5873    4.3410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5873    5.7410    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.9825    4.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1922    4.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
  8 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
  8 30  1  1  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 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
 38 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 39  1  0  0  0  0
 41 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 35 52  1  0  0  0  0
 36 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
 49 56  1  0  0  0  0
 50 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 42 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 42 64  1  6  0  0  0
 62 65  2  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 34 67  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 68  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
 74 77  2  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 83 78  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  2  0  0  0  0
 84 87  2  0  0  0  0
M  END
>  <Mol_ID> (153)
153

>  <Formula> (153)
C65H82N2O18S2

>  <MolWeight> (153)
1243.47918

>  <Cat> (153)
S2113

>  <Name> (153)
Cisatracurium besylate (Nimbex)

>  <Synonyms> (153)
N/A

>  <Target> (153)
Adrenergic Receptor

>  <Form> (153)
Besylate

>  <CAS> (153)
96946-42-8

>  <URL> (153)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
Levosulpiride.cdx
csChFnd80/12131911322D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.1827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4405    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7195    2.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562    3.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562    4.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0095    0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364    0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.2879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    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
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (154)
154

>  <Formula> (154)
C15H23N3O4S

>  <MolWeight> (154)
341.42582

>  <Cat> (154)
S2104

>  <Name> (154)
Levosulpiride (Levogastrol)

>  <Synonyms> (154)
N/A

>  <Target> (154)
Dopamine Receptor   

>  <Form> (154)
Free Base

>  <CAS> (154)
23672-07-3

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

$$$$
GW9662.cdx
csChFnd80/12131911322D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.1958    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    1.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    3.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8301    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7020    1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    6.0399    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3915    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7915    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4808    1.2308    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  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (155)
155

>  <Formula> (155)
C13H9ClN2O3

>  <MolWeight> (155)
276.67516

>  <Cat> (155)
S2915

>  <Name> (155)
GW9662

>  <Synonyms> (155)
N/A

>  <Target> (155)
PPAR

>  <Form> (155)
Free Base

>  <CAS> (155)
22978-25-2

>  <URL> (155)
http://www.selleckchem.com/products/gw9662.html

$$$$
Felbamate.cdx
csChFnd80/12131911322D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3098    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (156)
156

>  <Formula> (156)
C11H14N2O4

>  <MolWeight> (156)
238.23986

>  <Cat> (156)
S1330

>  <Name> (156)
Felbamate

>  <Synonyms> (156)
Felbatol

>  <Target> (156)
NMDAR

>  <Form> (156)
Free Base

>  <CAS> (156)
25451-15-4

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

$$$$
Fluvoxamine maleate.cdx
csChFnd80/12131911322D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    4.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    3.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.7046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6612    5.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0135    5.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    6.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    7.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    7.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2888    8.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    7.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    6.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558    6.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3457    7.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    4.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    6.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0846    4.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0804    3.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (157)
157

>  <Formula> (157)
C19H25F3N2O6

>  <MolWeight> (157)
434.4068096

>  <Cat> (157)
S1336

>  <Name> (157)
Fluvoxamine maleate

>  <Synonyms> (157)
Luvox

>  <Target> (157)
5-HT Receptor

>  <Form> (157)
Maleate

>  <CAS> (157)
61718-82-9

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

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/12131911322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    4.6342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (158)
158

>  <Formula> (158)
C9H9Cl2N5S

>  <MolWeight> (158)
290.17226

>  <Cat> (158)
S1437

>  <Name> (158)
Tizanidine HCl

>  <Synonyms> (158)
Zanaflex, Sirdalud

>  <Target> (158)
Adrenergic Receptor

>  <Form> (158)
Hydrochloride

>  <CAS> (158)
64461-82-1

>  <URL> (158)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/12131911322D

 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
    2.4249    2.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2578    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   14.4815    6.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    7.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    3.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  3  1  0  0  0  0
  3  4  2  0  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
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (159)
159

>  <Formula> (159)
C18H20ClN3O3S

>  <MolWeight> (159)
393.8877

>  <Cat> (159)
S2075

>  <Name> (159)
Rosiglitazone HCl

>  <Synonyms> (159)
N/A

>  <Target> (159)
PPAR

>  <Form> (159)
HCl

>  <CAS> (159)
302543-62-0

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

$$$$
Atorvastatin calcium.cdx
csChFnd80/12131911322D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7048   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3506    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5881    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4692    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7762    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4662    8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7299    9.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    4.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2902    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1068    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9503    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7546    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3922    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3822    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7344    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0968    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0511    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2985    3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3718    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1976    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4726    2.3133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6012   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4701   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8651   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9961   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    9.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    4.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4588    3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    2.3133    0.0000 F   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  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
  7 12  1  6  0  0  0
  5 13  1  6  0  0  0
  2 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  2  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 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  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
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 30 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 30  1  0  0  0  0
 31 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 31  1  0  0  0  0
 39 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 48 53  1  6  0  0  0
 46 54  1  6  0  0  0
 43 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 43  1  0  0  0  0
 55 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 56 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 65  1  0  0  0  0
 57 71  1  0  0  0  0
 58 72  1  0  0  0  0
 71 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 71  1  0  0  0  0
 72 78  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 72  1  0  0  0  0
 80 83  1  0  0  0  0
M  END
>  <Mol_ID> (160)
160

>  <Formula> (160)
C66H68CaF2N4O10

>  <MolWeight> (160)
1155.3417264

>  <Cat> (160)
S2077

>  <Name> (160)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (160)
N/A

>  <Target> (160)
HMG-CoA Reductase

>  <Form> (160)
Calcium 

>  <CAS> (160)
134523-03-8

>  <URL> (160)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Rivastigmine tartrate.cdx
csChFnd80/12131911322D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.8244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7079    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1883    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8299    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0423    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2547    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0423    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8299    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (161)
161

>  <Formula> (161)
C18H28N2O8

>  <MolWeight> (161)
400.42352

>  <Cat> (161)
S2087

>  <Name> (161)
Rivastigmine tartrate (Exelon)

>  <Synonyms> (161)
N/A

>  <Target> (161)
AChR

>  <Form> (161)
Tartrate

>  <CAS> (161)
129101-54-8

>  <URL> (161)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/12131911322D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (162)
162

>  <Formula> (162)
C13H17ClN2

>  <MolWeight> (162)
236.74048

>  <Cat> (162)
S2090

>  <Name> (162)
Dexmedetomidine HCl (Precedex)

>  <Synonyms> (162)
N/A

>  <Target> (162)
Androgen Receptor

>  <Form> (162)
HCl

>  <CAS> (162)
145108-58-3

>  <URL> (162)
http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Bexarotene.cdx
csChFnd80/12131911322D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (163)
163

>  <Formula> (163)
C24H28O2

>  <MolWeight> (163)
348.47792

>  <Cat> (163)
S2098

>  <Name> (163)
Bexarotene

>  <Synonyms> (163)
N/A

>  <Target> (163)
Retinoid Receptor

>  <Form> (163)
Free Base

>  <CAS> (163)
153559-49-0

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

$$$$
Rasagiline mesylate.cdx
csChFnd80/12131911322D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    1.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (164)
164

>  <Formula> (164)
C13H17NO3S

>  <MolWeight> (164)
267.34398

>  <Cat> (164)
S2102

>  <Name> (164)
Rasagiline mesylate

>  <Synonyms> (164)
N/A

>  <Target> (164)
MAO

>  <Form> (164)
Mesylate

>  <CAS> (164)
161735-79-1

>  <URL> (164)
http://www.selleckchem.com/products/rasagiline-mesylate.html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/12131911322D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    6.9660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (165)
165

>  <Formula> (165)
C18H23Cl2NO

>  <MolWeight> (165)
340.28732

>  <Cat> (165)
S2499

>  <Name> (165)
Phenoxybenzamine HCl

>  <Synonyms> (165)
N/A

>  <Target> (165)
Androgen Receptor

>  <Form> (165)
HCl

>  <CAS> (165)
63-92-3

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

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/12131911322D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    4.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4929    3.0990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
M  END
>  <Mol_ID> (166)
166

>  <Formula> (166)
C16H25ClN2

>  <MolWeight> (166)
280.8361

>  <Cat> (166)
S2576

>  <Name> (166)
Xylometazoline HCl

>  <Synonyms> (166)
N/A

>  <Target> (166)
Adrenergic Receptor

>  <Form> (166)
HCl

>  <CAS> (166)
1218-35-5

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

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/12131911322D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4291    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.9073    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    5.6073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4291    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    9.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  8  9  3  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (167)
167

>  <Formula> (167)
C19H19N3O6

>  <MolWeight> (167)
385.37066

>  <Cat> (167)
S2721

>  <Name> (167)
Nilvadipine (ARC029)

>  <Synonyms> (167)
N/A

>  <Target> (167)
Calcium Channel

>  <Form> (167)
Free Base

>  <CAS> (167)
75530-68-6

>  <URL> (167)
http://www.selleckchem.com/products/nilvadipine-arc029.html

$$$$
Niflumic acid.cdx
csChFnd80/12131911322D

 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
    4.2000    3.6373    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
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    4.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    2.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 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
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (168)
168

>  <Formula> (168)
C13H9F3N2O2

>  <MolWeight> (168)
282.2179696

>  <Cat> (168)
S3018

>  <Name> (168)
Niflumic acid

>  <Synonyms> (168)
N/A

>  <Target> (168)
GABA Receptor

>  <Form> (168)
Free Base

>  <CAS> (168)
4394-00-7

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

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/12131911322D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.6095   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780   10.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    8.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   12.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    7.2601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0656    7.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    7.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5946    5.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9869    5.8907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6605    7.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    6.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    8.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6675    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6675    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    4.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205    4.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    1.2031    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  2  1  0  0  0  0
  6 10  1  0  0  0  0
 11  9  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 11  1  0  0  0  0
 13 16  1  1  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
  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  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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 14 35  1  6  0  0  0
 15 36  1  6  0  0  0
M  END
>  <Mol_ID> (169)
169

>  <Formula> (169)
C23H30ClN7O6

>  <MolWeight> (169)
535.9806

>  <Cat> (169)
S2153

>  <Name> (169)
CGS 21680 HCl

>  <Synonyms> (169)
N/A

>  <Target> (169)
5-alpha Reductase

>  <Form> (169)
Hydrochloride

>  <CAS> (169)
124431-80-7

>  <URL> (169)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

$$$$
Epiandrosterone.cdx
csChFnd80/12131911322D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
  4 22  1  6  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  2  0  0  0  0
M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C19H30O2

>  <MolWeight> (170)
290.4403

>  <Cat> (170)
S2832

>  <Name> (170)
Epiandrosterone (3¦Â-androsterone)

>  <Synonyms> (170)
N/A

>  <Target> (170)
Estrogen/progestogen Receptor

>  <Form> (170)
Free Base

>  <CAS> (170)
481-29-8

>  <URL> (170)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

$$$$
Arecoline hydrobromide.cdx
csChFnd80/12131911322D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.9625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C8H14BrNO2

>  <MolWeight> (171)
236.10626

>  <Cat> (171)
S2614

>  <Name> (171)
Arecoline HBr

>  <Synonyms> (171)
N/A

>  <Target> (171)
AChR

>  <Form> (171)
HBr

>  <CAS> (171)
300-08-3 

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

$$$$
Pergolide mesylate salt.cdx
csChFnd80/12131911322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4248    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    3.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    3.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    6.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2306    6.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    1.9783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    5.5839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6674    7.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    5.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    6.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    8.3936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0922    7.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    5.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    9.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    6.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   10.4889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    5.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   11.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    7.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    4.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660    1.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  6  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  1  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (172)
172

>  <Formula> (172)
C20H30N2O3S2

>  <MolWeight> (172)
410.5938

>  <Cat> (172)
S4000

>  <Name> (172)
Pergolide mesylate

>  <Synonyms> (172)
N/A

>  <Target> (172)
Dopamine Receptor

>  <Form> (172)
Mesylate

>  <CAS> (172)
66104-23-2

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

$$$$
acebutolol hydrochloride.cdx
csChFnd80/12131911322D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C18H29ClN2O4

>  <MolWeight> (173)
372.88686

>  <Cat> (173)
S4010

>  <Name> (173)
Acebutolol HCl

>  <Synonyms> (173)
N/A

>  <Target> (173)
Adrenergic Receptor

>  <Form> (173)
Hydrochloride

>  <CAS> (173)
34381-68-5

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

$$$$
Mirabegron.cdx
csChFnd80/12131911322D

 28 30  0  0  0  0  0  0  0  0999 V2000
   18.4898    2.3834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2531    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 N   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
   12.1244    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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5822    1.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  4  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 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
 20 27  1  1  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C21H24N4O2S

>  <MolWeight> (174)
396.50586

>  <Cat> (174)
S4009

>  <Name> (174)
Mirabegron (YM178)

>  <Synonyms> (174)
N/A

>  <Target> (174)
Adrenergic Receptor

>  <Form> (174)
Free Base

>  <CAS> (174)
223673-61-8

>  <URL> (174)
http://www.selleckchem.com/products/mirabegron-ym178.html

$$$$
procaine hydrochloride.cdx
csChFnd80/12131911322D

 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> (175)
175

>  <Formula> (175)
C13H21ClN2O2

>  <MolWeight> (175)
272.77104

>  <Cat> (175)
S4023

>  <Name> (175)
Procaine (Novocaine) HCl

>  <Synonyms> (175)
N/A

>  <Target> (175)
Sodium Channel

>  <Form> (175)
HCl

>  <CAS> (175)
18756

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

$$$$
sennoside A.cdx
csChFnd80/12131911322D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2780    9.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    9.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   15.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3416    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   10.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1267   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   16.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6437    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.8952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3416   15.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1267   17.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7070   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2144    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    6.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3416   16.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5559   14.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   18.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   13.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  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
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  2  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 26  2  0  0  0  0
 18 29  1  0  0  0  0
 18 30  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 32  2  0  0  0  0
 23 35  1  0  0  0  0
 23 36  2  0  0  0  0
 24 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  2  0  0  0  0
 39 29  1  1  0  0  0
 34 40  1  0  0  0  0
 34 41  2  0  0  0  0
 42 35  1  6  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  1  0  0  0
 47 53  1  0  0  0  0
 47 54  1  1  0  0  0
 48 55  1  1  0  0  0
 48 53  1  0  0  0  0
 50 56  1  0  0  0  0
 50 57  1  6  0  0  0
 51 58  1  6  0  0  0
 51 56  1  0  0  0  0
 53 59  1  6  0  0  0
 54 60  1  0  0  0  0
 56 61  1  1  0  0  0
 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (176)
176

>  <Formula> (176)
C42H38O20

>  <MolWeight> (176)
862.73912

>  <Cat> (176)
S4033

>  <Name> (176)
Sennoside A

>  <Synonyms> (176)
N/A

>  <Target> (176)
Others

>  <Form> (176)
Free Base

>  <CAS> (176)
81-27-6

>  <URL> (176)
http://www.selleckchem.com/products/sennoside-a.html

$$$$
JNK-IN-8.cdx
csChFnd80/12131911322D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   11.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    0.0000    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
    4.9000    3.6373    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
    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
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 N   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
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 19 24  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 12 29  1  0  0  0  0
  9 10  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 36  1  0  0  0  0
 30 31  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
>  <Mol_ID> (177)
177

>  <Formula> (177)
C29H29N7O2

>  <MolWeight> (177)
507.58626

>  <Cat> (177)
S4901

>  <Name> (177)
JNK-IN-8

>  <Synonyms> (177)
N/A

>  <Target> (177)
Free Base

>  <Form> (177)
Free Base

>  <CAS> (177)
1410880-22-6

>  <URL> (177)
http://www.selleckchem.com/products/jnk-in-8.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/12131911322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4331    7.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    8.4048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6579    9.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    8.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    7.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    3.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    1.3906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    5.0489    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  3  8  1  1  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  2  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (178)
178

>  <Formula> (178)
C17H18Cl3N

>  <MolWeight> (178)
342.69052

>  <Cat> (178)
S4053

>  <Name> (178)
Sertraline HCl

>  <Synonyms> (178)
N/A

>  <Target> (178)
5-HT Receptor

>  <Form> (178)
HCl

>  <CAS> (178)
79559-97-0

>  <URL> (178)
http://www.selleckchem.com/products/sertraline-hcl.html

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/12131911322D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9656    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    2.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    2.2152    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5579    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.0165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (179)
179

>  <Formula> (179)
C13H17ClN2

>  <MolWeight> (179)
236.74048

>  <Cat> (179)
S4043

>  <Name> (179)
Tetrahydrozoline HCl

>  <Synonyms> (179)
N/A

>  <Target> (179)
Adrenergic Receptor

>  <Form> (179)
hydrochloride

>  <CAS> (179)
522-48-5

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

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/12131911322D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    6.0237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    5.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    7.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    5.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    7.0137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (180)
180

>  <Formula> (180)
C21H27NO4S

>  <MolWeight> (180)
389.50838

>  <Cat> (180)
S4034

>  <Name> (180)
Diphemanil Methylsulfate

>  <Synonyms> (180)
N/A

>  <Target> (180)
AChR

>  <Form> (180)
Methylsulfate

>  <CAS> (180)
62-97-5

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

$$$$
Desvenlafaxine.cdx
csChFnd80/12131911322D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5464    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.7796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1567    1.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    4.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (181)
181

>  <Formula> (181)
C16H25NO2

>  <MolWeight> (181)
263.3752

>  <Cat> (181)
S4113

>  <Name> (181)
Desvenlafaxine

>  <Synonyms> (181)
O-desmethylvenlafaxine

>  <Target> (181)
5-HT Receptor

>  <Form> (181)
Free Base

>  <CAS> (181)
93413-62-8

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

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/12131911322D

 27 27  0  0  0  0  0  0  0  0999 V2000
    6.5655    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    6.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    6.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458    8.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    9.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    8.2850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1718    6.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    9.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    7.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   10.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   11.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    9.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    8.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    7.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    6.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
M  END
>  <Mol_ID> (182)
182

>  <Formula> (182)
C20H31NO6

>  <MolWeight> (182)
381.46324

>  <Cat> (182)
S4112

>  <Name> (182)
Desvenlafaxine Succinate

>  <Synonyms> (182)
N/A

>  <Target> (182)
5-HT Receptor

>  <Form> (182)
Succinate

>  <CAS> (182)
386750-22-7

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

$$$$
Escitalopram oxalate.cdx
csChFnd80/12131911322D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.9597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    7.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    7.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    5.8026    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4445    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5560    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1548    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5500    5.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   11.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   13.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350   11.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    9.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   11.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (183)
183

>  <Formula> (183)
C22H23FN2O5

>  <MolWeight> (183)
414.4268232

>  <Cat> (183)
S4064

>  <Name> (183)
Escitalopram Oxalate

>  <Synonyms> (183)
S-(+)-Citalopram Oxalate

>  <Target> (183)
5-HT Receptor

>  <Form> (183)
Oxalate

>  <CAS> (183)
219861-08-2

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

$$$$
Guanabenz acetate.cdx
csChFnd80/12131911322D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (184)
184

>  <Formula> (184)
C10H12Cl2N4O2

>  <MolWeight> (184)
291.13388

>  <Cat> (184)
S4065

>  <Name> (184)
Guanabenz (WY-8678) Acetate

>  <Synonyms> (184)
N/A

>  <Target> (184)
Adrenergic Receptor

>  <Form> (184)
Acetate

>  <CAS> (184)
23256-50-0

>  <URL> (184)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

$$$$
Timolol Maleate.cdx
csChFnd80/12131911322D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    0.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    4.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    3.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7029    5.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548    3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    5.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    4.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5594    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5917    4.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    8.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   10.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    8.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    6.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   10.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   12.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (185)
185

>  <Formula> (185)
C17H28N4O7S

>  <MolWeight> (185)
432.49182

>  <Cat> (185)
S4123

>  <Name> (185)
Timolol Maleate

>  <Synonyms> (185)
N/A

>  <Target> (185)
Adrenergic Receptor

>  <Form> (185)
Maleate

>  <CAS> (185)
26921-17-5

>  <URL> (185)
https://www.selleckchem.com/products/timolol-maleate.html

$$$$
Tolazoline HCl.cdx
csChFnd80/12131911322D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4321    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    2.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    4.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (186)
186

>  <Formula> (186)
C10H13ClN2

>  <MolWeight> (186)
196.67662

>  <Cat> (186)
S4124

>  <Name> (186)
Tolazoline HCl

>  <Synonyms> (186)
N/A

>  <Target> (186)
Adrenergic Receptor

>  <Form> (186)
Hydrochloride

>  <CAS> (186)
59-97-2

>  <URL> (186)
https://www.selleckchem.com/products/tolazoline-hcl.html

$$$$
Clorprenaline HCl.cdx
csChFnd80/12131911322D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    5.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C11H17Cl2NO

>  <MolWeight> (187)
250.16478

>  <Cat> (187)
S4135

>  <Name> (187)
Clorprenaline HCL

>  <Synonyms> (187)
N/A

>  <Target> (187)
Adrenergic Receptor

>  <Form> (187)
Hydrochloride

>  <CAS> (187)
6933-90-0

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

$$$$
penfluridol.cdx
csChFnd80/12131911322D

 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
    1.3889    9.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138    7.2747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   10.9563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    8.9649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   10.4273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (188)
188

>  <Formula> (188)
C28H27ClF5NO

>  <MolWeight> (188)
523.965096

>  <Cat> (188)
S4151

>  <Name> (188)
Penfluridol

>  <Synonyms> (188)
TLP-607

>  <Target> (188)
Dopamine Receptor

>  <Form> (188)
Free Base

>  <CAS> (188)
26864-56-2

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

$$$$
Trometamol.cdx
csChFnd80/12131911322D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    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  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
M  END
>  <Mol_ID> (189)
189

>  <Formula> (189)
C4H11NO3

>  <MolWeight> (189)
121.13504

>  <Cat> (189)
S4176

>  <Name> (189)
Trometamol

>  <Synonyms> (189)
N/A

>  <Target> (189)
COX

>  <Form> (189)
Free Base

>  <CAS> (189)
77-86-1

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

$$$$
Bemegride.cdx
csChFnd80/12131911322D

 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> (190)
190

>  <Formula> (190)
C8H13NO2

>  <MolWeight> (190)
155.19432

>  <Cat> (190)
S4197

>  <Name> (190)
Bemegride

>  <Synonyms> (190)
N/A

>  <Target> (190)
GABA Receptor

>  <Form> (190)
Free Base

>  <CAS> (190)
64-65-3

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

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/12131911322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  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
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (191)
191

>  <Formula> (191)
C23H32O4

>  <MolWeight> (191)
372.49778

>  <Cat> (191)
S4243

>  <Name> (191)
Deoxycorticosterone acetate

>  <Synonyms> (191)
N/A

>  <Target> (191)
Adrenergic Receptor

>  <Form> (191)
Free Base

>  <CAS> (191)
56-47-3

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

$$$$
Serotonin hydrochloride.cdx
csChFnd80/12131911322D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    3.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    2.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (192)
192

>  <Formula> (192)
C10H13ClN2O

>  <MolWeight> (192)
212.67602

>  <Cat> (192)
S4244

>  <Name> (192)
Serotonin HCl

>  <Synonyms> (192)
N/A

>  <Target> (192)
5-HT Receptor

>  <Form> (192)
Hydrochloride

>  <CAS> (192)
153-98-0

>  <URL> (192)
http://www.selleckchem.com/products/serotonin-hcl.html

$$$$
Droperidol.cdx
csChFnd80/12131911322D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   14.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   15.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   12.5462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   13.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   14.8163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   13.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   11.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522   10.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    8.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    8.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    9.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   10.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    7.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    6.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    5.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445    5.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6310    6.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    3.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1378    2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5699    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9392    1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4443    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3698    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  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  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 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
M  END
>  <Mol_ID> (193)
193

>  <Formula> (193)
C22H22FN3O2

>  <MolWeight> (193)
379.4273832

>  <Cat> (193)
S4096

>  <Name> (193)
Droperidol

>  <Synonyms> (193)
N/A

>  <Target> (193)
Dopamine Receptor

>  <Form> (193)
Free Base

>  <CAS> (193)
548-73-2

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

$$$$
Esmolol hydrochloride.cdx
csChFnd80/12131911322D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065    1.4793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (194)
194

>  <Formula> (194)
C16H26ClNO4

>  <MolWeight> (194)
331.83494

>  <Cat> (194)
S4100

>  <Name> (194)
Esmolol HCl

>  <Synonyms> (194)
N/A

>  <Target> (194)
Adrenergic Receptor

>  <Form> (194)
Hydrochloride

>  <CAS> (194)
81161-17-3, 81147-92-4(free base)

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

$$$$
ifenprodil tartrate.cdx
csChFnd80/12131911322D

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   12.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.9021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496   10.5997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    8.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    9.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115   10.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    9.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1954    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9872    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0367    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2449    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6698    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6698    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4574    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2449    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4623    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6748    6.0934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2541    6.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4623    3.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8830    5.3958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6748    7.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0912    6.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8830    4.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2995    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0912    7.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  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 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  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
 25 31  1  0  0  0  0
 28 32  1  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
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 35  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 43  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  2  0  0  0  0
 50 53  1  0  0  0  0
 53 55  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 50 54  1  6  0  0  0
 53 56  1  6  0  0  0
M  END
>  <Mol_ID> (195)
195

>  <Formula> (195)
C46H60N2O10

>  <MolWeight> (195)
800.976

>  <Cat> (195)
S4091

>  <Name> (195)
Ifenprodil Tartrate

>  <Synonyms> (195)
N/A

>  <Target> (195)
NMDAR

>  <Form> (195)
Tartrate

>  <CAS> (195)
23210-58-4

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

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/12131911322D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    4.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7132    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9262    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3513    4.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0251    0.4105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    5.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C18H30ClNO3

>  <MolWeight> (196)
343.8887

>  <Cat> (196)
S4085

>  <Name> (196)
Levobetaxolol HCl

>  <Synonyms> (196)
N/A

>  <Target> (196)
Adrenergic Receptor

>  <Form> (196)
Hydrochloride

>  <CAS> (196)
116209-55-3, 93221-48-8(free base)

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

$$$$
loxapine succinate.cdx
csChFnd80/12131911322D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.6231    8.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    9.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    8.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    7.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    5.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    6.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   12.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609   11.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    5.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748    5.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046    7.2135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   12.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    4.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157   13.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
M  END
>  <Mol_ID> (197)
197

>  <Formula> (197)
C22H24ClN3O5

>  <MolWeight> (197)
445.89606

>  <Cat> (197)
S4086

>  <Name> (197)
Loxapine Succinate

>  <Synonyms> (197)
N/A

>  <Target> (197)
5-HT Receptor,Dopamine Receptor

>  <Form> (197)
Succinate

>  <CAS> (197)
27833-64-3

>  <URL> (197)
http://www.selleckchem.com/products/loxapine-succinate.html

$$$$
Azaperone.cdx
csChFnd80/12131911322D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.2338    1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    2.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0608    1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1843    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353    3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    4.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4521    2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    4.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8858    2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8451    4.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5419    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9419    3.6728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C19H22FN3O

>  <MolWeight> (198)
327.3958832

>  <Cat> (198)
S4219

>  <Name> (198)
Azaperone

>  <Synonyms> (198)
N/A

>  <Target> (198)
Dopamine Receptor

>  <Form> (198)
Free Base

>  <CAS> (198)
1649-18-9

>  <URL> (198)
http://www.selleckchem.com/products/azaperone.html

$$$$
Benzethonium chloride.cdx
csChFnd80/12131911322D

 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> (199)
199

>  <Formula> (199)
C27H42ClNO2

>  <MolWeight> (199)
448.08088

>  <Cat> (199)
S4162

>  <Name> (199)
Benzethonium chloride

>  <Synonyms> (199)
N/A

>  <Target> (199)
AChR

>  <Form> (199)
Chloride

>  <CAS> (199)
121-54-0

>  <URL> (199)
http://www.selleckchem.com/products/benzethonium-chloride.html

$$$$
Bezafibrate .cdx
csChFnd80/12131911322D

 25 26  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    9.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412   10.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2412    9.6246    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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (200)
200

>  <Formula> (200)
C19H20ClNO4

>  <MolWeight> (200)
361.8194

>  <Cat> (200)
S4159

>  <Name> (200)
Bezafibrate

>  <Synonyms> (200)
N/A

>  <Target> (200)
PPAR

>  <Form> (200)
Free Base

>  <CAS> (200)
41859-67-0

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

$$$$
Clofibric acid.cdx
csChFnd80/12131911322D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706    3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    3.3198    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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (201)
201

>  <Formula> (201)
C10H11ClO3

>  <MolWeight> (201)
214.64554

>  <Cat> (201)
S4207

>  <Name> (201)
Clofibric acid

>  <Synonyms> (201)
N/A

>  <Target> (201)
PPAR

>  <Form> (201)
Free Base

>  <CAS> (201)
882-09-7

>  <URL> (201)
http://www.selleckchem.com/products/clofibric-acid.html

$$$$
Montelukast sodium.cdx
csChFnd80/12131911322D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.8842    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    4.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5215    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8842    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.5849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5215    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7340    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    7.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    8.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865   10.5002    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 14  1  2  0  0  0  0
  2 20  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
 18  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  2  0  0  0  0
  4 16  1  0  0  0  0
  8  4  1  0  0  0  0
 35  4  2  0  0  0  0
 24  5  2  0  0  0  0
  6  7  1  0  0  0  0
 28  8  1  0  0  0  0
 36  8  1  0  0  0  0
 37  8  1  0  0  0  0
  9 18  1  0  0  0  0
 21  9  2  0  0  0  0
 30  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  2  0  0  0  0
 27 11  1  0  0  0  0
 12 17  1  0  0  0  0
 20 12  1  0  0  0  0
 13 19  1  0  0  0  0
 17 13  1  6  0  0  0
 33 13  2  0  0  0  0
 29 14  1  0  0  0  0
 26 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 38 16  2  0  0  0  0
 23 17  1  0  0  0  0
 19 27  2  0  0  0  0
 22 23  1  0  0  0  0
 32 24  1  0  0  0  0
 24 31  1  0  0  0  0
 25 29  2  0  0  0  0
 31 26  2  0  0  0  0
 39 27  1  0  0  0  0
 33 34  1  0  0  0  0
 34 39  2  0  0  0  0
 35 40  1  0  0  0  0
 41 38  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
>  <Mol_ID> (202)
202

>  <Formula> (202)
C35H35ClNNaO3S

>  <MolWeight> (202)
608.16507

>  <Cat> (202)
S4211

>  <Name> (202)
Montelukast Sodium

>  <Synonyms> (202)
N/A

>  <Target> (202)
LTR

>  <Form> (202)
Sodium Salt

>  <CAS> (202)
151767-02-1

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

$$$$
Prucalopride succinat.cdx
csChFnd80/12131911322D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1768    1.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4421    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    6.0623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1094    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 12 14  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 21 27  1  0  0  0  0
 20 24  1  0  0  0  0
 15 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (203)
203

>  <Formula> (203)
C22H32ClN3O7

>  <MolWeight> (203)
485.95838

>  <Cat> (203)
S4247

>  <Name> (203)
Prucalopride Succinat

>  <Synonyms> (203)
N/A

>  <Target> (203)
5-HT Receptor

>  <Form> (203)
Succinat

>  <CAS> (203)
179474-85-2

>  <URL> (203)
http://www.selleckchem.com/products/prucalopride-succinat.html

$$$$
Flopropione.cdx
csChFnd80/12131911322D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6382    2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    3.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (204)
204

>  <Formula> (204)
C9H10O4

>  <MolWeight> (204)
182.1733

>  <Cat> (204)
S4249

>  <Name> (204)
Flopropione

>  <Synonyms> (204)
N/A

>  <Target> (204)
5-HT Receptor

>  <Form> (204)
Free Base

>  <CAS> (204)
2295-58-1

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

$$$$
S4246.cdx
csChFnd80/12131911322D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (205)
205

>  <Formula> (205)
C9H12ClNR

>  <MolWeight> (205)
169.65128

>  <Cat> (205)
S4246

>  <Name> (205)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (205)
N/A

>  <Target> (205)
MAO

>  <Form> (205)
Hydrochloride

>  <CAS> (205)
4548-34-9

>  <URL> (205)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Phenothiazine.cdx
csChFnd80/12131911322D

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.4326    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.7821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (206)
206

>  <Formula> (206)
C12H9NS

>  <MolWeight> (206)
199.27156

>  <Cat> (206)
S4251

>  <Name> (206)
Phenothiazine

>  <Synonyms> (206)
N/A

>  <Target> (206)
Dopamine Receptor

>  <Form> (206)
Free Base

>  <CAS> (206)
92-84-2

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

$$$$
Latrepirdine.cdx
csChFnd80/12131911322D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768    9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    2.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  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
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (207)
207

>  <Formula> (207)
C21H27Cl2N3

>  <MolWeight> (207)
392.36518

>  <Cat> (207)
S1245

>  <Name> (207)
Latrepirdine 2HCl

>  <Synonyms> (207)
Dimebolin

>  <Target> (207)
GluR

>  <Form> (207)
Dihydrochloride

>  <CAS> (207)
97657-92-6

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

$$$$
VX-745.cdx
csChFnd80/12131911322D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    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
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (208)
208

>  <Formula> (208)
C19H9Cl2F2N3OS

>  <MolWeight> (208)
436.2620664

>  <Cat> (208)
S1458

>  <Name> (208)
VX-745

>  <Synonyms> (208)
N/A

>  <Target> (208)
p38 MAPK 

>  <Form> (208)
Free Base

>  <CAS> (208)
209410-46-8

>  <URL> (208)
http://www.selleckchem.com/products/VX-745.html

$$$$
Alizapride hydrochloride.cdx
csChFnd80/12131911322D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.5485    2.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485    4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929    2.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    4.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    4.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7295    3.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    1.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    4.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    6.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    4.0408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9598    4.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    5.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    6.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    6.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (209)
209

>  <Formula> (209)
C16H22ClN5O2

>  <MolWeight> (209)
351.83118

>  <Cat> (209)
S4257

>  <Name> (209)
Alizapride hydrochloride

>  <Synonyms> (209)
N/A

>  <Target> (209)
Dopamine Receptor

>  <Form> (209)
hydrochloride

>  <CAS> (209)
59338-87-3

>  <URL> (209)
http://www.selleckchem.com/products/alizapride-hcl.html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/12131911322D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6240    3.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6240    2.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4115    4.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115    1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    4.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    5.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    2.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  2  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 10 17  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (210)
210

>  <Formula> (210)
C15H16BrN5O6

>  <MolWeight> (210)
442.22144

>  <Cat> (210)
S4266

>  <Name> (210)
Brimonidine Tartrate

>  <Synonyms> (210)
N/A

>  <Target> (210)
Adrenergic Receptor

>  <Form> (210)
Tartrate

>  <CAS> (210)
70359-46-5

>  <URL> (210)
http://www.selleckchem.com/products/brimonidine-tartrate.html

$$$$
Buspirone hydrochloride.cdx
csChFnd80/12131911322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8071    5.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0439    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6745    7.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (211)
211

>  <Formula> (211)
C21H32ClN5O2

>  <MolWeight> (211)
421.96408

>  <Cat> (211)
S4256

>  <Name> (211)
Buspirone hydrochloride

>  <Synonyms> (211)
N/A

>  <Target> (211)
5-HT Receptor

>  <Form> (211)
Hydrochloride

>  <CAS> (211)
33386-08-2

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

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/12131911322D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    2.2024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   10.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242   10.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    5.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    7.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910    9.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4433    9.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8044   10.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1520   11.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C25H32F3N3O4

>  <MolWeight> (212)
495.5344896

>  <Cat> (212)
S1613

>  <Name> (212)
Silodosin

>  <Synonyms> (212)
N/A

>  <Target> (212)
Adrenergic Recepto

>  <Form> (212)
Free Base

>  <CAS> (212)
160970-54-7

>  <URL> (212)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

$$$$
Vilazodone Hydrochloride.cdx
csChFnd80/12131911322D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.3719    6.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    7.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    8.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    9.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   11.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3948    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948    2.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8948    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5948    2.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6948    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0948    3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0948    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7948    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0316    4.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1642    2.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3105    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5230    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7354    4.2251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5230    6.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9990    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C26H28ClN5O2

>  <MolWeight> (213)
477.98582

>  <Cat> (213)
S4259

>  <Name> (213)
Vilazodone Hydrochloride

>  <Synonyms> (213)
N/A

>  <Target> (213)
Others

>  <Form> (213)
Hydrochloride

>  <CAS> (213)
163521-08-2

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

$$$$
Oxiracetam.cdx
csChFnd80/12131911322D

 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> (214)
214

>  <Formula> (214)
C6H10N2O3

>  <MolWeight> (214)
158.1552

>  <Cat> (214)
S4270

>  <Name> (214)
Oxiracetam

>  <Synonyms> (214)
ISF 2522

>  <Target> (214)
GABA Receptor

>  <Form> (214)
Free Base

>  <CAS> (214)
62613-82-5

>  <URL> (214)
http://www.selleckchem.com/products/oxiracetam.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/12131911322D

 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> (215)
215

>  <Formula> (215)
C12H17Cl2NO3

>  <MolWeight> (215)
294.17428

>  <Cat> (215)
S4280

>  <Name> (215)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (215)
N/A

>  <Target> (215)
Transferase

>  <Form> (215)
Hydrochloride

>  <CAS> (215)
3685-84-5

>  <URL> (215)
http://www.selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/12131911322D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    1.9320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C16H25ClN2O3

>  <MolWeight> (216)
328.8343

>  <Cat> (216)
S4278

>  <Name> (216)
Carteolol HCl

>  <Synonyms> (216)
N/A

>  <Target> (216)
Adrenergic Receptor

>  <Form> (216)
Hydrochloride

>  <CAS> (216)
51781-21-6

>  <URL> (216)
http://www.selleckchem.com/products/carteolol-hci.html

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/12131911322D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    5.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    7.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    4.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    1.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504    3.6253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  2  1  0  0  0  0
  3 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (217)
217

>  <Formula> (217)
C20H22ClN

>  <MolWeight> (217)
311.84838

>  <Cat> (217)
S4283

>  <Name> (217)
Cyclobenzaprine HCl

>  <Synonyms> (217)
N/A

>  <Target> (217)
5-HT Receptor

>  <Form> (217)
Hydrochloride

>  <CAS> (217)
6202-23-9

>  <URL> (217)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

$$$$
Bambuterol HCl.cdx
csChFnd80/12131911322D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    4.5712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (218)
218

>  <Formula> (218)
C18H30ClN3O5

>  <MolWeight> (218)
403.9009

>  <Cat> (218)
S4277

>  <Name> (218)
Bambuterol HCl

>  <Synonyms> (218)
N/A

>  <Target> (218)
Adrenergic Receptor

>  <Form> (218)
Hydrochloride

>  <CAS> (218)
81732-46-9

>  <URL> (218)
http://www.selleckchem.com/products/bambuterol-hci.html

$$$$
MetoclopraMide HCl.cdx
csChFnd80/12131911322D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    0.8470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (219)
219

>  <Formula> (219)
C14H23Cl2N3O2

>  <MolWeight> (219)
336.25732

>  <Cat> (219)
S4289

>  <Name> (219)
MetoclopraMide HCl

>  <Synonyms> (219)
N/A

>  <Target> (219)
Dopamine Receptor

>  <Form> (219)
Hydrochloride

>  <CAS> (219)
7232-21-5

>  <URL> (219)
http://www.selleckchem.com/products/metoclopramide-hcl.html

$$$$
Rotigotine.cdx
csChFnd80/12131911322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C19H25NOS

>  <MolWeight> (220)
315.4729

>  <Cat> (220)
S4274

>  <Name> (220)
Rotigotine

>  <Synonyms> (220)
N/A

>  <Target> (220)
Dopamine Receptor

>  <Form> (220)
Free Base

>  <CAS> (220)
99755-59-6

>  <URL> (220)
http://www.selleckchem.com/products/rotigotine.html

$$$$
Labetalol hydrochloride.cdx
csChFnd80/12131911322D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C19H25ClN2O3

>  <MolWeight> (221)
364.8664

>  <Cat> (221)
S4291

>  <Name> (221)
Labetalol HCl

>  <Synonyms> (221)
N/A

>  <Target> (221)
Adrenergic Receptor

>  <Form> (221)
Hydrochloride

>  <CAS> (221)
32780-64-6

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

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/12131911322D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.9559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.9535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.9535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    4.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 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
 12 27  1  1  0  0  0
  9 28  1  1  0  0  0
 17 29  1  1  0  0  0
 24 30  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (222)
222

>  <Formula> (222)
C22H26ClF2NO4

>  <MolWeight> (222)
441.8959464

>  <Cat> (222)
S1549

>  <Name> (222)
Nebivolol HCl

>  <Synonyms> (222)
N/A

>  <Target> (222)
Adrenergic Receptor

>  <Form> (222)
Hydrochloride

>  <CAS> (222)
152520-56-4

>  <URL> (222)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
Salmeterol xinafoate.cdx
csChFnd80/12131911322D

 44 46  0  0  0  0  0  0  0  0999 V2000
    6.5870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4367    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8616    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.5050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2951    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5076    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7200    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9324    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5697    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5697    9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573   10.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 29  1  0  0  0  0
 33 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 33  1  0  0  0  0
M  END
>  <Mol_ID> (223)
223

>  <Formula> (223)
C36H45NO7

>  <MolWeight> (223)
603.745

>  <Cat> (223)
S4296

>  <Name> (223)
Salmeterol Xinafoate

>  <Synonyms> (223)
N/A

>  <Target> (223)
Adrenergic Receptor

>  <Form> (223)
xinafoate

>  <CAS> (223)
94749-08-3

>  <URL> (223)
http://www.selleckchem.com/products/salmeterol-xinafoate.html

$$$$
PD128907.cdx
csChFnd80/12131911322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7857    0.2479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  1 15  1  0  0  0  0
  9 16  1  6  0  0  0
 10 17  1  1  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (224)
224

>  <Formula> (224)
C14H20ClNO3

>  <MolWeight> (224)
285.7665

>  <Cat> (224)
S2168

>  <Name> (224)
PD128907 HCl

>  <Synonyms> (224)
PD128907

>  <Target> (224)
Dopamine Receptor

>  <Form> (224)
Hydrochloride

>  <CAS> (224)
112960-16-4

>  <URL> (224)
http://www.selleckchem.com/products/PD-128907.html

$$$$
WAY 100635 meleate.cdx
csChFnd80/12131911322D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   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
    9.6826    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 C   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
   12.1033    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6187    5.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8311    5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0394    5.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0394    3.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8311    2.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6229    3.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8311    1.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8311    7.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 18 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 18  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 33 39  2  0  0  0  0
M  END
>  <Mol_ID> (225)
225

>  <Formula> (225)
C29H38N4O6

>  <MolWeight> (225)
538.63522

>  <Cat> (225)
S2663

>  <Name> (225)
WAY-100635 Maleate

>  <Synonyms> (225)
N/A

>  <Target> (225)
5-HT Receptor

>  <Form> (225)
Maleate

>  <CAS> (225)
1092679-51-0

>  <URL> (225)
http://www.selleckchem.com/products/way-100635.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/12131911322D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5141    6.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7266    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7165    5.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587    5.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0688    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4311    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6017    5.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    5.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    4.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    8.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    6.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    9.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   10.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   13.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   13.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   14.8778    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    7.3479   15.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   10.8014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6720   12.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   12.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0570   12.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814   14.1311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3776   14.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   14.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337   13.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   10.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   14.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    6.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    5.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  2 10  1  6  0  0  0
  6 12  1  6  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  6  1  0  0  0  0
 15 16  1  1  0  0  0
 14 20  1  1  0  0  0
 14 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 26 27  1  0  0  0  0
 13 28  1  1  0  0  0
 27 29  1  0  0  0  0
 25 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 26  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 40  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 31  1  6  0  0  0
 48 53  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 56  1  6  0  0  0
 51 57  1  6  0  0  0
 47 58  1  0  0  0  0
 51 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 55 56  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (226)
226

>  <Formula> (226)
C46H60N4O13S

>  <MolWeight> (226)
909.0526

>  <Cat> (226)
S4505

>  <Name> (226)
Vinblastine sulfate

>  <Synonyms> (226)
NSC49842

>  <Target> (226)
Microtubule Associated

>  <Form> (226)
Free Base

>  <CAS> (226)
143-67-9

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

$$$$
Fenofibric acid.cdx
csChFnd80/12131911322D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    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  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 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
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (227)
227

>  <Formula> (227)
C17H15ClO4

>  <MolWeight> (227)
318.7516

>  <Cat> (227)
S4527

>  <Name> (227)
Fenofibric acid

>  <Synonyms> (227)
NSC 281318, Trilipix, FNF acid

>  <Form> (227)
Free Base

>  <CAS> (227)
42017-89-0

>  <URL> (227)
http://www.selleckchem.com/products/fenofibric-acid.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/12131911322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5364    5.0429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4341    5.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    5.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    7.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    6.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    8.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    7.8839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8965    6.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    8.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    3.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    6.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324    2.8000    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  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 10  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  6  0  0  0
 10 20  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (228)
228

>  <Formula> (228)
C20H19NO4

>  <MolWeight> (228)
337.36916

>  <Cat> (228)
S2857

>  <Name> (228)
(-)-MK 801 maleate

>  <Synonyms> (228)
C13737

>  <Target> (228)
GluR

>  <Form> (228)
maleate

>  <CAS> (228)
121917-57-5

>  <URL> (228)
http://www.selleckchem.com/products/--mk-801-maleate.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/12131911322D

 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
    1.2242    5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    6.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    8.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    7.8839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8965    6.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    8.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    3.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    6.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324    2.8000    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  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 10  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  1  0  0  0
 10 20  1  1  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (229)
229

>  <Formula> (229)
C20H19NO4

>  <MolWeight> (229)
337.36916

>  <Cat> (229)
S2876

>  <Name> (229)
(+)-MK 801 maleate

>  <Synonyms> (229)
N/A

>  <Target> (229)
GluR

>  <Form> (229)
maleate

>  <CAS> (229)
77086-22-7

>  <URL> (229)
http://www.selleckchem.com/products/mk-801-maleate.html

$$$$

csChFnd80/12131911322D

 32 33  0  0  0  0  0  0  0  0999 V2000
   13.1579    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9605    2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3836    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9321    0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5810    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7225    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1983    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5819    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7822    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2141    6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0095    3.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7651    1.7461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8441    3.6511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4068    6.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6082    6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4230    8.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8300    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6448    9.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8463    8.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0728    9.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5080    8.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (230)
230

>  <Formula> (230)
C22H28Cl2F3N3OS

>  <MolWeight> (230)
510.4434296

>  <Cat> (230)
S4569

>  <Name> (230)
Fluphenazine (dihydrochloride)

>  <Synonyms> (230)
Prolixin

>  <Target> (230)
Dopamine Receptor

>  <Form> (230)
dihydrochloride

>  <CAS> (230)
146-56-5

>  <URL> (230)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

$$$$
S4587 Dithranol.cdx
csChFnd80/12131911322D

 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> (231)
231

>  <Formula> (231)
C6H10N4

>  <MolWeight> (231)
138.1704

>  <Cat> (231)
S4587

>  <Name> (231)
Pentylenetetrazol

>  <Synonyms> (231)
	Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (231)
GABA Receptor

>  <Form> (231)
Free Base

>  <CAS> (231)
54-95-5

>  <URL> (231)
http://www.selleckchem.com/products/pentylenetetrazol.html

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/12131911322D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8175    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    2.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    0.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5753    3.1559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (232)
232

>  <Formula> (232)
C20H27ClN2O4

>  <MolWeight> (232)
394.89238

>  <Cat> (232)
S4619

>  <Name> (232)
Itopride hydrochloride

>  <Synonyms> (232)
Ganaton, HSR803

>  <Target> (232)
AChR

>  <Form> (232)
hydrochloride

>  <CAS> (232)
122892-31-3

>  <URL> (232)
http://www.selleckchem.com/products/itopride-hydrochloride.html

$$$$
S4574 Piperazine.cdx
csChFnd80/12131911322D

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (233)
233

>  <Formula> (233)
C4H10N2

>  <MolWeight> (233)
86.1356

>  <Cat> (233)
S4574

>  <Name> (233)
Piperazine

>  <Synonyms> (233)
1,4-Diazacyclohexane, Diethylenediamine, exahydropyrazine, Piperazidine

>  <Target> (233)
GABA Receptor

>  <Form> (233)
Free Base

>  <CAS> (233)
110-85-0

>  <URL> (233)
http://www.selleckchem.com/products/piperazine.html

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/12131911322D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6362    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    5.4602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0906    5.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    7.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    8.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    8.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    7.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    5.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    4.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    9.8597    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    8.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    3.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    3.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    5.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7659    3.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
  1  7  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
  2 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (234)
234

>  <Formula> (234)
C17H20ClNO6S

>  <MolWeight> (234)
401.8618

>  <Cat> (234)
S4618

>  <Name> (234)
Fenoldopam (mesylate)

>  <Synonyms> (234)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (234)
Dopamine Receptor

>  <Form> (234)
mesylate

>  <CAS> (234)
67227-57-0

>  <URL> (234)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

$$$$
S4639 Brexpiprazole.cdx
csChFnd80/12131911322D

 31 35  0  0  0  0  0  0  0  0999 V2000
   14.3619    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3619    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5790    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7960    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7960    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5790    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0034    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2205    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2205    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0034    4.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4279    4.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1545    4.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9471    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7300    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5226    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080    4.1966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    2.8043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    4.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (235)
235

>  <Formula> (235)
C25H27N3O2S

>  <MolWeight> (235)
433.56578

>  <Cat> (235)
S4639

>  <Name> (235)
Brexpiprazole

>  <Synonyms> (235)
OPC-34712, OPC 34712, OPC34712

>  <Target> (235)
Dopamine Receptor

>  <Form> (235)
Free Base

>  <CAS> (235)
913611-97-9

>  <URL> (235)
http://www.selleckchem.com/products/brexpiprazole.html

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/12131911322D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.9188    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5442    5.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    5.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603    1.0706    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.1832    2.6748    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (236)
236

>  <Formula> (236)
C21H22ClNR

>  <MolWeight> (236)
323.85908

>  <Cat> (236)
S4635

>  <Name> (236)
Cyproheptadine hydrochloride

>  <Synonyms> (236)
Periactin hydrochloride, Peritol

>  <Target> (236)
5-HT Receptor

>  <Form> (236)
Hydrochloride Sesquihydrate

>  <CAS> (236)
41354-29-4

>  <URL> (236)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/12131911322D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.6235    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (237)
237

>  <Formula> (237)
C14H16N2

>  <MolWeight> (237)
212.29024

>  <Cat> (237)
S4650

>  <Name> (237)
Atipamezole

>  <Synonyms> (237)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (237)
Adrenergic Receptor

>  <Form> (237)
Free Base

>  <CAS> (237)
104054-27-5

>  <URL> (237)
http://www.selleckchem.com/products/atipamezole.html

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/12131911322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.5879    3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    3.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046    1.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    4.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 11  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  2  0  0  0  0
  9  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  6  2  0  0  0  0
 12  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (238)
238

>  <Formula> (238)
C14H17ClN2

>  <MolWeight> (238)
248.75118

>  <Cat> (238)
S4649

>  <Name> (238)
Atipamezole hydrochloride

>  <Synonyms> (238)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (238)
Adrenergic Receptor

>  <Form> (238)
hydrochloride

>  <CAS> (238)
104075-48-1

>  <URL> (238)
http://www.selleckchem.com/products/atipamezole-hydrochloride.html

$$$$
S4679 Terazosin.cdx
csChFnd80/12131911322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2549    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
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    5.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    5.6312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9125    7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    6.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    3.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2730    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    0.7931    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (239)
239

>  <Formula> (239)
C19H26ClN5O4

>  <MolWeight> (239)
423.89384

>  <Cat> (239)
S4679

>  <Name> (239)
Terazosin HCl 

>  <Synonyms> (239)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (239)
Adrenergic Receptor

>  <Form> (239)
hydrochloride

>  <CAS> (239)
63074-08-8

>  <URL> (239)
http://www.selleckchem.com/products/terazosin.html

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/12131911322D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.0019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430    0.5369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (240)
240

>  <Formula> (240)
C9H10Cl3N3O

>  <MolWeight> (240)
282.5542

>  <Cat> (240)
S4693

>  <Name> (240)
Guanfacine Hydrochloride

>  <Synonyms> (240)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (240)
5-HT Receptor

>  <Form> (240)
hydrochloride

>  <CAS> (240)
29110-48-3

>  <URL> (240)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/12131911322D

 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> (241)
241

>  <Formula> (241)
C20H26ClNO2S2

>  <MolWeight> (241)
412.00894

>  <Cat> (241)
S4661

>  <Name> (241)
Tiagabine hydrochloride

>  <Synonyms> (241)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (241)
GABA Receptor

>  <Form> (241)
hydrochloride

>  <CAS> (241)
145821-59-6

>  <URL> (241)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

$$$$
S4655 Sulpiride.cdx
csChFnd80/12131911322D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8458    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (242)
242

>  <Formula> (242)
C15H23N3O4S

>  <MolWeight> (242)
341.42582

>  <Cat> (242)
S4655

>  <Name> (242)
Sulpiride

>  <Synonyms> (242)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (242)
Dopamine Receptor

>  <Form> (242)
Free Base

>  <CAS> (242)
15676-16-1

>  <URL> (242)
http://www.selleckchem.com/products/sulpiride.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/12131911322D

 13 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
    3.6373    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  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
  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
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (243)
243

>  <Formula> (243)
C9H5ClINO

>  <MolWeight> (243)
305.49957

>  <Cat> (243)
S4601

>  <Name> (243)
Clioquinol

>  <Synonyms> (243)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (243)
Antifection

>  <Form> (243)
Free Base

>  <CAS> (243)
130-26-7

>  <URL> (243)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4668 Procaine.cdx
csChFnd80/12131911322D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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> (244)
244

>  <Formula> (244)
C13H20N2O2

>  <MolWeight> (244)
236.3101

>  <Cat> (244)
S4668

>  <Name> (244)
Procaine

>  <Synonyms> (244)
Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

>  <Target> (244)
Sodium Channel

>  <Form> (244)
Free Base

>  <CAS> (244)
59-46-1

>  <URL> (244)
http://www.selleckchem.com/products/procaine.html

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/12131911322D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (245)
245

>  <Formula> (245)
C19H27NO3

>  <MolWeight> (245)
317.42258

>  <Cat> (245)
S1789

>  <Name> (245)
Tetrabenazine (Nitoman, Xenazine)

>  <Synonyms> (245)
N/A

>  <Target> (245)
5-alpha Reductase

>  <Form> (245)
Free Base

>  <CAS> (245)
58-46-8

>  <URL> (245)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/12131911322D

 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> (246)
246

>  <Formula> (246)
C10H7NO3

>  <MolWeight> (246)
189.16748

>  <Cat> (246)
S4719

>  <Name> (246)
Kynurenic acid

>  <Synonyms> (246)
Quinurenic acid|Kynurenate

>  <Target> (246)
Others

>  <Form> (246)
Free Base

>  <CAS> (246)
492-27-3

>  <URL> (246)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4717 Isatin.cdx
csChFnd80/12131911322D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (247)
247

>  <Formula> (247)
C8H5NO2

>  <MolWeight> (247)
147.1308

>  <Cat> (247)
S4717

>  <Name> (247)
Isatin

>  <Synonyms> (247)
2,3-Indolinedione

>  <Target> (247)
MAO

>  <Form> (247)
Free Base

>  <CAS> (247)
91-56-5

>  <URL> (247)
http://www.selleckchem.com/products/isatin.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/12131911322D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  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
 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> (248)
248

>  <Formula> (248)
C18H37NO2

>  <MolWeight> (248)
299.49188

>  <Cat> (248)
S4708

>  <Name> (248)
Palmitoylethanolamide

>  <Synonyms> (248)
Palmidrol|N-palmitoylethanolamine

>  <Target> (248)
PPAR

>  <Form> (248)
Free Base

>  <CAS> (248)
544-31-0

>  <URL> (248)
http://www.selleckchem.com/products/palmitoylethanolamide.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/12131911322D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (249)
249

>  <Formula> (249)
C21H26ClN3OS

>  <MolWeight> (249)
403.96864

>  <Cat> (249)
S4731

>  <Name> (249)
Perphenazine

>  <Synonyms> (249)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (249)
Dopamine Receptor

>  <Form> (249)
Free Base

>  <CAS> (249)
58-39-9

>  <URL> (249)
http://www.selleckchem.com/products/perphenazine.html

$$$$
Prochlorperazine dimaleate salt.cdx
csChFnd80/12131911322D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8816    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9805    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1899    7.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7734    7.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7756    8.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9849    9.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1921    8.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9871   11.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9784    5.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6895    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2753    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6917    3.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868    5.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4780    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  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
  1 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  2  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  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
 26 33  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 34 41  2  0  0  0  0
M  END
>  <Mol_ID> (250)
250

>  <Formula> (250)
C28H32ClN3O8S

>  <MolWeight> (250)
606.08698

>  <Cat> (250)
S4631

>  <Name> (250)
Prochlorperazine dimaleate salt

>  <Synonyms> (250)
Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (250)
Dopamine Receptor

>  <Form> (250)
dimaleate

>  <CAS> (250)
30718

>  <URL> (250)
http://www.selleckchem.com/products/prochlorperazine.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/12131911322D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.1664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  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  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C12H16ClN

>  <MolWeight> (251)
209.71514

>  <Cat> (251)
S4732

>  <Name> (251)
MPTP hydrochloride

>  <Synonyms> (251)
N/A

>  <Target> (251)
Dopamine Receptor

>  <Form> (251)
hydrochloride

>  <CAS> (251)
23007-85-4

>  <URL> (251)
http://www.selleckchem.com/products/mptp-hydrochloride.html

$$$$
S4749 Citalopram HBr.cdx
csChFnd80/12131911322D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.1812    5.1159    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    2.1544    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  3  0  0  0  0
M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C20H22BrFN2O

>  <MolWeight> (252)
405.3038832

>  <Cat> (252)
S4749

>  <Name> (252)
Citalopram HBr

>  <Synonyms> (252)
Nitalapram HBr, Prepram HBr, Bonitrile HBr, Lu 10-171 HBr

>  <Target> (252)
5-HT Receptor

>  <Form> (252)
hydrobromide

>  <CAS> (252)
59729-32-7

>  <URL> (252)
http://www.selleckchem.com/products/citalopram-hbr.html

$$$$
S4748 Ondansetron HCl.cdx
csChFnd80/12131911322D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.5550    3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550    2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    3.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    5.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657    1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    3.9228    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7693    6.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    3.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    5.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    4.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4117    3.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5487    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6880    4.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9192    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5051    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6192    3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (253)
253

>  <Formula> (253)
C18H24ClN3O3

>  <MolWeight> (253)
365.85446

>  <Cat> (253)
S4748

>  <Name> (253)
Ondansetron Hydrochloride Dihydrate

>  <Synonyms> (253)
N/A

>  <Target> (253)
5-HT Receptor

>  <Form> (253)
hydrochloride

>  <CAS> (253)
103639-04-9

>  <URL> (253)
http://www.selleckchem.com/products/ondansetron-hcl.html

$$$$
S4751 Cisapride.cdx
csChFnd80/12131911322D

 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> (254)
254

>  <Formula> (254)
C23H31ClFN3O5

>  <MolWeight> (254)
483.9607432

>  <Cat> (254)
S4751

>  <Name> (254)
Cisapride hydrate

>  <Synonyms> (254)
Propulsid, Alimix, Propulsin, Enteropride, Kinestase

>  <Target> (254)
5-HT Receptor

>  <Form> (254)
hydrate

>  <CAS> (254)
260779-88-2

>  <URL> (254)
http://www.selleckchem.com/products/cisapride.html

$$$$
S3696 PTP Inhibitor I.cdx
csChFnd80/12131911322D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6288    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    4.2170    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
    7.2468    2.8061    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (255)
255

>  <Formula> (255)
C8H7BrO2

>  <MolWeight> (255)
215.04398

>  <Cat> (255)
S3696

>  <Name> (255)
PTP Inhibitor I

>  <Synonyms> (255)
¦Á-Bromo-4-hydroxyacetophenone,SHP-1 Inhibitor II

>  <Target> (255)
protein tyrosine phosphatase

>  <Form> (255)
free base

>  <CAS> (255)
2491-38-5

>  <URL> (255)
http://www.selleckchem.com/products/ptp-inhibitor-i.html

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/12131911322D

 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> (256)
256

>  <Formula> (256)
C15H10O3

>  <MolWeight> (256)
238.2381

>  <Cat> (256)
S3634

>  <Name> (256)
6-Hydroxyflavone (6-HF)

>  <Synonyms> (256)
N/A

>  <Target> (256)
GABAA receptors

>  <Form> (256)
free base

>  <CAS> (256)
6665-83-4

>  <URL> (256)
http://www.selleckchem.com/products/6-hydroxyflavone-6-hf.html

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/12131911322D

 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> (257)
257

>  <Formula> (257)
C7H5NO4

>  <MolWeight> (257)
167.1189

>  <Cat> (257)
S3624

>  <Name> (257)
Quinolinic acid

>  <Synonyms> (257)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (257)
NMDAR

>  <Form> (257)
free base

>  <CAS> (257)
89-00-9

>  <URL> (257)
http://www.selleckchem.com/products/quinolinic-acid.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/12131911322D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (258)
258

>  <Formula> (258)
C11H14ClN

>  <MolWeight> (258)
195.68856

>  <Cat> (258)
S3690

>  <Name> (258)
Pargyline hydrochloride

>  <Synonyms> (258)
Pargylamine hydrochloride

>  <Target> (258)
monoamine oxidase (MAO)-B

>  <Form> (258)
hydrochloride 

>  <CAS> (258)
306-07-0

>  <URL> (258)
http://www.selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3640 Methoxyphenamine (Hydrochloride).cdx
csChFnd80/12131911322D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0024    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    4.1610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (259)
259

>  <Formula> (259)
C11H18ClNO

>  <MolWeight> (259)
215.71972

>  <Cat> (259)
S3640

>  <Name> (259)
Methoxyphenamine Hydrochloride

>  <Synonyms> (259)
2-methoxy-N-methylamphetamine Hydrochloride, OMMA Hydrochloride

>  <Target> (259)
 ¦Â-adrenergic receptor

>  <Form> (259)
hydrochloride

>  <CAS> (259)
1347292

>  <URL> (259)
http://www.selleckchem.com/products/methoxyphenamine-hydrochloride.html

$$$$
S3727 Vilanterol Trifenate.cdx
csChFnd80/12131911322D

 54 57  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    4.2000    0.0000 Cl  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    0.0000    0.0000 Cl  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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    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
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627    7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7627    7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4627    8.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7627    9.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627    9.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6627    8.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578    8.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2578    8.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578    9.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578    6.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702   10.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702   11.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578   12.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454   11.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454   10.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454    6.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454    4.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702    4.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702    6.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9554    9.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9554    7.1723    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
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  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
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 41  1  0  0  0  0
 42 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 42  1  0  0  0  0
 40 53  2  0  0  0  0
 40 54  1  0  0  0  0
M  END
>  <Mol_ID> (260)
260

>  <Formula> (260)
C44H49Cl2NO7

>  <MolWeight> (260)
774.76836

>  <Cat> (260)
S3727

>  <Name> (260)
Vilanterol Trifenate

>  <Synonyms> (260)
GW642444M Trifenate

>  <Target> (260)
¦Â2-adrenoceptor

>  <Form> (260)
trifenatate

>  <CAS> (260)
503070-58-4

>  <URL> (260)
http://www.selleckchem.com/products/vilanterol-trifenate.html

$$$$
S3656 Piribedil.cdx
csChFnd80/12131911322D

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.9049    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2369    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2351    2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  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  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (261)
261

>  <Formula> (261)
C16H18N4O2

>  <MolWeight> (261)
298.33972

>  <Cat> (261)
S3656

>  <Name> (261)
Piribedil

>  <Synonyms> (261)
Trivastal, Trivastan

>  <Target> (261)
D3 receptor,adrenoceptor ¦Á2,D2 receptor

>  <Form> (261)
free base

>  <CAS> (261)
622744

>  <URL> (261)
http://www.selleckchem.com/products/piribedil.html

$$$$
S3663 Afloqualone.cdx
csChFnd80/12131911322D

 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> (262)
262

>  <Formula> (262)
C16H14FN3O

>  <MolWeight> (262)
283.3002632

>  <Cat> (262)
S3663

>  <Name> (262)
Afloqualone

>  <Synonyms> (262)
HQ-495

>  <Target> (262)
GABAA ¦Â receptor

>  <Form> (262)
free base

>  <CAS> (262)
56287-74-2

>  <URL> (262)
http://www.selleckchem.com/products/afloqualone.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/12131911322D

 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> (263)
263

>  <Formula> (263)
C7H22Cl3N3

>  <MolWeight> (263)
254.62868

>  <Cat> (263)
S3653

>  <Name> (263)
Spermidine trihydrochloride

>  <Synonyms> (263)
 	4-Azaoctamethylenediamine trihydrochloride

>  <Target> (263)
NMDAR,Autophagy

>  <Form> (263)
trihydrochloride

>  <CAS> (263)
334-50-9

>  <URL> (263)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/12131911322D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    1.2124    1.4000    0.0000 S   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
    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
    6.0622    5.6000    0.0000 O   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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 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    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
   13.3368    4.2000    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
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2468    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 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
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 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
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (264)
264

>  <Formula> (264)
C22H24O4S

>  <MolWeight> (264)
384.48856

>  <Cat> (264)
S3720

>  <Name> (264)
Elafibranor

>  <Synonyms> (264)
GFT505

>  <Target> (264)
PPAR¦Á,PPAR¦Ä

>  <Form> (264)
free base

>  <CAS> (264)
923978-27-2

>  <URL> (264)
http://www.selleckchem.com/products/elafibranor.html

$$$$
S3723 Ramosetron  Hydrochloride.cdx
csChFnd80/12131911322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7486    2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    4.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    3.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4478    3.0041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2402    0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    5.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527    2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495    4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8682    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    5.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8743    4.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1977    2.5629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077    4.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0256    3.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4273    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  6  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
>  <Mol_ID> (265)
265

>  <Formula> (265)
C17H18ClN3O

>  <MolWeight> (265)
315.79732

>  <Cat> (265)
S3723

>  <Name> (265)
Ramosetron Hydrochloride

>  <Synonyms> (265)
YM-060

>  <Target> (265)
5-HT3 receptor

>  <Form> (265)
hydrochloride

>  <CAS> (265)
132907-72-3

>  <URL> (265)
http://www.selleckchem.com/products/ramosetron-hydrochloride.html

$$$$
S3706 Sarpogrelate hydrochloride.cdx
csChFnd80/12131911322D

 32 32  0  0  0  0  0  0  0  0999 V2000
   10.9123    2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    2.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507    2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    2.8652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5525    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    2.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7457    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5525    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475    5.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9214    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7019    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475    6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9214    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1230    5.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3424    4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    0.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3719    1.4169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (266)
266

>  <Formula> (266)
C24H32ClNO6

>  <MolWeight> (266)
465.96698

>  <Cat> (266)
S3706

>  <Name> (266)
Sarpogrelate hydrochloride

>  <Synonyms> (266)
MCI-9042

>  <Target> (266)
5-HT2A, 5-HT2C, 5-HT2B

>  <Form> (266)
hydrochloride

>  <CAS> (266)
135159-51-2

>  <URL> (266)
http://www.selleckchem.com/products/sarpogrelate-hydrochloride.html

$$$$
S3716 Flibanserin.cdx
csChFnd80/12131911322D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4263    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    2.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    1.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    3.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    5.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180    1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1677    2.1158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9120    3.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8847    2.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2431    3.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6290    4.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2158    2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9873    4.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5740    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9600    3.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3731    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7189    5.7762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7589    7.5078    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273    6.5479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (267)
267

>  <Formula> (267)
C20H21F3N4O

>  <MolWeight> (267)
390.4021496

>  <Cat> (267)
S3716

>  <Name> (267)
Flibanserin

>  <Synonyms> (267)
BIMT-17, BIMT-17-BS

>  <Target> (267)
5-HT1A receptor.D4 receptor,5-HT2A receptor

>  <Form> (267)
free base

>  <CAS> (267)
167933-07-5

>  <URL> (267)
http://www.selleckchem.com/products/flibanserin.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/12131911322D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    2.4488    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    0.9175    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
A   16
?xHCl?
A   17
?xH2O?
M  END
>  <Mol_ID> (268)
268

>  <Formula> (268)
C13H14N2R2

>  <MolWeight> (268)
198.26366

>  <Cat> (268)
S3639

>  <Name> (268)
Tacrine hydrochloride hydrate

>  <Synonyms> (268)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (268)
cholinesterase

>  <Form> (268)
hydrochloride hydrate

>  <CAS> (268)
206658-92-6

>  <URL> (268)
http://www.selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S3664 Flupenthixol dihydrochloride.cdx
csChFnd80/12131911322D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.6533    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5031    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5031    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2906    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5031    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9279    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6533    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   26.1463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.1463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 13 26  1  0  0  0  0
 16 27  1  0  0  0  0
 12 13  2  0  0  0  0
  4 10  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (269)
269

>  <Formula> (269)
C23H27Cl2F3N2OS

>  <MolWeight> (269)
507.4394896

>  <Cat> (269)
S3664

>  <Name> (269)
Flupenthixol dihydrochloride

>  <Synonyms> (269)
N/A

>  <Target> (269)
dopamine receptors

>  <Form> (269)
dihydrochloride

>  <CAS> (269)
51529-01-2

>  <URL> (269)
http://www.selleckchem.com/products/flupenthixol-dihydrochloride.html

$$$$
S4760 (2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD.cdx
csChFnd80/12131911322D

105112  0  0  0  0  0  0  0  0999 V2000
   11.8637    7.0777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8637    8.3643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6448    6.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9136    6.3211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1731    8.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7462    9.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482    6.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1552    6.9080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8795    4.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2566    8.1948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3266    2.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128    8.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2966    6.2533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3064    6.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6002    8.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3087    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597    8.9172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0551    6.7503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3871    4.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8031   10.3510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8550    1.6030    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9195    8.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8678   10.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    5.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7534   11.0846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1013   10.7910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3064    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3743    2.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    8.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    5.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9455   12.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4665   10.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3946   12.1797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1285    9.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732   10.1589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9733    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   13.0375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0267    8.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5915   12.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   11.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   10.4525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7883    3.3412    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.4466   14.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2462    7.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375   12.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6460   11.7957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0931    9.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7693   15.5319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3882    6.0277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5944   12.7439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8180   13.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   12.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148   15.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3563   16.7511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9751    4.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1013    6.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315   14.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   13.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6019   16.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8278   14.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6002   17.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6883   16.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   15.3627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7565   14.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2566   17.7557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4896   15.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   19.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4681   15.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   16.6384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2420   16.4463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7601   18.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8667   15.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4727   15.9497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7119   17.5979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4430   17.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   16.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   18.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233   18.9073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8330   17.5638    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0551   17.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7937   15.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   18.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3672   17.9252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5250   20.2167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5573   18.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9844   17.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597   18.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940   19.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1367   17.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0670   16.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1029   20.2167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1571   21.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482   18.8396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3732   20.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2566   21.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0192   21.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716   22.3837    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.8257   21.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   23.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281   23.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0110   22.2823    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.3540   22.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   23.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
 10  5  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  1  1  0  0  0
  8 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  1  0  0  0
 20 15  1  1  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  6  0  0  0
 18 24  1  6  0  0  0
 18 22  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  1  0  0  0
 23 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  6  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 37 31  1  1  0  0  0
 32 38  1  0  0  0  0
 33 39  1  1  0  0  0
 33 37  1  0  0  0  0
 35 40  1  1  0  0  0
 35 41  1  0  0  0  0
 36 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  1  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 50 43  1  1  0  0  0
 44 51  1  0  0  0  0
 45 52  1  0  0  0  0
 45 53  1  6  0  0  0
 46 54  1  6  0  0  0
 46 52  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 51 57  1  0  0  0  0
 51 58  1  0  0  0  0
 52 59  1  1  0  0  0
 53 60  1  0  0  0  0
 55 61  1  0  0  0  0
 55 62  1  6  0  0  0
 56 63  1  0  0  0  0
 56 64  1  6  0  0  0
 59 65  1  0  0  0  0
 60 66  1  0  0  0  0
 67 61  1  1  0  0  0
 62 68  1  0  0  0  0
 63 69  1  1  0  0  0
 63 67  1  0  0  0  0
 65 70  1  1  0  0  0
 65 71  1  0  0  0  0
 66 72  1  0  0  0  0
 67 73  1  0  0  0  0
 68 74  1  0  0  0  0
 70 75  1  0  0  0  0
 71 76  1  0  0  0  0
 71 77  1  1  0  0  0
 72 78  1  0  0  0  0
 72 79  1  0  0  0  0
 80 73  1  1  0  0  0
 74 81  1  0  0  0  0
 75 82  1  0  0  0  0
 75 83  1  6  0  0  0
 76 84  1  6  0  0  0
 76 82  1  0  0  0  0
 80 85  1  0  0  0  0
 80 86  1  0  0  0  0
 81 87  1  0  0  0  0
 81 88  1  0  0  0  0
 82 89  1  1  0  0  0
 83 90  1  0  0  0  0
 85 91  1  0  0  0  0
 85 92  1  6  0  0  0
 86 93  1  0  0  0  0
 86 94  1  6  0  0  0
 89 95  1  0  0  0  0
 90 96  1  0  0  0  0
 95 91  1  1  0  0  0
 92 97  1  0  0  0  0
 93 98  1  1  0  0  0
 93 95  1  0  0  0  0
 96 99  1  0  0  0  0
 97100  1  0  0  0  0
 99101  1  0  0  0  0
 99102  1  0  0  0  0
100103  1  0  0  0  0
103104  1  0  0  0  0
103105  1  0  0  0  0
M  END
>  <Mol_ID> (270)
270

>  <Formula> (270)
C63H112O42

>  <MolWeight> (270)
1541.53818

>  <Cat> (270)
S4760

>  <Name> (270)
(2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD)

>  <Synonyms> (270)
HP-¦Â-cyclodextrin

>  <Target> (270)
amyloid-¦Â aggregation

>  <Form> (270)
free base

>  <CAS> (270)
128446-35-5

>  <URL> (270)
http://www.selleckchem.com/products/2-hydroxypropyl-beta-cyclodextrin-hp-beta-cd.html

$$$$
S3643 Amitraz.cdx
csChFnd80/12131911322D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6464    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    4.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    2.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (271)
271

>  <Formula> (271)
C19H23N3

>  <MolWeight> (271)
293.40602

>  <Cat> (271)
S3643

>  <Name> (271)
Amitraz

>  <Synonyms> (271)
NSC 324552

>  <Target> (271)
¦Á2 adrenergic receptor

>  <Form> (271)
free base

>  <CAS> (271)
33089-61-1

>  <URL> (271)
http://www.selleckchem.com/products/amitraz.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/12131911322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811    1.1620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (272)
272

>  <Formula> (272)
C16H18ClNO3

>  <MolWeight> (272)
307.77202

>  <Cat> (272)
S3960

>  <Name> (272)
Higenamine hydrochloride

>  <Synonyms> (272)
Higenamine hydrochloride

>  <Target> (272)
¦Â2-adrenoceptor,¦Á1-adrenoceptor

>  <Form> (272)
hydrochloride

>  <CAS> (272)
11041-94-4

>  <URL> (272)
http://www.selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3835 Loganin.cdx
csChFnd80/12131911322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  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 O   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    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (273)
273

>  <Formula> (273)
C17H26O10

>  <MolWeight> (273)
390.38234

>  <Cat> (273)
S3835

>  <Name> (273)
Loganin

>  <Synonyms> (273)
Loganoside

>  <Target> (273)
AChE,BACE1,BChE

>  <Form> (273)
free base

>  <CAS> (273)
18524-94-2

>  <URL> (273)
http://www.selleckchem.com/products/loganin.html

$$$$
S3784 Obacunone.cdx
csChFnd80/12131911322D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    1.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    5.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305    3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    7.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    9.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953    9.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    1.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    2.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344    4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  6  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (274)
274

>  <Formula> (274)
C26H30O7

>  <MolWeight> (274)
454.5122

>  <Cat> (274)
S3784

>  <Name> (274)
Obacunone

>  <Synonyms> (274)
N/A

>  <Target> (274)
Nrf2,Aromatase

>  <Form> (274)
free base

>  <CAS> (274)
751-03-1

>  <URL> (274)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/12131911322D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    4.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    4.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (275)
275

>  <Formula> (275)
C20H20O4

>  <MolWeight> (275)
324.3704

>  <Cat> (275)
S3786

>  <Name> (275)
Glabridin

>  <Synonyms> (275)
Q-100692, KB-289522, LS-176045

>  <Target> (275)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (275)
free base

>  <CAS> (275)
59870-68-7

>  <URL> (275)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/12131911322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  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
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (276)
276

>  <Formula> (276)
C21H22O4

>  <MolWeight> (276)
338.39698

>  <Cat> (276)
S3878

>  <Name> (276)
Bavachinin

>  <Synonyms> (276)
7-O-Methylbavachin

>  <Target> (276)
PPAR

>  <Form> (276)
free base

>  <CAS> (276)
19879-30-2

>  <URL> (276)
http://www.selleckchem.com/products/bavachinin.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/12131911322D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6388    5.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4277    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.4904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6388    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    5.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    5.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    7.2893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    8.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    0.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934    9.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   10.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   11.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   11.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644   12.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694   10.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8832   13.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901   10.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509   12.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   14.5872    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    3.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    7.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  1  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
  5 32  1  0  0  0  0
M  END
>  <Mol_ID> (277)
277

>  <Formula> (277)
C24H26BrN3O3

>  <MolWeight> (277)
484.38554

>  <Cat> (277)
S4797

>  <Name> (277)
Nicergoline

>  <Synonyms> (277)
N/A

>  <Target> (277)
Androgen Receptor

>  <Form> (277)
free base

>  <CAS> (277)
27848-84-6

>  <URL> (277)
http://www.selleckchem.com/products/nicergoline.html

$$$$
S3866 Galanthamine.cdx
csChFnd80/12131911322D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9209    2.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6020    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1920    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7722    5.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
 21  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 21  1  1  0  0  0  0
  1 22  1  6  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (278)
278

>  <Formula> (278)
C17H21NO3

>  <MolWeight> (278)
287.35354

>  <Cat> (278)
S3866

>  <Name> (278)
Galanthamine

>  <Synonyms> (278)
Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (278)
acetylcholinesterase

>  <Form> (278)
free base

>  <CAS> (278)
357-70-0

>  <URL> (278)
http://www.selleckchem.com/products/galanthamine.html

$$$$
S3868 Harmine.cdx
csChFnd80/12131911322D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (279)
279

>  <Formula> (279)
C13H12N2O

>  <MolWeight> (279)
212.24718

>  <Cat> (279)
S3868

>  <Name> (279)
Harmine

>  <Synonyms> (279)
telepathine

>  <Target> (279)
PPAR¦Ã,MAO-A

>  <Form> (279)
free base

>  <CAS> (279)
442-51-3

>  <URL> (279)
http://www.selleckchem.com/products/harmine.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/12131911322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6380    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    6.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (280)
280

>  <Formula> (280)
C9H10N4O4

>  <MolWeight> (280)
238.2001

>  <Cat> (280)
S3988

>  <Name> (280)
Theophylline-7-acetic acid

>  <Synonyms> (280)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (280)
adenosine receptor

>  <Form> (280)
free base

>  <CAS> (280)
652-37-9

>  <URL> (280)
http://www.selleckchem.com/products/theophylline-7-acetic.html

$$$$
S4817 Atenolol.cdx
csChFnd80/12131911322D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (281)
281

>  <Formula> (281)
C14H22N2O3

>  <MolWeight> (281)
266.33608

>  <Cat> (281)
S4817

>  <Name> (281)
Atenolol

>  <Synonyms> (281)
Tenormin, Normiten, Blokium

>  <Target> (281)
¦Â1 receptor,¦Â2 receptor

>  <Form> (281)
free base

>  <CAS> (281)
29122-68-7

>  <URL> (281)
http://www.selleckchem.com/products/atenolol.html

$$$$
S4838 Acotiamide hydrochloride.cdx
csChFnd80/12131911322D

 35 32  0  0  0  0  0  0  0  0999 V2000
   18.5444    4.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7568    5.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5444    3.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9760    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1901    5.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1901    6.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9822    7.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7720    6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9760    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9822    8.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1946    9.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4025    7.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4025    8.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    4.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8379    5.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8837    4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5870    3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531    3.2610    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3294    5.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    2.4110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4484    2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4902    3.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    3.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3159    4.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741    3.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6661    3.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4918    4.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9255    5.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7225    1.0235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   18.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   18.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    8.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  2  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 14 19  1  0  0  0  0
 16 30  1  0  0  0  0
 19  1  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (282)
282

>  <Formula> (282)
C21H37ClN4O8S

>  <MolWeight> (282)
541.05848

>  <Cat> (282)
S4838

>  <Name> (282)
Acotiamide hydrochloride

>  <Synonyms> (282)
YM-443 HCl, Z-338 HCl

>  <Target> (282)
acetylcholinesterase

>  <Form> (282)
hydrochloride trihydrate

>  <CAS> (282)
773092-05-0

>  <URL> (282)
http://www.selleckchem.com/products/acotiamide-hydrochloride.html

$$$$
S4990 TBHQ.cdx
csChFnd80/12131911322D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (283)
283

>  <Formula> (283)
C10H14O2

>  <MolWeight> (283)
166.21696

>  <Cat> (283)
S4990

>  <Name> (283)
TBHQ

>  <Synonyms> (283)
Tert-butylhydroquinone

>  <Target> (283)
Nrf2

>  <Form> (283)
free base

>  <CAS> (283)
1948-33-0

>  <URL> (283)
http://selleckchem.com/products/tbhq.html

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/12131911322D

 93100  0  0  0  0  0  0  0  0999 V2000
    4.5613   14.4527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5613   13.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6915   15.5552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8965   14.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   13.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   12.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   12.7434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   16.7181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5084   14.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   16.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   16.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   14.2301    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
    4.6321   10.8926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275   11.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   11.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   18.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   15.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686   17.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362   13.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    9.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    9.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   12.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899   10.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   18.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   15.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   17.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2632   16.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8169   18.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    8.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   13.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3640   11.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583    9.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   19.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4463   17.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5768   15.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5678   10.4577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6474   12.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   20.4704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657   20.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5184   16.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5084   18.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8597   18.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9825   15.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    6.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    8.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6196   11.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7297    9.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0329   12.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8836   16.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2150   19.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7005   13.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    5.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9443   11.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6713   10.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0950    8.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0253   18.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2566   20.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902   20.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    4.6523    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2566    7.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4010   18.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    3.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    5.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6119    7.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239    6.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8054   19.7826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3618   17.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    2.6095    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.9443    1.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    1.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    3.4085    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2389    2.1035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5525    3.4490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4122    1.3855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9280    3.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    4.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    2.3261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5439    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    5.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485    1.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9218    2.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0823    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9937    1.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1846    3.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4779    0.3743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3289    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5198    4.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6019    3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7724    5.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9165    3.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   13.9065    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 93  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  2  0  0  0  0
  8 16  1  6  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  1  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 20 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  2  0  0  0  0
 23 32  2  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
 29 37  1  0  0  0  0
 32 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  2  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  1  0  0  0
 35 44  1  0  0  0  0
 36 45  1  0  0  0  0
 37 46  1  0  0  0  0
 37 47  2  0  0  0  0
 38 48  1  0  0  0  0
 38 49  1  6  0  0  0
 39 50  2  0  0  0  0
 42 51  1  6  0  0  0
 42 45  1  0  0  0  0
 43 52  1  0  0  0  0
 45 53  2  0  0  0  0
 46 54  1  0  0  0  0
 48 55  1  0  0  0  0
 48 56  1  0  0  0  0
 48 50  1  0  0  0  0
 49 57  1  0  0  0  0
 50 53  1  0  0  0  0
 51 58  1  0  0  0  0
 52 59  1  0  0  0  0
 52 60  2  0  0  0  0
 54 61  1  0  0  0  0
 57 62  1  0  0  0  0
 58 63  1  0  0  0  0
 61 64  1  0  0  0  0
 61 65  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  2  0  0  0  0
 63 68  1  0  0  0  0
 63 69  2  0  0  0  0
 64 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  2  0  0  0  0
 70 73  1  0  0  0  0
 74 71  1  6  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 75 77  1  0  0  0  0
 75 78  1  1  0  0  0
 76 79  1  0  0  0  0
 76 80  1  6  0  0  0
 77 79  1  0  0  0  0
 78 81  1  0  0  0  0
 79 82  1  6  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
 83 85  2  0  0  0  0
 83 86  1  0  0  0  0
 84 87  2  0  0  0  0
 85 88  1  0  0  0  0
 85 87  1  0  0  0  0
 86 89  2  0  0  0  0
 88 90  2  0  0  0  0
 89 91  1  0  0  0  0
 89 90  1  0  0  0  0
 90 92  1  0  0  0  0
M  END
>  <Mol_ID> (284)
284

>  <Formula> (284)
C63H91CoN13O14P

>  <MolWeight> (284)
1344.382301

>  <Cat> (284)
S4994

>  <Name> (284)
Methylcobalamin

>  <Synonyms> (284)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (284)
Vitamin

>  <Form> (284)
inner salt

>  <CAS> (284)
13422-55-4

>  <URL> (284)
http://selleckchem.com/products/methylcobalamin.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/12131911322D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (285)
285

>  <Formula> (285)
C9H13N3O

>  <MolWeight> (285)
179.21902

>  <Cat> (285)
S4856

>  <Name> (285)
Iproniazid

>  <Synonyms> (285)
Marsilid, Iprazid

>  <Target> (285)
MAO

>  <Form> (285)
free base

>  <CAS> (285)
54-92-2

>  <URL> (285)
http://selleckchem.com/products/Iproniazid.html

$$$$
S4932 Proxyphylline.cdx
csChFnd80/12131911322D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6401    3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    1.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    5.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    5.6013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    6.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (286)
286

>  <Formula> (286)
C10H14N4O3

>  <MolWeight> (286)
238.24316

>  <Cat> (286)
S4932

>  <Name> (286)
Proxyphylline

>  <Synonyms> (286)
Monophylline, Spasmolysin

>  <Target> (286)
Adenosine Receptor

>  <Form> (286)
free base

>  <CAS> (286)
603-00-9

>  <URL> (286)
http://selleckchem.com/products/proxyphylline.html

$$$$
S4892 Phenibut.cdx
csChFnd80/12131911322D

 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> (287)
287

>  <Formula> (287)
C10H13NO2

>  <MolWeight> (287)
179.21572

>  <Cat> (287)
S4892

>  <Name> (287)
Phenibut

>  <Synonyms> (287)
Aminophenylbutyric acid, Fenibut, Fenigam, Phenigam, Phenybut, PhGABA, ¦Â-Phenyl-¦Ã-aminobutyric acid

>  <Target> (287)
GABA Receptor

>  <Form> (287)
free base

>  <CAS> (287)
1078-21-3

>  <URL> (287)
http://selleckchem.com/products/phenibut.html

$$$$
S4839 Mosapride.cdx
csChFnd80/12131911322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6390    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    4.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    6.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883    2.0999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4883    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    4.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    8.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    7.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5502    8.4008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (288)
288

>  <Formula> (288)
C21H25ClFN3O3

>  <MolWeight> (288)
421.8929032

>  <Cat> (288)
S4839

>  <Name> (288)
Mosapride

>  <Synonyms> (288)
N/A

>  <Target> (288)
5-HT Receptor

>  <CAS> (288)
112885-41-3

>  <URL> (288)
http://selleckchem.com/products/mosapride.html

$$$$
Sodium valproate.cdx
csChFnd80/12131911322D

 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> (289)
289

>  <Formula> (289)
C8H15NaO2

>  <MolWeight> (289)
166.19327

>  <Cat> (289)
S1168

>  <Name> (289)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (289)
N/A 

>  <Target> (289)
GABA Receptor, HDAC

>  <CAS> (289)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (289)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
Propranolol HCl.cdx
csChFnd80/12131911322D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C16H22ClNO2

>  <MolWeight> (290)
295.80438

>  <Cat> (290)
S4076

>  <Name> (290)
Propranolol HCl

>  <Synonyms> (290)
N/A

>  <Target> (290)
Adrenergic Receptor

>  <Form> (290)
Hydrochloride

>  <CAS> (290)
318-98-9

>  <URL> (290)
http://www.selleckchem.com/products/propranolol-hcl.html

$$$$
(R)-baclofen.cdx
csChFnd80/12131911322D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (291)
291

>  <Formula> (291)
C10H12ClNO2

>  <MolWeight> (291)
213.66078

>  <Cat> (291)
S3072

>  <Name> (291)
(R)-baclofen

>  <Synonyms> (291)
N/A

>  <Target> (291)
GABA Receptor

>  <Form> (291)
Free Base

>  <CAS> (291)
69308-37-8

>  <URL> (291)
http://www.selleckchem.com/products/r-baclofen.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/12131911322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8413    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2497    6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6191    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3191    7.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3823    8.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7186    2.2578    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
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (292)
292

>  <Formula> (292)
C19H22ClN5O4

>  <MolWeight> (292)
419.86208

>  <Cat> (292)
S1424

>  <Name> (292)
Prazosin HCl

>  <Synonyms> (292)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (292)
Others

>  <Form> (292)
Hydrochloride

>  <CAS> (292)
19237-84-4

>  <URL> (292)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
Vinpocetine.cdx
csChFnd80/12131911322D

 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
    2.4169    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0558    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    3.5025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4807    4.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    6.3025    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
    6.0538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    4.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 14 20  1  0  0  0  0
 20 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
 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> (293)
293

>  <Formula> (293)
C22H26N2O2

>  <MolWeight> (293)
350.45404

>  <Cat> (293)
S2110

>  <Name> (293)
Vinpocetine (Cavinton)

>  <Synonyms> (293)
N/A

>  <Target> (293)
Sodium Channel

>  <Form> (293)
Free Base

>  <CAS> (293)
42971-09-5

>  <URL> (293)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/12131911322D

 36 39  0  0  0  0  0  0  0  0999 V2000
    9.1765    7.5414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8962    8.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3030    8.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0142    7.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2978    6.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8697    6.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0801    8.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3991    7.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8270    9.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0931    6.6641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4052    7.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4842    6.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5655    5.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004    4.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    6.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    7.5276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    8.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880    8.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7765    7.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768    4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759    2.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    3.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    5.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    5.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4759    2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7175    2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7194    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9299    2.7735    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0868    3.4124    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
  4  7  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 16 21  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 27  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 15 22  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
 30 35  1  0  0  0  0
 14 29  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (294)
294

>  <Formula> (294)
C25H26Cl3N7O

>  <MolWeight> (294)
546.87924

>  <Cat> (294)
S8012

>  <Name> (294)
CP-945598 HCl

>  <Synonyms> (294)
N/A

>  <Target> (294)
Cannabinoid Receptor

>  <Form> (294)
Hydrochloride

>  <CAS> (294)
686347-12-6

>  <URL> (294)
http://www.selleckchem.com/products/cp-945598-hcl.html

$$$$
Lu AA21004(vortioxetine).cdx
csChFnd80/12131911322D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 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    6.3000    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
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    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
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1676    0.4165    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
  5  8  1  0  0  0  0
  4  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (295)
295

>  <Formula> (295)
C18H23BrN2S

>  <MolWeight> (295)
379.35762

>  <Cat> (295)
S8021

>  <Name> (295)
Vortioxetine (Lu AA21004) hydrobromide

>  <Synonyms> (295)
N/A

>  <Target> (295)
5-HT Receptor

>  <Form> (295)
Hydrobromide

>  <CAS> (295)
960203-27-4

>  <URL> (295)
http://www.selleckchem.com/products/vortioxetine-lu-aa21004-hydrobromide.html

$$$$
GW 0742.cdx
csChFnd80/12131911322D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.8097    7.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188    5.1809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    6.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466    7.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    5.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    7.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    5.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0664    4.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2771    4.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3306    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8473    2.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9355    1.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    7.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5841    5.2871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9779    4.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.6765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5401    2.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6721    4.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2424    2.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    3.8666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6375    1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4525    3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2805    7.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3733    4.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
 13  4  1  0  0  0  0
  5 10  2  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
 21  6  1  0  0  0  0
 22  6  1  0  0  0  0
 23  6  1  0  0  0  0
 30  7  1  0  0  0  0
  8 11  2  0  0  0  0
 27  8  1  0  0  0  0
 11  9  1  0  0  0  0
 17  9  2  0  0  0  0
 10 17  1  0  0  0  0
 12 19  2  0  0  0  0
 31 12  1  0  0  0  0
 12 15  1  0  0  0  0
 18 13  1  0  0  0  0
 14 26  1  0  0  0  0
 20 14  2  0  0  0  0
 28 14  1  0  0  0  0
 15 24  2  0  0  0  0
 16 15  1  0  0  0  0
 26 16  1  0  0  0  0
 25 18  1  0  0  0  0
 19 25  1  0  0  0  0
 24 29  1  0  0  0  0
 29 25  2  0  0  0  0
M  END
>  <Mol_ID> (296)
296

>  <Formula> (296)
C21H17F4NO3S2

>  <MolWeight> (296)
471.4881928

>  <Cat> (296)
S8020

>  <Name> (296)
GW0742

>  <Synonyms> (296)
N/A

>  <Target> (296)
PPAR

>  <Form> (296)
Free Base

>  <CAS> (296)
317318-84-6

>  <URL> (296)
http://www.selleckchem.com/products/gw0742.html

$$$$
PRX-08066 maleate.cdx
csChFnd80/12131911322D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.2798    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5798    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1798    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4798    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5798    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1798    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6750    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    7.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2953    5.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2953    4.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705    4.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705    5.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    9.1727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5078    6.3727    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.2727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    5.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    5.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    6.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    4.2727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    5.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    5.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    4.2727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    7.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    6.6095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  3  0  0  0  0
 11 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 29 32  1  0  0  0  0
 33 35  1  0  0  0  0
 25 30  1  0  0  0  0
 22 25  1  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (297)
297

>  <Formula> (297)
C23H21ClFN5O4S

>  <MolWeight> (297)
517.9603432

>  <Cat> (297)
S8010

>  <Name> (297)
PRX-08066 Maleic acid

>  <Synonyms> (297)
N/A

>  <Target> (297)
5-HT Receptor

>  <Form> (297)
Maleate

>  <CAS> (297)
866206-55-5

>  <URL> (297)
http://www.selleckchem.com/products/prx-08066.html

$$$$
(+)-Bicuculline.cdx
csChFnd80/12131911322D

 29 34  0  0  0  0  0  0  0  0999 V2000
    5.4665    3.5168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0842    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    4.5450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7820    2.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    4.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    5.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    4.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199    6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    6.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776    5.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    2.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    3.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    0.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688    8.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    6.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    7.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    1.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    8.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    7.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    9.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    9.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    4.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084    3.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (298)
298

>  <Formula> (298)
C20H17NO6

>  <MolWeight> (298)
367.35208

>  <Cat> (298)
S7071

>  <Name> (298)
(+)-Bicuculline

>  <Synonyms> (298)
D-Bicuculline

>  <Target> (298)
GABA Receptor

>  <Form> (298)
Free Base

>  <CAS> (298)
485-49-4

>  <URL> (298)
http://www.selleckchem.com/products/bicuculline.html

$$$$
N-Methyl-D-aspartic acid£¨NMDA£©.cdx
csChFnd80/12131911322D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (299)
299

>  <Formula> (299)
C5H9NO4

>  <MolWeight> (299)
147.12926

>  <Cat> (299)
S7072

>  <Name> (299)
NMDA (N-Methyl-D-aspartic acid)

>  <Synonyms> (299)
N/A

>  <Target> (299)
GluR

>  <Form> (299)
Free Base

>  <CAS> (299)
6384-92-5

>  <URL> (299)
http://www.selleckchem.com/products/nmda-n-methyl-d-aspartic-acid.html

$$$$
WY 14643.cdx
csChFnd80/12131911322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0332    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    3.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    3.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    5.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    6.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    5.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    3.4716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    7.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    6.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    5.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1003    2.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (300)
300

>  <Formula> (300)
C14H14ClN3O2S

>  <MolWeight> (300)
323.79786

>  <Cat> (300)
S8029

>  <Name> (300)
WY 14643 (Pirinixic Acid)

>  <Synonyms> (300)
N/A

>  <Target> (300)
PPAR

>  <Form> (300)
Free Base

>  <CAS> (300)
50892-23-4

>  <URL> (300)
http://www.selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/12131911322D

 37 36  0  0  0  0  0  0  0  0999 V2000
    8.9399   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   11.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566   11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   12.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   11.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857   11.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   11.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    9.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.3065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 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
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (301)
301

>  <Formula> (301)
C24H40N2O10S

>  <MolWeight> (301)
548.6468

>  <Cat> (301)
S4127

>  <Name> (301)
Terbutaline Sulfate

>  <Synonyms> (301)
N/A

>  <Target> (301)
Adrenergic Receptor

>  <Form> (301)
Sulfate

>  <CAS> (301)
23031-32-5 

>  <URL> (301)
https://www.selleckchem.com/products/terbutaline-sulfate.html

$$$$
GSK3787.cdx
csChFnd80/12131911322D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4618    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.8927    0.0000 N   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
   10.8867    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0742    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    9.7879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 O   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    1.3976    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
    6.0496    2.1000    0.0000 N   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
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 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
  6  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 22 25  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
M  END
>  <Mol_ID> (302)
302

>  <Formula> (302)
C15H12ClF3N2O3S

>  <MolWeight> (302)
392.7805896

>  <Cat> (302)
S8025

>  <Name> (302)
GSK3787

>  <Synonyms> (302)
N/A

>  <Target> (302)
PPAR

>  <Form> (302)
Free Base

>  <CAS> (302)
188591-46-0

>  <URL> (302)
https://www.selleckchem.com/products/gsk3787.html

$$$$
Gabapentin hcl.cdx
csChFnd80/12131911322D

 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> (303)
303

>  <Formula> (303)
C9H18ClNO2

>  <MolWeight> (303)
207.69772

>  <Cat> (303)
S1338

>  <Name> (303)
Gabapentin Hydrochloride

>  <Synonyms> (303)
Gabarone, Neurontin

>  <Target> (303)
GABA Receptor

>  <Form> (303)
Hydrochloride

>  <CAS> (303)
60142-95-2

>  <URL> (303)
http://www.selleckchem.com/products/Gabapentin.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/12131911322D

 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> (304)
304

>  <Formula> (304)
C17H22BrNO3

>  <MolWeight> (304)
368.26548

>  <Cat> (304)
S1339

>  <Name> (304)
Galanthamine hydrobromide

>  <Synonyms> (304)
Reminyl

>  <Target> (304)
AChR
mAChRs

>  <Form> (304)
Hydrobromide

>  <CAS> (304)
19453

>  <URL> (304)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/12131911322D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9899    4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    7.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    5.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569    2.2390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4030    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    3.0966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3486    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    3.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (305)
305

>  <Formula> (305)
C18H25ClN4O

>  <MolWeight> (305)
348.8703

>  <Cat> (305)
S1345

>  <Name> (305)
Granisetron HCl

>  <Synonyms> (305)
Kytril

>  <Target> (305)
5-HT Receptor

>  <Form> (305)
Hydrochloride

>  <CAS> (305)
107007-99-8

>  <URL> (305)
http://www.selleckchem.com/products/Granisetron-Hydrochloride.html

$$$$
Varenicline tartrate.cdx
csChFnd80/12131911322D

 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> (306)
306

>  <Formula> (306)
C17H19N3O6

>  <MolWeight> (306)
361.34926

>  <Cat> (306)
S1440

>  <Name> (306)
Varenicline tartrate

>  <Synonyms> (306)
Chantix, Champix

>  <Target> (306)
AChR

>  <Form> (306)
Tartrate

>  <CAS> (306)
375815-87-5

>  <URL> (306)
http://www.selleckchem.com/products/Varenicline-tartrate.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/12131911322D

 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> (307)
307

>  <Formula> (307)
C23H27FN4O2

>  <MolWeight> (307)
410.4844832

>  <Cat> (307)
S1615

>  <Name> (307)
Risperidone (Risperdal)

>  <Synonyms> (307)
R 64 766, Risperdal

>  <Target> (307)
5-HT Receptor

>  <Form> (307)
Free Base

>  <CAS> (307)
106266-06-2

>  <URL> (307)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/12131911322D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (308)
308

>  <Formula> (308)
C10H13NO4

>  <MolWeight> (308)
211.21452

>  <Cat> (308)
S1642

>  <Name> (308)
Methyldopa (Aldomet)

>  <Synonyms> (308)
Aldoril 

>  <Target> (308)
Others

>  <Form> (308)
Free Base

>  <CAS> (308)
555-30-6

>  <URL> (308)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/12131911322D

  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> (309)
309

>  <Formula> (309)
C3H6N2O2

>  <MolWeight> (309)
102.09194

>  <Cat> (309)
S1998

>  <Name> (309)
D-Cycloserine

>  <Synonyms> (309)
Seromycin

>  <Target> (309)
Antifection

>  <Form> (309)
Free Base

>  <CAS> (309)
68-41-7

>  <URL> (309)
http://www.selleckchem.com/products/D-Cycloserine.html

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/12131911322D

 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> (310)
310

>  <Formula> (310)
C9H17NO2

>  <MolWeight> (310)
171.23678

>  <Cat> (310)
S2133

>  <Name> (310)
Gabapentin (Neurontin)

>  <Synonyms> (310)
Fanatrex, Gabarone, Neurontin

>  <Target> (310)
GABA Receptor

>  <Form> (310)
Free Base

>  <CAS> (310)
60142-96-3

>  <URL> (310)
http://www.selleckchem.com/products/Gabapentin(Neurontin).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/12131911322D

 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> (311)
311

>  <Formula> (311)
C15H18N2O

>  <MolWeight> (311)
242.31622

>  <Cat> (311)
S2251

>  <Name> (311)
(-)-Huperzine A (HupA)

>  <Synonyms> (311)
N/A

>  <Target> (311)
AChR & GluR

>  <Form> (311)
Free Base

>  <CAS> (311)
102518-79-6

>  <URL> (311)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Donepezil HCl.cdx
csChFnd80/12131911322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442    5.5606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (312)
312

>  <Formula> (312)
C24H30ClNO3

>  <MolWeight> (312)
415.9529

>  <Cat> (312)
S2462

>  <Name> (312)
Donepezil HCl (Aricept)

>  <Synonyms> (312)
N/A 

>  <Target> (312)
AChR

>  <Form> (312)
Hydrochloride

>  <CAS> (312)
120011-70-3

>  <URL> (312)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
Neostigmine bromide.cdx
csChFnd80/12131911322D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    0.6951    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (313)
313

>  <Formula> (313)
C12H19BrN2O2

>  <MolWeight> (313)
303.19546

>  <Cat> (313)
S2490

>  <Name> (313)
Neostigmine bromide (Prostigmin)

>  <Synonyms> (313)
Prostigmin, Vagostigmin

>  <Target> (313)
AChR

>  <Form> (313)
Bromide

>  <CAS> (313)
114-80-7

>  <URL> (313)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/12131911322D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    3.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (314)
314

>  <Formula> (314)
C13H23NO7S

>  <MolWeight> (314)
337.38922

>  <Cat> (314)
S2507

>  <Name> (314)
Salbutamol sulfate (Albuterol)

>  <Synonyms> (314)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (314)
Adrenergic Receptor

>  <Form> (314)
Sulfate

>  <CAS> (314)
51022-70-9

>  <URL> (314)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
Ketanserin.cdx
csChFnd80/12131911322D

 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> (315)
315

>  <Formula> (315)
C22H22FN3O3

>  <MolWeight> (315)
395.4267832

>  <Cat> (315)
S2232

>  <Name> (315)
Ketanserin (Vulketan Gel)

>  <Synonyms> (315)
R 41468, Vulketan Gel

>  <Target> (315)
5-HT Receptor

>  <Form> (315)
Free Base

>  <CAS> (315)
74050-98-9

>  <URL> (315)
http://www.selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/12131911322D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    2.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    3.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    0.8817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
M  END
>  <Mol_ID> (316)
316

>  <Formula> (316)
C19H23Cl2N5O

>  <MolWeight> (316)
408.32482

>  <Cat> (316)
S2582

>  <Name> (316)
Trazodone hydrochloride (Desyrel)

>  <Synonyms> (316)
N/A 

>  <Target> (316)
5-HT Receptor

>  <Form> (316)
Hydrochloride

>  <CAS> (316)
25332-39-2 

>  <URL> (316)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Palonosetron HCl.cdx
csChFnd80/12131911322D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1996    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    3.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    2.6256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1005    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    6.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    4.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    3.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0804    5.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    6.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4444    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  6 11  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17  2  1  1  0  0  0
  4 23  1  6  0  0  0
 17 24  1  6  0  0  0
M  END
>  <Mol_ID> (317)
317

>  <Formula> (317)
C19H25ClN2O

>  <MolWeight> (317)
332.8676

>  <Cat> (317)
S3050

>  <Name> (317)
Palonosetron HCl

>  <Synonyms> (317)
N/A 

>  <Target> (317)
5-HT Receptor

>  <Form> (317)
HCL

>  <CAS> (317)
135729-62-3

>  <URL> (317)
http://www.selleckchem.com/products/palonosetron-hcl.html

$$$$
AZD1080.cdx
csChFnd80/12131911322D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    8.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    9.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    8.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4102    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775    5.6114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9045    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2692    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0080    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5753    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2059    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 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
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (318)
318

>  <Formula> (318)
C19H18N4O2

>  <MolWeight> (318)
334.37182

>  <Cat> (318)
S7145

>  <Name> (318)
AZD1080

>  <Synonyms> (318)
N/A

>  <Target> (318)
GSK-3

>  <Form> (318)
Free Base

>  <CAS> (318)
612487-72-6

>  <URL> (318)
http://www.selleckchem.com/products/azd1080.html

$$$$
GW501516.cds
csChFnd80/12131911322D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    4.1968    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6837    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8931    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1751    3.6262    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1110    4.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4107    5.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396    5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5000    4.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0714    3.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4637    3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    4.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7174    5.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3237    5.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6764    4.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8208    5.4755    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5320    2.6975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0654    3.9421    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  1  0  0  0  0
  2  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
  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
  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 19 20  1  0  0  0  0
 17 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  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (319)
319

>  <Formula> (319)
C21H18F3NO3S2

>  <MolWeight> (319)
453.4977296

>  <Cat> (319)
S5615

>  <Name> (319)
GW501516

>  <Synonyms> (319)
N/A

>  <Target> (319)
PPAR¦Ä

>  <Form> (319)
free base

>  <CAS> (319)
317318-70-0

>  <URL> (319)
http://selleckchem.com/products/.html

$$$$
T0901317.cdx
csChFnd80/12131911322D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0388    4.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.8551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    6.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536    3.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    5.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032    1.9054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    0.5053    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8139    2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8810    4.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4816    4.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3616    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2059    1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1083    0.2565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8093    1.7507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6025    1.5554    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3191    4.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1696    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9426    5.0037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5356    3.9292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5555    2.2764    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (320)
320

>  <Formula> (320)
C17H12F9NO3S

>  <MolWeight> (320)
481.3327088

>  <Cat> (320)
S7076

>  <Name> (320)
T0901317

>  <Synonyms> (320)
N/A

>  <Target> (320)
Liver X Receptor

>  <Form> (320)
Free Base

>  <CAS> (320)
293754-55-9

>  <URL> (320)
http://www.selleckchem.com/products/t0901317.html

$$$$
AZD2858.cdx
csChFnd80/12131911322D

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  7  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (321)
321

>  <Formula> (321)
C21H23N7O3S

>  <MolWeight> (321)
453.51742

>  <Cat> (321)
S7253

>  <Name> (321)
AZD2858

>  <Synonyms> (321)
N/A

>  <Target> (321)
GSK-3

>  <Form> (321)
Free Base

>  <CAS> (321)
486424-20-8

>  <URL> (321)
http://www.selleckchem.com/products/azd2858.html

$$$$
tacrine hydrochlorid.cdx
csChFnd80/12131911322D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.2758    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    4.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    4.3332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <Mol_ID> (322)
322

>  <Formula> (322)
C13H15ClN2

>  <MolWeight> (322)
234.7246

>  <Cat> (322)
S4357

>  <Name> (322)
tacrine hydrochlorid

>  <Synonyms> (322)
N/A

>  <Target> (322)
Others

>  <Form> (322)
hydrochlorid

>  <CAS> (322)
1684-40-8

>  <URL> (322)
http://www.selleckchem.com/products/tacrine-hcl.html

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/12131911322D

 27 29  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
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   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
    3.6373    0.7000    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
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    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
    8.4870    6.3000    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
   12.1244    7.0000    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
   13.3368    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
   15.7617    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (323)
323

>  <Formula> (323)
C20H22N2O5

>  <MolWeight> (323)
370.39908

>  <Cat> (323)
S7295

>  <Name> (323)
RVX-208(RVX-000222)

>  <Synonyms> (323)
RVX-000222

>  <Target> (323)
Epigenetic Reader Domain

>  <Form> (323)
Free Base

>  <CAS> (323)
1044870-39-4

>  <URL> (323)
http://www.selleckchem.com/products/rvx-208.html

$$$$
LM-3228 AR-A014418.cdx
csChFnd80/12131911322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.9176    5.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    4.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    3.6592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    5.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    4.5800    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    3.3076    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6223    3.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    3.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2551    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8929    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8929    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  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
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (324)
324

>  <Formula> (324)
C12H12N4O4S

>  <MolWeight> (324)
308.31308

>  <Cat> (324)
S7435

>  <Name> (324)
AR-A014418

>  <Synonyms> (324)
GSK-3¦Â Inhibitor VIII

>  <Target> (324)
GSK-3

>  <Form> (324)
Free Base

>  <CAS> (324)
487021-52-3

>  <URL> (324)
http://www.selleckchem.com/products/ar-a014418.html

$$$$
FLI-06.cdx
csChFnd80/12131911322D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   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
    9.6995    4.9000    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
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2907    8.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    9.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
  6 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 21  1  0  0  0  0
  4 15  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  2 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (325)
325

>  <Formula> (325)
C25H30N2O5

>  <MolWeight> (325)
438.5161

>  <Cat> (325)
S7399

>  <Name> (325)
FLI-06

>  <Synonyms> (325)
N/A

>  <Target> (325)
Gamma-secretase

>  <Form> (325)
Free Base

>  <CAS> (325)
313967-18-9

>  <URL> (325)
http://www.selleckchem.com/products/fli-06.html

$$$$
LM-3230 NH125.cdx
csChFnd80/12131911322D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.6314    6.0272    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2770    3.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    4.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    5.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    1.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    4.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9670    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6670    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9670    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7670    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0670    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6670    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0670    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4171    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4373    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  2  1  0  0  0  0
  5  2  1  0  0  0  0
  9  3  1  0  0  0  0
  5  4  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 27 10  1  0  0  0  0
 28 11  2  0  0  0  0
 16 12  1  0  0  0  0
 13 14  1  0  0  0  0
 26 13  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 24 15  1  0  0  0  0
 17 16  1  0  0  0  0
 25 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 19  1  0  0  0  0
 21 24  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  1  0  0  0  0
M  END
>  <Mol_ID> (326)
326

>  <Formula> (326)
C27H45IN2

>  <MolWeight> (326)
524.56407

>  <Cat> (326)
S7436

>  <Name> (326)
NH125

>  <Synonyms> (326)
N/A

>  <Target> (326)
CaMK

>  <Form> (326)
iodide

>  <CAS> (326)
278603-08-0

>  <URL> (326)
http://www.selleckchem.com/products/nh125.html

$$$$
EHT 1864.cdx
csChFnd80/12131911322D

 37 38  0  0  0  0  0  0  0  0999 V2000
   21.7710    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7689    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1940    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1940    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4064    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5564    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3436    0.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3432    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9226    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9181    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4064    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6188    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8313    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0437    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2561    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2561    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0437    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.0437    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2561    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2561    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0441    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8313    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8313    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6188    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4064    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4064    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6188    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1940    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4940    7.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.8940   10.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.7421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.7421    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
  4  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  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
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (327)
327

>  <Formula> (327)
C25H29Cl2F3N2O4S

>  <MolWeight> (327)
581.4749696

>  <Cat> (327)
S7482

>  <Name> (327)
EHT 1864 2HCl

>  <Synonyms> (327)
N/A

>  <Target> (327)
Rho

>  <Form> (327)
Dihydrochloride

>  <CAS> (327)
754240-09-0

>  <URL> (327)
http://www.selleckchem.com/products/eht-1864.html

$$$$
FH535.cdx
csChFnd80/12131911322D

 22 23  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    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
    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
    1.2124    1.4000    0.0000 C   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
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   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
    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
    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
    4.8497    2.1000    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
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3373    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.4124    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
  3  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  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
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (328)
328

>  <Formula> (328)
C13H10Cl2N2O4S

>  <MolWeight> (328)
361.2005

>  <Cat> (328)
S7484

>  <Name> (328)
FH535

>  <Synonyms> (328)
N/A

>  <Target> (328)
Wnt/beta-catenin

>  <Form> (328)
Free Base

>  <CAS> (328)
108409-83-2

>  <URL> (328)
http://www.selleckchem.com/products/fh535.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/12131911322D

 31 35  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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  3  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    6.5761    0.0000 C   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
   16.2775    7.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  2  0  0  0  0
  1 12  1  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
 10 31  1  0  0  0  0
M  END
>  <Mol_ID> (329)
329

>  <Formula> (329)
C23H27FN4O3

>  <MolWeight> (329)
426.4838832

>  <Cat> (329)
S1724

>  <Name> (329)
Paliperidone

>  <Synonyms> (329)
N/A

>  <Target> (329)
Dopamine Receptor

>  <Form> (329)
Free Base

>  <CAS> (329)
144598-75-4

>  <URL> (329)
http://www.selleckchem.com/products/Paliperidone(Invega).html

$$$$
JNK Inhibitor IX.cdx
csChFnd80/12131911322D

 24 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 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 S   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
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    5.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.0373    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  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
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  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
 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 20  1  0  0  0  0
 10 11  3  0  0  0  0
M  END
>  <Mol_ID> (330)
330

>  <Formula> (330)
C20H16N2OS

>  <MolWeight> (330)
332.41884

>  <Cat> (330)
S7508

>  <Name> (330)
JNK inhibitor IX

>  <Synonyms> (330)
TCS JNK 5a

>  <Target> (330)
JNK

>  <Form> (330)
Free Base

>  <CAS> (330)
312917-14-9

>  <URL> (330)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
Reversine.cdx
csChFnd80/12131911322D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 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
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.5326    0.0000 N   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
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 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
 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
 11 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 11  1  0  0  0  0
M  END
>  <Mol_ID> (331)
331

>  <Formula> (331)
C21H27N7O

>  <MolWeight> (331)
393.48538

>  <Cat> (331)
S7588

>  <Name> (331)
Reversine

>  <Synonyms> (331)
N/A

>  <Target> (331)
Adenosine Receptor

>  <Form> (331)
Free Base

>  <CAS> (331)
656820-32-5

>  <URL> (331)
http://www.selleckchem.com/products/reversine.html

$$$$
PLX3397.cdx
csChFnd80/12131911322D

 29 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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   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
    4.9688    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0770    3.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790    5.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8158    3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1852    4.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220    3.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4914    3.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9240    4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9873    5.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6179    5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2887    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2222    4.1145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7198    6.4782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6533    5.4414    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  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (332)
332

>  <Formula> (332)
C20H15ClF3N5

>  <MolWeight> (332)
417.8148096

>  <Cat> (332)
S7818

>  <Name> (332)
Pexidartinib (PLX3397)

>  <Synonyms> (332)
N/A

>  <Target> (332)
CSF-1R

>  <Form> (332)
Free Base

>  <CAS> (332)
1029044-16-3

>  <URL> (332)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

$$$$
AZD3839.cdx
csChFnd80/12131911322D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.1436    5.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    3.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    5.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    6.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7229    4.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326    7.2340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    7.5699    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2523    3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146    1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9669    1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9569    2.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945    3.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422    4.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5845    4.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368    4.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9267    5.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5644    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2121    7.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2221    6.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    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    2.4249    0.0000 F   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  6 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 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
 12 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 12  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (333)
333

>  <Formula> (333)
C24H16F3N5

>  <MolWeight> (333)
431.4125496

>  <Cat> (333)
S7731

>  <Name> (333)
AZD3839

>  <Synonyms> (333)
N/A

>  <Target> (333)
BACE

>  <Form> (333)
Free Base

>  <CAS> (333)
1227163-84-9

>  <URL> (333)
http://www.selleckchem.com/products/azd3839.html

$$$$
Oltipraz.cdx
csChFnd80/12131911322D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894    0.5187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (334)
334

>  <Formula> (334)
C8H6N2S3

>  <MolWeight> (334)
226.34164

>  <Cat> (334)
S7864

>  <Name> (334)
Oltipraz

>  <Synonyms> (334)
N/A

>  <Target> (334)
Nrf2

>  <Form> (334)
Free Base

>  <CAS> (334)
64224-21-1

>  <URL> (334)
http://www.selleckchem.com/products/oltipraz.html

$$$$
PF-03084014.cdx
csChFnd80/12131911322D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    5.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    5.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    4.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553    5.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019    3.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0324    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9477    5.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7706    6.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1629    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9829    7.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    5.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5954    7.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Mol_ID> (335)
335

>  <Formula> (335)
C27H41F2N5O

>  <MolWeight> (335)
489.6441464

>  <Cat> (335)
S8018

>  <Name> (335)
PF-03084014 (PF-3084014)

>  <Synonyms> (335)
N/A

>  <Target> (335)
Gamma-secretase

>  <Form> (335)
Free Base

>  <CAS> (335)
1290543-63-3

>  <URL> (335)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
L-685,458.cdx
csChFnd80/12131911322D

 49 51  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  2  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1655    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5904    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5904    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8763    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  1  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
  8 21  2  0  0  0  0
  7 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  5 26  2  0  0  0  0
  4 27  1  1  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
  2 34  1  6  0  0  0
  1 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37  1  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 36 44  1  0  0  0  0
 36 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (336)
336

>  <Formula> (336)
C39H52N4O6

>  <MolWeight> (336)
672.85338

>  <Cat> (336)
S7673

>  <Name> (336)
L-685,458

>  <Synonyms> (336)
N/A

>  <Target> (336)
Gamma-secretase

>  <Form> (336)
Free Base

>  <CAS> (336)
292632-98-5

>  <URL> (336)
http://www.selleckchem.com/products/l-685-458.html

$$$$
SKF38393.cdx
csChFnd80/12131911322D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    4.0947    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0968    4.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    5.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968    6.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    7.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8611    1.2852    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  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  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 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> (337)
337

>  <Formula> (337)
C16H18ClNO2

>  <MolWeight> (337)
291.77262

>  <Cat> (337)
S7993

>  <Name> (337)
SKF38393 HCl

>  <Synonyms> (337)
N/A

>  <Target> (337)
Dopamine Receptor

>  <Form> (337)
Hydrochloride

>  <CAS> (337)
62717-42-4

>  <URL> (337)
http://www.selleckchem.com/products/skf38393-hcl.html

$$$$
SCH58261.cdx
csChFnd80/12131911322D

 26 30  0  0  0  0  0  0  0  0999 V2000
    6.3765    3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765    2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    1.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    3.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    3.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    2.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418    4.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2723    5.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8800    5.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9723    6.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647    7.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6557    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433    9.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4029    8.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0138    1.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.7493    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
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  6  2  0  0  0  0
 11 13  1  0  0  0  0
  6  5  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 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 13  2  0  0  0  0
  4 21  1  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
M  END
>  <Mol_ID> (338)
338

>  <Formula> (338)
C18H15N7O

>  <MolWeight> (338)
345.358

>  <Cat> (338)
S8104

>  <Name> (338)
SCH58261

>  <Synonyms> (338)
N/A

>  <Target> (338)
Adenosine Receptor

>  <Form> (338)
Free Base

>  <CAS> (338)
160098-96-4

>  <URL> (338)
http://www.selleckchem.com/products/sch58261.html

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/12131911322D

 72 75  0  0  0  0  0  0  0  0999 V2000
    1.2124   13.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.2191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   13.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   13.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   14.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   14.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   13.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   14.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   13.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   15.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   15.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   15.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   17.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9840    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1964    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4088    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6213    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6213    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4088    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1964    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8337    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0461    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4710    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3022    9.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5147   10.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0940   10.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3022    8.4462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5105    7.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0940    7.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7187    8.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5105    6.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7229    9.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5147   11.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 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
 11 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 11  1  0  0  0  0
 28 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 42 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 42  1  0  0  0  0
 59 62  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  1  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  6  0  0  0
 67 69  1  0  0  0  0
 67 70  2  0  0  0  0
 64 71  1  0  0  0  0
 64 72  2  0  0  0  0
M  END
>  <Mol_ID> (339)
339

>  <Formula> (339)
C54H74F2N6O10

>  <MolWeight> (339)
1005.1963664

>  <Cat> (339)
S8183

>  <Name> (339)
Pimavanserin

>  <Synonyms> (339)
ACP-103

>  <Target> (339)
5-HT Receptor

>  <Form> (339)
Tartrate

>  <CAS> (339)
706782-28-7

>  <URL> (339)
http://www.selleckchem.com/products/pimavanserin.html

$$$$
AZ6102.cdx
csChFnd80/12131911322D

 32 36  0  0  0  0  0  0  0  0999 V2000
    5.7917    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4912    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2787    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   10.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    6.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 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
  7 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  7  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 22 29  2  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 19 32  1  1  0  0  0
M  END
>  <Mol_ID> (340)
340

>  <Formula> (340)
C25H28N6O

>  <MolWeight> (340)
428.52942

>  <Cat> (340)
S7767

>  <Name> (340)
AZ6102

>  <Synonyms> (340)
AZ-6102

>  <Target> (340)
PPAR

>  <Form> (340)
Free Base

>  <CAS> (340)
1645286-75-4

>  <URL> (340)
http://www.selleckchem.com/products/az6102.html

$$$$
C-DIM12.cdx
csChFnd80/12131911322D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.0178    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    7.9834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0278    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4604    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    3.5843    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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 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  9  1  0  0  0  0
 11 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
 17 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 18  1  0  0  0  0
M  END
>  <Mol_ID> (341)
342

>  <Formula> (341)
C23H17ClN2

>  <MolWeight> (341)
356.84748

>  <Cat> (341)
S8097

>  <Name> (341)
C-DIM12

>  <Synonyms> (341)
N/A

>  <Target> (341)
Immunology & Inflammation

>  <Form> (341)
Free Base

>  <CAS> (341)
178946-89-9

>  <URL> (341)
http://www.selleckchem.com/products/c-dim12.html

$$$$
ZM241385.cdx
csChFnd80/12131911322D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9156    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9111    2.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2453    0.2747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0674    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2456    2.5416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4674    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2742    0.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6237    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6237    2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3118    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 14 13  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
>  <Mol_ID> (342)
343

>  <Formula> (342)
C16H15N7O2

>  <MolWeight> (342)
337.336

>  <Cat> (342)
S8105

>  <Name> (342)
ZM241385

>  <Synonyms> (342)
N/A
N/A

>  <Target> (342)
Adenosine Receptor

>  <Form> (342)
Free Base

>  <CAS> (342)
139180-30-6

>  <URL> (342)
http://www.selleckchem.com/products/zm241385.html

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/12131911322D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4173    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.3798    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4173    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    2.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    3.6536    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  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (343)
344

>  <Formula> (343)
C7H9ClN2O

>  <MolWeight> (343)
172.61216

>  <Cat> (343)
S4575

>  <Name> (343)
Pralidoxime (chloride)

>  <Synonyms> (343)
2-PAM (chloride)

>  <Target> (343)
AChR

>  <Form> (343)
Free Base

>  <CAS> (343)
51-15-0

>  <URL> (343)
http://www.selleckchem.com/products/pralidoxime-chloride.html

$$$$
L755507.cdx
csChFnd80/12131911322D

 41 43  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
    3.6373    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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   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
   15.7617    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
   14.5492    4.9000    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
   18.1865    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 O   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
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0321    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2403    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4485    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2403    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6568    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6568    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4443    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4443    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    6.2830    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
 10 12  1  1  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  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
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 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 24  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 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 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (344)
345

>  <Formula> (344)
C30H40N4O6S

>  <MolWeight> (344)
584.7268

>  <Cat> (344)
S7974

>  <Name> (344)
L755507

>  <Synonyms> (344)
N/A

>  <Target> (344)
Adrenergic Receptor

>  <Form> (344)
Free Base

>  <CAS> (344)
159182-43-1

>  <URL> (344)
http://www.selleckchem.com/products/l755507.html

$$$$
IMR-1.cdx
csChFnd80/12131911322D

 23 24  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   10.6306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   11.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655   12.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961   12.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   13.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578   11.5246    0.0000 S   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
    0.0000    7.0000    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
    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
    1.2124    2.1000    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
    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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 12  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (345)
346

>  <Formula> (345)
C15H15NO5S2

>  <MolWeight> (345)
353.4133

>  <Cat> (345)
S8280

>  <Name> (345)
IMR-1

>  <Synonyms> (345)
N/A

>  <Target> (345)
Gamma-secretase

>  <Form> (345)
Free Base

>  <CAS> (345)
310456-65-6

>  <URL> (345)
http://www.selleckchem.com/products/imr-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/12131911322D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    4.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    4.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375    5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    8.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0137    1.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1190    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    1.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    8.1241    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
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (346)
347

>  <Formula> (346)
C11H13IN4O4

>  <MolWeight> (346)
392.14979

>  <Cat> (346)
S8314

>  <Name> (346)
5-Iodotubercidin

>  <Synonyms> (346)
NSC 113939, 5-ITu

>  <Target> (346)
Adenosine Receptor

>  <Form> (346)
Free Base

>  <CAS> (346)
24386-93-4

>  <URL> (346)
http://www.selleckchem.com/products/5-iodotubercidin.html

$$$$
S4675 Tiagabine.cdx
csChFnd80/12131911322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    2.0842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5532    2.0004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4882    0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7931    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0013    1.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7931    4.0352    0.0000 O   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> (347)
348

>  <Formula> (347)
C20H25NO2S2

>  <MolWeight> (347)
375.548

>  <Cat> (347)
S4675

>  <Name> (347)
Tiagabine

>  <Synonyms> (347)
Gabitril, NO050328, NO328, TGB

>  <Target> (347)
GABA Receptor

>  <Form> (347)
Free Base

>  <CAS> (347)
115103-54-3

>  <URL> (347)
http://www.selleckchem.com/products/tiagabine.html

$$$$
S4694 Alosetron Hydrochloride.cdx
csChFnd80/12131911322D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.7657    1.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    3.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    4.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    5.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    2.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    3.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1680    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2434    4.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9705    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0963    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4680    1.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0491    1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233    0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9163    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
  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
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 10 14  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
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 18  1  0  0  0  0
 13 15  1  0  0  0  0
  1 22  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (348)
349

>  <Formula> (348)
C17H19ClN4O

>  <MolWeight> (348)
330.81196

>  <Cat> (348)
S4694

>  <Name> (348)
Alosetron Hydrochloride

>  <Synonyms> (348)
GR 68755C, GR 68755, GR 68755X, Lotronex, GR-68755, GR68755

>  <Target> (348)
5-HT Receptor

>  <Form> (348)
hydrochloride

>  <CAS> (348)
122852-69-1

>  <URL> (348)
http://www.selleckchem.com/products/alosetron-hydrochloride.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/12131911322D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8478    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    1.4082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    2.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    0.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6478    1.4082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (349)
350

>  <Formula> (349)
C18H27N3O6S3

>  <MolWeight> (349)
477.61848

>  <Cat> (349)
S7762

>  <Name> (349)
TRx0237 (LMTX) mesylate

>  <Synonyms> (349)
N/A

>  <Target> (349)
Microtubule Associated

>  <Form> (349)
Dimesylate

>  <CAS> (349)
1236208-20-0

>  <URL> (349)
http://www.selleckchem.com/products/trx0237-lmtx.html

$$$$
Rivastigmine.cdx
csChFnd80/12131911322D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (350)
351

>  <Formula> (350)
C14H22N2O2

>  <MolWeight> (350)
250.33668

>  <Cat> (350)
S4687

>  <Name> (350)
Rivastigmine

>  <Synonyms> (350)
Rivastigmine, SDZ-ENA 713, Exelon

>  <Target> (350)
AChR

>  <Form> (350)
Free Base

>  <CAS> (350)
123441-03-2

>  <URL> (350)
http://www.selleckchem.com/products/rivastigmine.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/12131911322D

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.1990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.9990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.9990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    7.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5623    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    2.0927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    0.6951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7705    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5623    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  2  0  0  0  0
 18 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (351)
352

>  <Formula> (351)
C19H18F5N5O5S

>  <MolWeight> (351)
523.433736

>  <Cat> (351)
S8173

>  <Name> (351)
Verubecestat (MK-8931) Trifluoroacetat

>  <Synonyms> (351)
MK-8931

>  <Target> (351)
BACE

>  <Form> (351)
Trifluoroacetat

>  <CAS> (351)
1286770-55-5(free base)

>  <URL> (351)
http://www.selleckchem.com/products/verubecestat-mk-8931.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/12131911322D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    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
    7.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    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
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  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
M  END
>  <Mol_ID> (352)
353

>  <Formula> (352)
C8H12O4

>  <MolWeight> (352)
172.17848

>  <Cat> (352)
S4712

>  <Name> (352)
Diethylmaleate

>  <Target> (352)
Others

>  <Form> (352)
Free Base

>  <CAS> (352)
141-05-9

>  <URL> (352)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/12131911322D

  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> (353)
354

>  <Formula> (353)
C4H9NO2

>  <MolWeight> (353)
103.11976

>  <Cat> (353)
S4700

>  <Name> (353)
4-Aminobutyric acid

>  <Synonyms> (353)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (353)
GABA Receptor

>  <Form> (353)
Free Base

>  <CAS> (353)
20791

>  <URL> (353)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/12131911322D

  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> (354)
355

>  <Formula> (354)
C3H7NO2

>  <MolWeight> (354)
89.09318

>  <Cat> (354)
S4702

>  <Name> (354)
Sarcosine

>  <Synonyms> (354)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (354)
NMDAR

>  <Form> (354)
Free Base

>  <CAS> (354)
107-97-1

>  <URL> (354)
http://www.selleckchem.com/products/sarcosine.html

$$$$
AZD3293 (LY3314814).cdx
csChFnd80/12131911322D

 31 35  0  0  0  0  0  0  0  0999 V2000
    7.1900    5.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6149    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6149    5.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024    6.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    4.7294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8585    3.5967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7415    6.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    6.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    5.5887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6649    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    3.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    3.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8273    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8273    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0397    1.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2522    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2522    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0397    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4646    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    6.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2911    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6756    4.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8866    5.4294    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
  8 10  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
  8 14  1  6  0  0  0
  9 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
  4 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
 23 25  1  0  0  0  0
 12 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 25 30  3  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (355)
356

>  <Formula> (355)
C26H28N4O

>  <MolWeight> (355)
412.52672

>  <Cat> (355)
S8193

>  <Synonyms> (355)
N/A

>  <Target> (355)
BACE

>  <Form> (355)
Free Base

>  <CAS> (355)
1383982-64-6

>  <URL> (355)
http://www.selleckchem.com/products/azd3293-ly3314814.html

$$$$
THZ1.cdx
csChFnd80/12131911322D

 43 45  0  0  0  0  0  0  0  0999 V2000
   19.0276   16.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6653   15.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6552   14.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0075   14.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3699   15.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3799   16.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3130   14.7556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.7222   16.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7121   15.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3498   13.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3397   12.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6920   13.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0544   14.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0644   15.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9774   11.5205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9673   10.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6050    9.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3196   10.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2941   12.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9871   12.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0604   10.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4127   10.5183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1752   11.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397   12.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5656   12.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6388   10.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8862   10.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2527    8.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8903    7.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8803    6.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2326    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5949    8.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5192    5.1261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1716    4.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1851    5.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8105    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4629    3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1018    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7542    1.3476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7677    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   30.5546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   30.5546    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  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 17 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 17  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (356)
357

>  <Formula> (356)
C31H30Cl3N7O2

>  <MolWeight> (356)
638.9746

>  <Cat> (356)
S7549

>  <Name> (356)
THZ1 2HCl

>  <Synonyms> (356)
N/A

>  <Target> (356)
CDK

>  <Form> (356)
dihydrochloride

>  <CAS> (356)
1604810-83-4(free base)

>  <URL> (356)
http://www.selleckchem.com/products/thz1.html

$$$$
LY3039478.cdx
csChFnd80/12131911322D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.6421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.0570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    1.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.0570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8310    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1688    3.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6802    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9802    5.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5959    6.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6230    1.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1177    2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    7.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466    7.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2318    5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0802    4.6818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7802    5.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0802    7.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6802    7.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6554    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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 18 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 19  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (357)
358

>  <Formula> (357)
C22H23F3N4O4

>  <MolWeight> (357)
464.4376296

>  <Cat> (357)
S7169

>  <Name> (357)
LY3039478

>  <Synonyms> (357)
N/A

>  <Target> (357)
Gamma-secretase

>  <Form> (357)
Free Base

>  <CAS> (357)
1421438-81-4

>  <URL> (357)
http://www.selleckchem.com/products/ly3039478.html

$$$$
CC-930.cdx
csChFnd80/12131911322D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.3000    9.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    5.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    6.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694    7.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457    4.5031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7282    5.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406    6.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1530    5.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655    6.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655    7.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1530    8.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406    7.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7282    8.5419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5779    8.5419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1530    4.3419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667    3.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    2.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1825    2.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8825    3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.9129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7000    6.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 11  7  1  6  0  0  0
  8 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
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 11 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 11  1  0  0  0  0
 26 10  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (358)
359

>  <Formula> (358)
C21H24ClF3N6O2

>  <MolWeight> (358)
484.9024696

>  <Cat> (358)
S8490

>  <Name> (358)
Tanzisertib(CC-930)

>  <Synonyms> (358)
JNK-930|JNKI-1

>  <Target> (358)
JNK

>  <Form> (358)
hydrochloride

>  <CAS> (358)
899805-25-5 (free base)

>  <URL> (358)
http://www.selleckchem.com/products/cc-930.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/12131911322D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 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    1.4000    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
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6956    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    6.1694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6552    3.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    5.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  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
 21 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 25  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (359)
360

>  <Formula> (359)
C24H27NO5S

>  <MolWeight> (359)
441.53988

>  <Cat> (359)
S8432

>  <Name> (359)
Troglitazone (CS-045)

>  <Synonyms> (359)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (359)
PPAR

>  <Form> (359)
Free Base

>  <CAS> (359)
97322-87-7

>  <URL> (359)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
DAPTA.cdx
csChFnd80/12131911322D

 64 64  0  0  0  0  0  0  0  0999 V2000
   23.0363    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    7.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4517    5.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4609    8.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6641    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8860    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6651    7.7203    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
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8796    8.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  1  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
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  1  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  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
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  1  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    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
    4.8497    3.5000    0.0000 C   0  0  1  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
    3.6373    4.2000    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
    2.4249    3.5000    0.0000 C   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
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  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 12  2  0  0  0  0
 13  7  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 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
 18 24  1  6  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  2  0  0  0  0
 22 30  1  0  0  0  0
 22 31  2  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  0  0  0  0
 41 45  2  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  1  0  0  0
 48 51  1  0  0  0  0
 48 52  2  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  6  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 57 59  1  6  0  0  0
 57 60  1  0  0  0  0
 44 61  1  6  0  0  0
 37 62  1  1  0  0  0
 28 63  1  6  0  0  0
 13 64  1  1  0  0  0
M  END
>  <Mol_ID> (360)
361

>  <Formula> (360)
C35H56N10O15

>  <MolWeight> (360)
856.87714

>  <Cat> (360)
S8501

>  <Name> (360)
DAPTA

>  <Synonyms> (360)
D-Ala-peptide T-amide, peptide T

>  <Target> (360)
gp120 Bal-CCR5,CM235-CCR5

>  <Form> (360)
free base

>  <CAS> (360)
106362-34-9

>  <URL> (360)
http://www.selleckchem.com/products/dapta.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/12131911322D

 28 30  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
    3.6373    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
    0.0000    4.9000    0.0000 F   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
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 N   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    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.8000    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  2  0  0  0  0
 18 28  1  6  0  0  0
M  END
>  <Mol_ID> (361)
362

>  <Formula> (361)
C17H17F2N5O3S

>  <MolWeight> (361)
409.4103864

>  <Cat> (361)
S8564

>  <Name> (361)
Verubecestat (MK-8931)

>  <Synonyms> (361)
N/A

>  <Target> (361)
BACE2 ,BACE1

>  <Form> (361)
free base

>  <CAS> (361)
1286770-55-5

>  <URL> (361)
http://www.selleckchem.com/products/verubecestat.html

$$$$
8-OH-DPAT (8-Hydroxy-DPAT).cdx
csChFnd80/12131911322D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  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    4.2000    0.0000 O   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
    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    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (362)
363

>  <Formula> (362)
C16H25NO

>  <MolWeight> (362)
247.3758

>  <Cat> (362)
S8447

>  <Name> (362)
8-OH-DPAT (8-Hydroxy-DPAT)

>  <Synonyms> (362)
N/A

>  <Target> (362)
5-HT1A

>  <Form> (362)
free base

>  <CAS> (362)
1693758-51-8

>  <URL> (362)
http://www.selleckchem.com/products/8-oh-dpat-8-hydroxy-dpat.html

$$$$
S 38093.cdx
csChFnd80/12131911322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    9.7937    4.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7937    3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2185    3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2185    4.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    5.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    2.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688    3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    2.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    3.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.2528    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2157    1.0404    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5852    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4310    5.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6434    4.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4310    6.9238    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 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 11  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 14  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (363)
364

>  <Formula> (363)
C17H24N2O2

>  <MolWeight> (363)
288.38466

>  <Cat> (363)
S8598

>  <Name> (363)
S 38093

>  <Synonyms> (363)
N/A

>  <Target> (363)
human H3 receptor,mouse H3 receptor,rat H3 r

>  <Form> (363)
free base

>  <CAS> (363)
862896-30-8

>  <URL> (363)
http://www.selleckchem.com/products/S-38093.html

$$$$
CP2.cdx
csChFnd80/12131911322D

143150  0  0  0  0  0  0  0  0999 V2000
    9.6434    3.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3434    5.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1794    5.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5990    4.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3271    4.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2434    3.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5434    5.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5434    2.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1151    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2979    3.8476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6949    3.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9247    4.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6949    2.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8217    1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6389    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4176    2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7110    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9414    0.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8273    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4650    4.1207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7907    4.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    3.8476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3264    3.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8374    1.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1796    2.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0626    4.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2103    5.9677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2629    6.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0463    5.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2529    5.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4506    5.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3029    3.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6909    4.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2267    5.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3744    6.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9864    6.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6147    5.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1762    8.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9638    9.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5830   10.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1860    7.9434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8764    9.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3887    9.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6011    8.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3887   10.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6942   12.8791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.3061   13.0618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.3977   14.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0330   11.6887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7977   14.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5464   13.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2299   11.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3853   17.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0330   17.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5830   18.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3061   15.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8764   19.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1201   21.2858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4723   21.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8347   23.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4623   20.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7477   18.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7577   19.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2967   21.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1860   20.9743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2629   22.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9638   19.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2529   23.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1139   23.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0463   23.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7907   24.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2103   22.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3264   25.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2746   26.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919   25.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6948   25.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4649   24.7970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6948   26.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822   27.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8215   26.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0286   28.0666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8808   29.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822   28.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6257   30.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6903   31.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0100   30.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2651   29.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5624   26.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9247   24.7970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5990   24.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2978   25.0701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0633   25.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8679   25.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5055   27.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532   27.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4955   28.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2101   26.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2202   25.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3271   24.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1794   22.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1268   22.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3434   23.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368   23.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551   23.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   22.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8945   22.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118   24.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527   24.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   25.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   26.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   27.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852   26.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   20.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259   19.8103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8067   18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2037   20.9743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   19.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   20.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   20.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   20.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   18.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   17.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   18.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   16.0386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0836   15.8558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9920   14.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567   17.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   14.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   14.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598   17.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   13.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268    6.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2037    7.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368    5.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567   11.6887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8067   10.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044   11.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   12.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    9.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259    9.1074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 12  4  1  0  0  0  0
 24 11  1  0  0  0  0
 31 23  1  0  0  0  0
 43 30  1  0  0  0  0
 51 42  1  0  0  0  0
 58 50  1  0  0  0  0
 69 57  1  0  0  0  0
 74 68  1  0  0  0  0
 79 73  1  0  0  0  0
 93 78  1  0  0  0  0
104 92  1  0  0  0  0
118103  1  0  0  0  0
130117  1  0  0  0  0
129134  1  0  0  0  0
  3135  1  0  0  0  0
135136  1  0  0  0  0
135137  2  0  0  0  0
138134  1  0  0  0  0
138139  1  0  0  0  0
138140  1  1  0  0  0
140141  2  0  0  0  0
140142  1  0  0  0  0
139143  1  0  0  0  0
143136  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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 23 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 21  1  6  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 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
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 42 44  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 41 40  1  6  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 50 52  2  0  0  0  0
 49 51  1  6  0  0  0
 49 50  1  0  0  0  0
 49 48  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  6  0  0  0
 57 59  2  0  0  0  0
 56 58  1  0  0  0  0
 56 57  1  0  0  0  0
 56 55  1  6  0  0  0
 60 65  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 55 64  1  0  0  0  0
 64 65  1  0  0  0  0
 68 70  2  0  0  0  0
 67 69  1  0  0  0  0
 67 68  1  0  0  0  0
 67 66  1  6  0  0  0
 66 71  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 73 75  2  0  0  0  0
 77 76  1  6  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 78 80  2  0  0  0  0
 76 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 81 85  1  0  0  0  0
 84 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 88 89  2  0  0  0  0
 85 89  1  0  0  0  0
 92 94  2  0  0  0  0
 91 93  1  0  0  0  0
 91 92  1  0  0  0  0
 91 90  1  6  0  0  0
 95100  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  2  0  0  0  0
 96 98  1  0  0  0  0
 90 99  1  0  0  0  0
 99100  1  0  0  0  0
102101  1  6  0  0  0
102103  1  0  0  0  0
102104  1  0  0  0  0
103105  2  0  0  0  0
101106  1  0  0  0  0
106107  2  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
109110  2  0  0  0  0
106110  1  0  0  0  0
109111  1  0  0  0  0
111112  2  0  0  0  0
112113  1  0  0  0  0
113114  2  0  0  0  0
110114  1  0  0  0  0
116115  1  6  0  0  0
116117  1  0  0  0  0
116118  1  0  0  0  0
117119  2  0  0  0  0
115120  1  0  0  0  0
120121  2  0  0  0  0
121122  1  0  0  0  0
122123  2  0  0  0  0
123124  1  0  0  0  0
124125  2  0  0  0  0
120125  1  0  0  0  0
123126  1  0  0  0  0
129131  2  0  0  0  0
128130  1  6  0  0  0
128129  1  0  0  0  0
128127  1  0  0  0  0
127132  1  0  0  0  0
127133  1  6  0  0  0
M  END
>  <Mol_ID> (364)
365

>  <Formula> (364)
C92H120N24O26S

>  <MolWeight> (364)
2010.1474

>  <Cat> (364)
S8601

>  <Name> (364)
CP2

>  <Synonyms> (364)
N/A

>  <Target> (364)
KDM4C,KDM4A

>  <Form> (364)
free base

>  <CAS> (364)
No

>  <URL> (364)
http://www.selleckchem.com/products/cp2.html

$$$$
CPI-444.cdx
csChFnd80/12131911322D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.8723    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    5.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179    5.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    3.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2174    8.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848   10.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848   10.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    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
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 11 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 11  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (365)
366

>  <Formula> (365)
C16H12FN5O

>  <MolWeight> (365)
309.2977832

>  <Cat> (365)
S8575

>  <Name> (365)
A2AR antagonist 1

>  <Synonyms> (365)
N/A

>  <Target> (365)
A2AR,A1R

>  <Form> (365)
free base

>  <CAS> (365)
443103-97-7

>  <URL> (365)
http://www.selleckchem.com/products/a2ar-antagonist-1.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/12131911322D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.3495    7.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646    8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513    8.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    6.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2889    9.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    6.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469   10.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    7.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    5.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    5.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838   10.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6856    9.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8779    7.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455   10.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   10.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    8.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6324    4.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4826    8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   12.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   10.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    3.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    2.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757    1.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.3929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3929    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
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 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 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (366)
367

>  <Formula> (366)
C19H23Cl2N5O2

>  <MolWeight> (366)
424.32422

>  <Cat> (366)
S3662

>  <Name> (366)
Pirenzepine dihydrochloride

>  <Synonyms> (366)
N/A

>  <Target> (366)
AChR

>  <Form> (366)
dihydrochloride

>  <CAS> (366)
29868-97-1

>  <URL> (366)
http://www.selleckchem.com/products/pirenzepine-dihydrochlori

$$$$
S3748 Acamprosate Calcium.cdx
csChFnd80/12131911322D

 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> (367)
368

>  <Formula> (367)
C5H10NO4RS-

>  <MolWeight> (367)
180.2022

>  <Cat> (367)
S3748

>  <Name> (367)
Acamprosate CalciuM

>  <Synonyms> (367)
N-Acetylhomotaurine Calcium, calcium acetylhomotaurinate

>  <Target> (367)
GABA Receptor

>  <Form> (367)
calcium salt

>  <CAS> (367)
77337-73-6

>  <URL> (367)
http://www.selleckchem.com/products/acamprosate-calcium.html

$$$$
S5121 Phytol.cdx
csChFnd80/12131911322D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  3  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
   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
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    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
    6.0622    1.4000    0.0000 C   0  0  3  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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    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
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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
  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
  9 12  1  0  0  0  0
 10 13  2  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
 15 17  1  0  0  0  0
 16 18  1  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
M  END
>  <Mol_ID> (368)
369

>  <Formula> (368)
C20H40O

>  <MolWeight> (368)
296.531

>  <Cat> (368)
S5121

>  <Name> (368)
Phytol

>  <Synonyms> (368)
trans-Phytol

>  <Target> (368)
PPAR¦Á

>  <Form> (368)
free base

>  <CAS> (368)
150-86-7

>  <URL> (368)
http://www.selleckchem.com/products/phytol.html

$$$$
S5119 Olivetol.cdx
csChFnd80/12131911322D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0401    3.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    4.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (369)
370

>  <Formula> (369)
C11H16O2

>  <MolWeight> (369)
180.24354

>  <Cat> (369)
S5119

>  <Name> (369)
Olivetol

>  <Synonyms> (369)
5-Pentylresorcinol, 5-n-Amylresorcinol

>  <Target> (369)
CB1,CB2,CYP1A1,CYP2C19

>  <Form> (369)
free base

>  <CAS> (369)
500-66-3

>  <URL> (369)
http://www.selleckchem.com/products/olivetol.html

$$$$
S5101 Tabersonine hydrochloride.cdx
csChFnd80/12131911322D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.5423    4.3913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7963    5.1379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5423    3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    5.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    4.4081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7797    6.5345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    2.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    5.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    5.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    7.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    0.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    5.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950    1.8533    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  6  0  0  0
  7 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
  2 26  1  6  0  0  0
M  END
>  <Mol_ID> (370)
371

>  <Formula> (370)
C21H25ClN2O2

>  <MolWeight> (370)
372.8884

>  <Cat> (370)
S5101

>  <Name> (370)
Tabersonine hydrochloride

>  <Synonyms> (370)
N/A

>  <Target> (370)
A¦Â(1-42) aggregation

>  <Form> (370)
hydrochloride

>  <CAS> (370)
29479-00-3

>  <URL> (370)
http://www.selleckchem.com/products/tabersonine-hydrochloride.html

$$$$
S5131 Homotaurine.cdx
csChFnd80/12131911322D

  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> (371)
372

>  <Formula> (371)
C3H9NO3S

>  <MolWeight> (371)
139.17346

>  <Cat> (371)
S5131

>  <Name> (371)
Homotaurine

>  <Synonyms> (371)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (371)
GABA receptor

>  <Form> (371)
free base

>  <CAS> (371)
3687-18-1

>  <URL> (371)
http://www.selleckchem.com/products/homotaurine.html

$$$$
NGP 555.cdx
csChFnd80/12131911322D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8205    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.5912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    4.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9736    6.4746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    6.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0659    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6353    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7742    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5971    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0277    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8506    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5590    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1666    0.4390    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
  3  8  1  0  0  0  0
  5  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  7  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  9  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (372)
373

>  <Formula> (372)
C23H23FN4S

>  <MolWeight> (372)
406.5189232

>  <Cat> (372)
S8603

>  <Name> (372)
NGP 555

>  <Synonyms> (372)
N/A

>  <Target> (372)
¦Ã-secretase

>  <Form> (372)
free base

>  <CAS> (372)
1304630-27-0

>  <URL> (372)
http://www.selleckchem.com/products/npg-555.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/12131911322D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617    9.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8286    9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   11.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   10.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   11.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0900   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0456   12.7720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3834   13.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    4.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  1  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 36  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 23 20  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 38  1  1  0  0  0
 28 31  1  1  0  0  0
 28 30  1  0  0  0  0
 30 32  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (373)
374

>  <Formula> (373)
C27H33NO10S

>  <MolWeight> (373)
563.61662

>  <Cat> (373)
S5049

>  <Name> (373)
Thiocolchicoside

>  <Synonyms> (373)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (373)
GABA Receptor

>  <CAS> (373)
602-41-5

>  <URL> (373)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
S5052 Granisetron.cdx
csChFnd80/12131911322D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.0219    3.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    5.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    4.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    3.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415    1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6616    2.6744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4836    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396    0.1780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8360    0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0140    2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580    3.3525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7693    3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0787    1.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706    1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  1  0  0  0
 16 22  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (374)
375

>  <Formula> (374)
C18H24N4O

>  <MolWeight> (374)
312.40936

>  <Cat> (374)
S5052

>  <Name> (374)
Granisetron

>  <Synonyms> (374)
Sancuso, Kevatril, Granisetronum, Sustol

>  <Target> (374)
5-HT Receptor

>  <CAS> (374)
109889-09-0

>  <URL> (374)
http://selleckchem.com/products/granisetron.html

$$$$
S5066 Pramipexole dihydrochloride.cdx
csChFnd80/12131911322D

 16 15  0  0  0  0  0  0  0  0999 V2000
    8.2204    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518    2.5762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917    2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518    0.3032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3582    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    0.7468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7113    1.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.1663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (375)
376

>  <Formula> (375)
C10H19Cl2N3S

>  <MolWeight> (375)
284.24896

>  <Cat> (375)
S5066

>  <Name> (375)
Pramipexole dihydrochloride

>  <Synonyms> (375)
N/A

>  <Target> (375)
Dopamine Receptor

>  <Form> (375)
dihydrochloride 

>  <CAS> (375)
104632-25-9

>  <URL> (375)
http://selleckchem.com/products/pramipexole-dihydrochloride.html

$$$$
S5100 Pralidoxime Iodide.cdx
csChFnd80/12131911322D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4173    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.3798    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4173    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    2.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    0.2516    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (376)
377

>  <Formula> (376)
C7H9IN2O

>  <MolWeight> (376)
264.06363

>  <Cat> (376)
S5100

>  <Name> (376)
Pralidoxime Iodide

>  <Synonyms> (376)
2-PAM

>  <Target> (376)
AChR

>  <Form> (376)
iodide salt

>  <CAS> (376)
94-63-3

>  <URL> (376)
http://selleckchem.com/products/pralidoxime-lodide.html

$$$$
S4957 Linalool.cdx
csChFnd80/12131911322D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (377)
378

>  <Formula> (377)
C10H18O

>  <MolWeight> (377)
154.24932

>  <Cat> (377)
S4957

>  <Name> (377)
Linalool

>  <Synonyms> (377)
Phantol

>  <Target> (377)
NMDAR

>  <Form> (377)
free base

>  <CAS> (377)
78-70-6

>  <URL> (377)
http://selleckchem.com/products/linalool.html

$$$$
S5032 Mephenesin.cdx
csChFnd80/12131911322D

 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> (378)
379

>  <Formula> (378)
C10H14O3

>  <MolWeight> (378)
182.21636

>  <Cat> (378)
S5032

>  <Name> (378)
Mephenesin

>  <Synonyms> (378)
Decontractyl, Cresoxydiol, Memphenesin, Mephedan

>  <Target> (378)
NMDAR

>  <Form> (378)
free base

>  <CAS> (378)
59-47-2

>  <URL> (378)
http://selleckchem.com/products/mephenesin.html

$$$$
S5034 Melitracen hydrochloride.cdx
csChFnd80/12131911322D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4285    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    6.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    6.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    7.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185    4.0991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (379)
380

>  <Formula> (379)
C21H26ClN

>  <MolWeight> (379)
327.89084

>  <Cat> (379)
S5034

>  <Name> (379)
Melitracen hydrochloride

>  <Synonyms> (379)
Thymeol hydrochloride

>  <Target> (379)
Dopamine Receptor

>  <Form> (379)
hydrochloride 

>  <CAS> (379)
10563-70-9

>  <URL> (379)
http://selleckchem.com/products/melitracen-hydrochloride.html

$$$$
S5042 Bevantolol hydrochloride.cdx
csChFnd80/12131911322D

 26 26  0  0  0  0  0  0  0  0999 V2000
   15.6701    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6701    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4757    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    0.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4757    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    2.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2478    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0758    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2478    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0758    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0533    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8589    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308    2.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4364    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    2.8649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0391    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    4.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2969    0.2183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (380)
381

>  <Formula> (380)
C20H28ClNO4

>  <MolWeight> (380)
381.89362

>  <Cat> (380)
S5042

>  <Name> (380)
Bevantolol hydrochloride

>  <Synonyms> (380)
NC-1400 hydrochloride

>  <Target> (380)
Adrenergic Receptor

>  <Form> (380)
hydrochloride 

>  <CAS> (380)
42864-78-8

>  <URL> (380)
http://selleckchem.com/products/bevantolol-hydrochloride.html

$$$$
S5073 Donepezil.cdx
csChFnd80/12131911322D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8357    6.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994    7.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    4.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056    6.0697    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6461    8.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056    6.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    7.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1056    4.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    5.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5055    4.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2030    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5007    2.4308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2007    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3015    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2975    2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7013    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7032    2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3989    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (381)
382

>  <Formula> (381)
C24H29NO3

>  <MolWeight> (381)
379.49196

>  <Cat> (381)
S5073

>  <Name> (381)
Donepezil

>  <Synonyms> (381)
Aricept, Donepezilo

>  <Target> (381)
AChR

>  <Form> (381)
free base

>  <CAS> (381)
120014-06-4

>  <URL> (381)
http://selleckchem.com/products/donepezil.html

$$$$
S5088 Labetalone hydrochloride.cdx
csChFnd80/12131911322D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4294    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2880    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    0.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1467    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3689    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9245    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7175    2.7914    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3689    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5762    2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7175    4.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7833    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5762    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7833    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8586    5.1805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  3  2  0  0  0  0
 13  3  1  0  0  0  0
  6  4  1  0  0  0  0
  4  9  1  0  0  0  0
 12  5  1  0  0  0  0
 14  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  6  2  0  0  0  0
 10  8  1  0  0  0  0
  9 12  2  0  0  0  0
 18 10  1  0  0  0  0
 15 17  1  0  0  0  0
 16 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 17 18  1  0  0  0  0
 21 18  1  0  0  0  0
 23 19  1  0  0  0  0
 22 20  2  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
M  END
>  <Mol_ID> (382)
383

>  <Formula> (382)
C19H23ClN2O3

>  <MolWeight> (382)
362.85052

>  <Cat> (382)
S5088

>  <Name> (382)
Labetalone hydrochloride

>  <Synonyms> (382)
Benzoic amide

>  <Target> (382)
Adrenergic Receptor

>  <Form> (382)
hydrochloride 

>  <CAS> (382)
96441-14-4

>  <URL> (382)
http://selleckchem.com/products/labetalone-hydrochloride.html

$$$$
S5222 Coluracetam.cdx
csChFnd80/12131911322D

 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
    5.8263    4.2709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    2.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7605    3.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    4.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    6.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    5.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    6.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    6.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (383)
384

>  <Formula> (383)
C19H23N3O3

>  <MolWeight> (383)
341.40422

>  <Cat> (383)
S5222

>  <Name> (383)
Coluracetam

>  <Synonyms> (383)
MKC-231, BCI-540

>  <Target> (383)
Others

>  <Form> (383)
free base

>  <CAS> (383)
135463-81-9

>  <URL> (383)
http://selleckchem.com/products/coluracetam.html

$$$$
S5302 6-Methoxy-2-naphthoic acid.cdx
csChFnd80/12131911322D

 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
    9.6970    2.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6990    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  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  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
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (384)
385

>  <Formula> (384)
C12H10O3

>  <MolWeight> (384)
202.206

>  <Cat> (384)
S5302

>  <Name> (384)
6-Methoxy-2-naphthoic acid

>  <Synonyms> (384)
6-Methoxy-2-naphthalenecarboxylic acid

>  <Target> (384)
NMDAR

>  <Form> (384)
free base

>  <CAS> (384)
2471-70-7

>  <URL> (384)
http://selleckchem.com/products/6-methoxy-2-naphthoic-acid.html

$$$$
S1151 Ibutamoren mesylate.cdx
csChFnd80/12131911322D

 42 44  0  0  0  0  0  0  0  0999 V2000
    9.7586    3.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554    4.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8502    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5676    4.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586    2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5697    4.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4609    6.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9667    3.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4180    3.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5676    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2642    6.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554    7.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2154    2.8036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4180    2.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281    7.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3896    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0824    1.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3484    1.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950    2.0842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    1.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    4.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    3.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    6.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    7.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    6.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    8.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    7.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598    3.3597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1598    3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598    1.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598    4.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9598    3.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  6  0  0  0
 20 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
 25 28  2  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
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 38 42  2  0  0  0  0
M  END
>  <Mol_ID> (385)
386

>  <Formula> (385)
C28H40N4O8S2

>  <MolWeight> (385)
624.7692

>  <Cat> (385)
S1151

>  <Name> (385)
Ibutamoren mesylate

>  <Form> (385)
mesylate

>  <CAS> (385)
159752-10-0

$$$$
S4889 Perospirone hydrochloride.cdx
csChFnd80/12131911322D

 33 36  0  0  0  0  0  0  0  0999 V2000
   14.3852    2.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2000    3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9853    2.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2165    1.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399    2.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8985    4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2859    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2844    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399    1.5717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5679    3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9318    5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8844    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2665    5.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1924    2.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991    3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    4.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    5.3410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2011    7.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    3.9411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2097    2.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    6.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    3.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    5.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    6.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    2.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
  5  9  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 23 25  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
M  END
>  <Mol_ID> (386)
387

>  <Formula> (386)
C23H31ClN4O2S

>  <MolWeight> (386)
463.03584

>  <Cat> (386)
S4889

>  <Name> (386)
Perospirone hydrochloride

>  <Synonyms> (386)
SM-9018 hydrochloride

>  <Target> (386)
5-HT Receptor,Dopamine Receptor

>  <Form> (386)
hydrochloride 

>  <CAS> (386)
129273-38-7

>  <URL> (386)
http://selleckchem.com/products/perospirone-hydrochloride.html

$$$$
S5324 Oxidopamine (hydrobromide).cdx
csChFnd80/12131911322D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    0.5282    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (387)
388

>  <Formula> (387)
C8H12BrNO3

>  <MolWeight> (387)
250.08978

>  <Cat> (387)
S5324

>  <Name> (387)
Oxidopamine (hydrobromide)

>  <Synonyms> (387)
6-hydroxydopamine; 6-OHDA; 2,4,5-trihydroxyphenethylamine

>  <Target> (387)
Dopamine Receptor

>  <Form> (387)
hydrobromide 

>  <CAS> (387)
636-00-0

>  <URL> (387)
http://selleckchem.com/products/oxidopamine-hydrobromide.html

$$$$
S5253 Cisapride.cdx
csChFnd80/12131911322D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
 12  7  1  1  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (388)
389

>  <Formula> (388)
C23H29ClFN3O4

>  <MolWeight> (388)
465.9454632

>  <Cat> (388)
S5253

>  <Name> (388)
Cisapride

>  <Synonyms> (388)
Kaudalit, Kinestase, Prepulsid, Presid, Pridesia, Propulsid

>  <Target> (388)
5-HT Receptor

>  <CAS> (388)
81098-60-4

>  <URL> (388)
http://selleckchem.com/products/cisapride.html

$$$$
S5337 Rauwolscine hydrochloride.cdx
csChFnd80/12131911322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.3195    6.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    5.5107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1714    7.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    5.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    8.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295    6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133    5.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    3.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1075    9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1506    4.3745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0748    2.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6969    9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4185    3.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3371    1.5753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9552    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194    0.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    1.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007    4.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    2.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227    5.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3173    3.9396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 27  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  6  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (389)
390

>  <Formula> (389)
C21H27ClN2O3

>  <MolWeight> (389)
390.90368

>  <Cat> (389)
S5337

>  <Name> (389)
Rauwolscine hydrochloride

>  <Synonyms> (389)
Isoyohimbine hydrochloride, ¦Á-Yohimbine hydrochloride, corynanthidine hydrochloride

>  <Target> (389)
Adrenergic Receptor

>  <Form> (389)
hydrochloride 

>  <CAS> (389)
6211-32-1

>  <URL> (389)
http://selleckchem.com/products/rauwolscine-hydrochloride.html

$$$$
S5481 Molindone hydrochloride.cdx
csChFnd80/12131911322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8866    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.1805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6416    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    6.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    6.2764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    6.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    8.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    8.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    9.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (390)
391

>  <Formula> (390)
C16H25ClN2O2

>  <MolWeight> (390)
312.8349

>  <Cat> (390)
S5481

>  <Name> (390)
Molindone hydrochloride

>  <Synonyms> (390)
N/A

>  <Target> (390)
Dopamine Receptor

>  <Form> (390)
hydrochloride 

>  <CAS> (390)
 15622-65-8

>  <URL> (390)
http://selleckchem.com/products/molindone-hydrochloride.html

$$$$
S5071 Duloxetine.cdx
csChFnd80/12131911322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3845    6.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    4.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    7.1301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    4.9234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4439    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    7.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    8.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    8.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    4.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    4.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2366    4.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  6  0  0  0
  7  1  2  0  0  0  0
  2  3  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  2  0  0  0  0
  3  5  1  0  0  0  0
  8  4  1  0  0  0  0
 11  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 17 10  1  0  0  0  0
 19 10  2  0  0  0  0
 15 11  1  0  0  0  0
 12 15  1  0  0  0  0
 18 12  1  0  0  0  0
 14 13  1  0  0  0  0
 17 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (391)
392

>  <Formula> (391)
C18H19NOS

>  <MolWeight> (391)
297.41456

>  <Cat> (391)
S5071

>  <Name> (391)
Duloxetine

>  <Synonyms> (391)
LY-248686

>  <Target> (391)
5-HT Receptor

>  <Form> (391)
free base

>  <CAS> (391)
116539-59-4

>  <URL> (391)
http://selleckchem.com/products/duloxetine.html

$$$$
S5153 Tetrahydroberberine.cdx
csChFnd80/12131911322D

 25 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 18  2  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (392)
393

>  <Formula> (392)
C20H21NO4

>  <MolWeight> (392)
339.38504

>  <Cat> (392)
S5153

>  <Name> (392)
Tetrahydroberberine

>  <Synonyms> (392)
Canadine

>  <Target> (392)
Dopamine Receptor,5-HT Receptor

>  <Form> (392)
free base

>  <CAS> (392)
522-97-4

>  <URL> (392)
http://selleckchem.com/products/tetrahydroberberine.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/12131911322D

 46 45  0  0  0  0  0  0  0  0999 V2000
    7.3289    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    2.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    2.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6775    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1759    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    4.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888    2.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8135    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5942    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8066    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1693    4.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    6.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2315    5.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    7.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903    6.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    8.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002    8.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    7.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    7.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    6.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    8.3663    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6365    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    9.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    6.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3476    8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    7.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7723    8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (393)
394

>  <Formula> (393)
C34H56N2O10

>  <MolWeight> (393)
652.81584

>  <Cat> (393)
S5341

>  <Name> (393)
Metroprolol succinate

>  <Synonyms> (393)
Metoprolol succinate

>  <Target> (393)
Adrenergic Receptor

>  <Form> (393)
succinate

>  <CAS> (393)
98418-47-4

>  <URL> (393)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5281 Dapiprazole Hydrochloride.cdx
csChFnd80/12131911322D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.2559    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9055    6.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    5.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667    4.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6172    3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6119    4.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986    2.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744    1.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838    2.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    1.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (394)
395

>  <Formula> (394)
C19H28ClN5

>  <MolWeight> (394)
361.91212

>  <Cat> (394)
S5281

>  <Name> (394)
Dapiprazole Hydrochloride

>  <Synonyms> (394)
Glamidolo Hydrochloride, Reversil Hydrochloride

>  <Target> (394)
Adrenergic Receptor

>  <Form> (394)
hydrochloride

>  <CAS> (394)
72822-13-0

>  <URL> (394)
http://selleckchem.com/products/dapiprazole-hydrochloride.html

$$$$
Tegaserod maleate.cdx
csChFnd80/12131911322D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8938    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    1.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1726    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8099    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0223    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    5.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1523    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0450    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8547    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2547    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1547    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
M  END
>  <Mol_ID> (395)
396

>  <Formula> (395)
C20H27N5O5

>  <MolWeight> (395)
417.45888

>  <Cat> (395)
S5401

>  <Name> (395)
Tegaserod Maleate

>  <Synonyms> (395)
N/A

>  <Target> (395)
5-HT Receptor

>  <Form> (395)
maleate

>  <CAS> (395)
189188-57-6

>  <URL> (395)
http://selleckchem.com/products/tegaserod-maleate.html

$$$$
S5427 Alloxazine.cdx
csChFnd80/12131911322D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (396)
397

>  <Formula> (396)
C10H6N4O2

>  <MolWeight> (396)
214.18024

>  <Cat> (396)
S5427

>  <Name> (396)
Alloxazine

>  <Synonyms> (396)
Isoalloxazine

>  <Target> (396)
Adenosine Receptor

>  <Form> (396)
free base

>  <CAS> (396)
490-59-5

>  <URL> (396)
http://selleckchem.com/products/alloxazine.html

$$$$
S5428 Promazine Hydrochloride.cdx
csChFnd80/12131911322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6536    2.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    4.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    4.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313    1.4664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (397)
398

>  <Formula> (397)
C17H21ClN2S

>  <MolWeight> (397)
320.88004

>  <Cat> (397)
S5428

>  <Name> (397)
Promazine hydrochloride

>  <Synonyms> (397)
Romtiazin hydrochloride, Sinophenin hydrochloride

>  <Target> (397)
Dopamine Receptor,5-HT Receptor

>  <Form> (397)
hydrochloride 

>  <CAS> (397)
53-60-1

>  <URL> (397)
http://selleckchem.com/products/promazine-hydrochloride.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/12131911322D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (398)
399

>  <Formula> (398)
C15H25NO3

>  <MolWeight> (398)
267.3639

>  <Cat> (398)
S5430

>  <Name> (398)
Metoprolol

>  <Synonyms> (398)
N/A

>  <Target> (398)
Adrenergic Receptor

>  <Form> (398)
free base

>  <CAS> (398)
51384-51-1

>  <URL> (398)
http://selleckchem.com/products/metoprolol.html

$$$$
S5432 N-(2-Chloroethyl)dibenzylamine Hydrochloride.cdx
csChFnd80/12131911322D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.8388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.3388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (399)
400

>  <Formula> (399)
C16H19Cl2N

>  <MolWeight> (399)
296.23476

>  <Cat> (399)
S5432

>  <Name> (399)
Dibenamine Hydrochloride

>  <Synonyms> (399)
N-(2-Chloroethyl)dibenzylamine Hydrochloride, Sympatholytin Hydrochloride, Dibenzyl chlorethylamine, 

>  <Target> (399)
Adrenergic Receptor

>  <Form> (399)
hydrochloride 

>  <CAS> (399)
55-43-6

>  <URL> (399)
http://selleckchem.com/products/dibenamine-hydrochloride.html

$$$$
S5472 Nafronyl oxalate salt.cdx
csChFnd80/12131911322D

 34 35  0  0  0  0  0  0  0  0999 V2000
    4.8154    2.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087    2.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    2.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3087    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    7.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8504    6.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0110    4.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    6.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9536    5.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1555    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3680    2.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1555    4.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7307    3.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431    1.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (400)
401

>  <Formula> (400)
C26H35NO7

>  <MolWeight> (400)
473.5586

>  <Cat> (400)
S5472

>  <Name> (400)
Nafronyl oxalate salt

>  <Synonyms> (400)
N/A

>  <Target> (400)
5-HT Receptor

>  <Form> (400)
oxalate 

>  <CAS> (400)
474972

>  <URL> (400)
http://selleckchem.com/products/nafronyl-oxalate-salt.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/12131911322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9214    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    6.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    6.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    7.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    7.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    5.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    5.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    8.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    5.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    6.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    3.3658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (401)
402

>  <Formula> (401)
C18H23ClN2

>  <MolWeight> (401)
302.84162

>  <Cat> (401)
S5485

>  <Name> (401)
Desipramine Hydrochloride

>  <Synonyms> (401)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (401)
5-HT Receptor

>  <Form> (401)
hydrochloride 

>  <CAS> (401)
 58-28-6

>  <URL> (401)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5506 Vortioxetine.cdx
csChFnd80/12131911322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (402)
403

>  <Formula> (402)
C18H22N2S

>  <MolWeight> (402)
298.44568

>  <Cat> (402)
S5506

>  <Name> (402)
Vortioxetine

>  <Synonyms> (402)
N/A

>  <Target> (402)
5-HT Receptor

>  <Form> (402)
free base

>  <CAS> (402)
508233-74-7

>  <URL> (402)
http://selleckchem.com/products/vortioxetine.html

$$$$
S5511 Ethyl (triphenylphosphoranylidene) acetate.cdx
csChFnd80/12131911322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.9836    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    5.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    2.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    6.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    4.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    3.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    4.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    7.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    6.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    3.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    5.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9308    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    7.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (403)
404

>  <Formula> (403)
C22H21O2P

>  <MolWeight> (403)
348.374701

>  <Cat> (403)
S5511

>  <Name> (403)
Ethyl (triphenylphosphoranylidene) acetate

>  <Synonyms> (403)
(Carbethoxymethylene)triphenylphosphorane, Triphenylcarbethoxymethylenephosphorane, Ethyl 2-(tripheny

>  <Target> (403)
AChR

>  <Form> (403)
free base

>  <CAS> (403)
1099-45-2

>  <URL> (403)
http://selleckchem.com/products/ethyl-triphenylphosphoranylidene-acetate.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/12131911322D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8581    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5576    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1949    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4073    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8322    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2613    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (404)
405

>  <Formula> (404)
C25H37NO4

>  <MolWeight> (404)
415.56558

>  <Cat> (404)
S5527

>  <Name> (404)
Salmeterol

>  <Synonyms> (404)
Astmerole, GR-33343X, SN408D

>  <Target> (404)
Adrenergic Receptor

>  <Form> (404)
free base

>  <CAS> (404)
89365-50-4

>  <URL> (404)
http://selleckchem.com/products/salmeterol.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/12131911322D

 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> (405)
406

>  <Formula> (405)
C17H20N2O2

>  <MolWeight> (405)
284.3529

>  <Cat> (405)
S5538

>  <Name> (405)
Tropisetron

>  <Synonyms> (405)
ICS 205-930

>  <Target> (405)
5-HT Receptor,AChR

>  <Form> (405)
free base

>  <CAS> (405)
89565-68-4

>  <URL> (405)
http://selleckchem.com/products/tropisetron.html

$$$$
S5239 Paroxetine mesylate.cdx
csChFnd80/12131911322D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    4.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    2.8048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2173    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    6.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191    8.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4373    7.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191    6.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    8.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772    6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598    8.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772    9.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4913    3.4948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4913    2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4913    4.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8885    3.4948    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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  4  7  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 18 20  2  0  0  0  0
 14 21  1  0  0  0  0
 13 14  1  0  0  0  0
  3 13  1  1  0  0  0
 10 24  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (406)
407

>  <Formula> (406)
C20H24FNO6S

>  <MolWeight> (406)
425.4710632

>  <Cat> (406)
S5239

>  <Name> (406)
Paroxetine mesylate

>  <Synonyms> (406)
N/A

>  <Target> (406)
5-HT Receptor

>  <Form> (406)
Mesylate

>  <CAS> (406)
217797-14-3

>  <URL> (406)
http://selleckchem.com/products/paroxetine-mesylate.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/12131911322D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7504    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  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 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  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
 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
M  END
>  <Mol_ID> (407)
408

>  <Formula> (407)
C19H26ClNO2

>  <MolWeight> (407)
335.86824

>  <Cat> (407)
S5267

>  <Name> (407)
Nylidrin Hydrochloride

>  <Synonyms> (407)
Buphenine hydrochloride

>  <Target> (407)
¦Â-adrenergic receptor

>  <Form> (407)
hydrochloride 

>  <CAS> (407)
849-55-8

>  <URL> (407)
http://selleckchem.com/products/.html

$$$$
S5326 Dolasetron.cdx
csChFnd80/12131911322D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.6201    2.4890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6336    3.8759    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4074    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    4.5605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4218    4.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    2.5005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0548    2.4711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6358    2.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    3.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    1.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6856    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723    3.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8165    0.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9108    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3723    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2098    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099    1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7957    3.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7355    2.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    1.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    5.9588    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 25  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
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 10  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <Mol_ID> (408)
409

>  <Formula> (408)
C19H20N2O3

>  <MolWeight> (408)
324.3737

>  <Cat> (408)
S5326

>  <Name> (408)
Dolasetron

>  <Synonyms> (408)
MDL-73147

>  <Target> (408)
5-HT3

>  <Form> (408)
free base

>  <CAS> (408)
115956-12-2

>  <URL> (408)
http://selleckchem.com/products/.html

$$$$
S5357 Safinamide.cdx
csChFnd80/12131911322D

 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
   13.3643    3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1573    5.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5743    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3641    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    2.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5743    5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7867    3.5100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    1.3975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.5031    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
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  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
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (409)
410

>  <Formula> (409)
C17H19FN2O2

>  <MolWeight> (409)
302.3433632

>  <Cat> (409)
S5357

>  <Name> (409)
Safinamide

>  <Synonyms> (409)
EMD-1195686, PNU-15774E

>  <Target> (409)
MAO

>  <Form> (409)
free base

>  <CAS> (409)
133865-89-1

>  <URL> (409)
http://selleckchem.com/products/safinamide.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/12131911322D

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.0566    4.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714    3.5916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4912    4.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    6.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0753    7.1886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    4.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529    2.4746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8887    6.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8026    3.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    7.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    3.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628    1.3196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8026    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9715    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    0.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    8.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9193    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2089    1.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2645    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  6  0  0  0
 11  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  2  0  0  0  0
 10  3  1  0  0  0  0
 12  3  1  0  0  0  0
  5  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  5  1  0  0  0  0
 14  6  1  0  0  0  0
  8  6  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 10 23  1  1  0  0  0
 18 12  1  0  0  0  0
 13 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 22 14  1  0  0  0  0
 20 15  2  0  0  0  0
 17 25  1  1  0  0  0
 18 17  1  0  0  0  0
 18 26  1  6  0  0  0
 21 19  2  0  0  0  0
 24 19  1  0  0  0  0
 28 24  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (410)
411

>  <Formula> (410)
C15H18N8O5

>  <MolWeight> (410)
390.35402

>  <Cat> (410)
S5358

>  <Name> (410)
Regadenoson

>  <Synonyms> (410)
CVT-3146, Lexiscan

>  <Target> (410)
Adenosine Receptor

>  <Form> (410)
free base

>  <CAS> (410)
313348-27-5  

>  <URL> (410)
http://selleckchem.com/products/regadenoson.html

$$$$
CID16020046 (CID 16020046).cdx
csChFnd80/12131911322D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.6118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9568    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    7.1773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    3.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9109    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3287    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2828    3.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3232    4.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5738    1.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471    7.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4924    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 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  8 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  1  0  0  0  0
 27 29  2  0  0  0  0
  9 30  2  0  0  0  0
  2 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
>  <Mol_ID> (411)
412

>  <Formula> (411)
C25H19N3O4

>  <MolWeight> (411)
425.43606

>  <Cat> (411)
S8694

>  <Name> (411)
CID16020046 (CID 16020046)

>  <Synonyms> (411)
N/A

>  <Target> (411)
GPR55

>  <Form> (411)
free base

>  <CAS> (411)
834903-43-4

>  <URL> (411)
http://selleckchem.com/products/.html

$$$$
S5494 Salbutamol.cdx
csChFnd80/12131911322D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.8477    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.7970    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8439    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    4.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    2.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9982    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (412)
413

>  <Formula> (412)
C13H21NO3

>  <MolWeight> (412)
239.31074

>  <Cat> (412)
S5494

>  <Name> (412)
Salbutamol

>  <Synonyms> (412)
Albuterol; AH-3365

>  <Target> (412)
¦Â-adrenergic receptor

>  <Form> (412)
free base

>  <CAS> (412)
18559-94-9

>  <URL> (412)
http://selleckchem.com/products/.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/12131911322D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.5609    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    2.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    4.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    1.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    6.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    4.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  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
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (413)
414

>  <Formula> (413)
C9H8ClN5S

>  <MolWeight> (413)
253.71132

>  <Cat> (413)
S5537

>  <Name> (413)
Tizanidine

>  <CAS> (413)
51322-75-9

$$$$
S5540 Landiolol hydrochloride.cdx
csChFnd80/12131911322D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.2156    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6397    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156    0.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    2.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8518    2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8518    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0467    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0348    2.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4654    4.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6745    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8881    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0994    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3119    4.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5238    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7360    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9480    4.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1601    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1601    6.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8047    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5885    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3722    4.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3722    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5884    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8047    2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8881    6.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    2.7358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4324    4.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588    4.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    3.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    2.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1270    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  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 20 24  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 14 28  1  1  0  0  0
  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
  5 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (414)
415

>  <Formula> (414)
C25H40ClN3O8

>  <MolWeight> (414)
546.0534

>  <Cat> (414)
S5540

>  <Name> (414)
Landiolol hydrochloride

>  <Synonyms> (414)
N/A

>  <Target> (414)
others

>  <Form> (414)
hydrochloride 

>  <CAS> (414)
144481-98-1

>  <URL> (414)
http://selleckchem.com/products/.html

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/12131911322D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2654    2.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    4.1956    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4760    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6891    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    6.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    0.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    8.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1076    6.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    2.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3154    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    9.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 11  2  0  0  0  0
 14  1  1  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  2  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 20  1  0  0  0  0
 26 22  1  0  0  0  0
 16  9  1  0  0  0  0
  6  2  1  0  0  0  0
 13 12  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (415)
416

>  <Formula> (415)
C21H25NO4

>  <MolWeight> (415)
355.4275

>  <Cat> (415)
S5559

>  <Name> (415)
Tetrahydropalmatine

>  <Form> (415)
free base

>  <CAS> (415)
2934-97-6

$$$$
S5620 NSI-189.cdx
csChFnd80/12131911322D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6995    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    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
   14.5492    7.7000    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
    3.6373    5.6000    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
    4.8497    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
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    1.4000    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
  1  2  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
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  6  9  1  0  0  0  0
  1  3  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 22 23  1  0  0  0  0
 16 22  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (416)
417

>  <Formula> (416)
C22H30N4O

>  <MolWeight> (416)
366.4998

>  <Cat> (416)
S5620

>  <Name> (416)
NSI-189

>  <Form> (416)
free base

>  <CAS> (416)
1270138-40-3

$$$$
Azasetron hydrochloride.cdx
csChFnd80/12131911322D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4528    8.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    7.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    7.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    8.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    9.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    6.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    7.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    8.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901    9.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    9.1054    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0901   10.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108    9.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    4.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    4.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    4.2151    0.0000 N   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
    1.3523    0.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.0000    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
    3.4046    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3319    2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396    1.9619    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  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
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
>  <Mol_ID> (417)
418

>  <Formula> (417)
C17H21Cl2N3O3

>  <MolWeight> (417)
386.27294

>  <Cat> (417)
S2106

>  <Name> (417)
Azasetron HCl

>  <Synonyms> (417)
N/A

>  <Target> (417)
5-HT Receptor

>  <Form> (417)
HCl

>  <CAS> (417)
123040-16-4

>  <URL> (417)
http://www.selleckchem.com/products/azasetron-hcl.html

$$$$
S9413 Yangonin.cdx
csChFnd80/12131911322D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4874    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250    2.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    6.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (418)
419

>  <Formula> (418)
C15H14O4

>  <MolWeight> (418)
258.26926

>  <Cat> (418)
S9413

>  <Name> (418)
Yangonin

>  <Form> (418)
free base

>  <CAS> (418)
500-62-9

$$$$
S9039 Albiflorin.cdx
csChFnd80/12131911322D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.1072    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4901    6.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092    7.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9208    5.4843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1079    4.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    6.0809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0890    7.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263    7.6827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8600    9.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1333    4.7843    0.0000 O   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
    4.8494    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8494    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2121    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6371    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589    9.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283    9.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5611   10.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9134   10.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9032   10.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555   10.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6178   11.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6278   12.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757   12.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5710   11.6247    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
  1  9  1  0  0  0  0
  1  6  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 14 22  1  0  0  0  0
 14 13  1  1  0  0  0
  1 13  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 27 34  2  0  0  0  0
 26 27  1  0  0  0  0
 25 26  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (419)
420

>  <Formula> (419)
C23H28O11

>  <MolWeight> (419)
480.46182

>  <Cat> (419)
S9039

>  <Name> (419)
Albiflorin

>  <Form> (419)
free base

>  <CAS> (419)
39011-90-0

$$$$
S9048 (+)-Gallocatechin.cdx
csChFnd80/12131911322D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8437    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    3.4983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2656    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    6.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    2.0930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2656    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282    6.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    7.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    3.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2009    0.0000 O   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
  3  2  2  0  0  0  0
 14  2  1  0  0  0  0
  8  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  6  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
  6 10  1  0  0  0  0
 17  6  1  0  0  0  0
  9  6  2  0  0  0  0
  7 11  1  0  0  0  0
 18  8  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
 19  9  1  0  0  0  0
 10 13  2  0  0  0  0
 20 10  1  0  0  0  0
 11 21  1  1  0  0  0
 16 14  2  0  0  0  0
 15 16  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
>  <Mol_ID> (420)
421

>  <Formula> (420)
C15H14O7

>  <MolWeight> (420)
306.26746

>  <Cat> (420)
S9048

>  <Name> (420)
(+)-Gallocatechin

>  <Form> (420)
free base

>  <CAS> (420)
970-73-0

$$$$
S9050 Boldine.cdx
csChFnd80/12131911322D

 25 28  0  0  0  0  0  0  0  0999 V2000
    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
    7.2746    2.1000    0.0000 C   0  0  2  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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    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
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    6.3000    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
    9.6995    2.1000    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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    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  1  0  0  0  0
  3 25  1  6  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (421)
422

>  <Formula> (421)
C19H21NO4

>  <MolWeight> (421)
327.37434

>  <Cat> (421)
S9050

>  <Name> (421)
Boldine

>  <Form> (421)
free base

>  <CAS> (421)
476-70-0

$$$$
S9065 Songorine.cdx
csChFnd80/12131911322D

 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
    8.0302    5.0422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6629    6.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    5.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8759    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9607    5.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2330    5.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700    7.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463    2.7174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8582    3.8746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5401    3.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    2.5091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6425    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386    1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    3.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    4.7797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    1.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    1.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    6.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    5.1203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6101    6.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
  2  1  1  6  0  0  0
  9 11  1  6  0  0  0
  4  3  1  0  0  0  0
  2  3  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6  5  1  0  0  0  0
  2 15  1  0  0  0  0
 16 15  1  0  0  0  0
  3 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 16 18  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
 15 25  1  1  0  0  0
 19 26  1  6  0  0  0
 23 27  1  1  0  0  0
 20 28  2  0  0  0  0
 10 29  1  0  0  0  0
 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> (422)
423

>  <Formula> (422)
C22H31NO3

>  <MolWeight> (422)
357.48644

>  <Cat> (422)
S9065

>  <Name> (422)
Songorine

>  <Form> (422)
free base

>  <CAS> (422)
509-24-0

$$$$
S9087 Tenuifolin.cdx
csChFnd80/12131911322D

 51 56  0  0  0  0  0  0  0  0999 V2000
    6.0396    4.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0396    3.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2570    2.4145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4743    3.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4743    4.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2570    5.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6783    2.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8888    3.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8888    4.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6783    5.2145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1062    5.2145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1062    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8888    7.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6783    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3101    4.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5275    5.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5275    6.6145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3101    7.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8290    2.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8888    5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1062    3.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    7.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    8.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5275    9.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3101    8.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8240   10.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2241   10.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6783    3.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9555    6.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    4.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    3.1112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6251    4.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    5.2145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2038    4.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2038    3.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4145    2.4145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4145    1.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3101    5.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    6.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    7.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    5.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168    3.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    1.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
  3 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 17 23  1  1  0  0  0
 11 24  1  6  0  0  0
  3 25  1  1  0  0  0
 17 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 18  1  0  0  0  0
 28 30  1  1  0  0  0
 28 31  1  6  0  0  0
  4 32  1  6  0  0  0
 10 33  1  6  0  0  0
 34 23  1  0  0  0  0
 23 35  2  0  0  0  0
  2 19  1  1  0  0  0
 36 19  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
 41 42  1  6  0  0  0
 40 43  1  1  0  0  0
 39 44  1  6  0  0  0
 18 45  1  1  0  0  0
 38 46  1  1  0  0  0
 46 47  1  0  0  0  0
  1 48  1  1  0  0  0
 24 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  2  0  0  0  0
M  END
>  <Mol_ID> (423)
424

>  <Formula> (423)
C36H56O12

>  <MolWeight> (423)
680.82264

>  <Cat> (423)
S9087

>  <Name> (423)
Tenuifolin

>  <Form> (423)
free base

>  <CAS> (423)
20183-47-5

$$$$

csChFnd80/12131911322D

 37 42  0  0  0  0  0  0  0  0999 V2000
    2.1544    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3629    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7323    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4323    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4955    3.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8246    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6475    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0399    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6093    2.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7864    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3941    3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9408    3.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9408    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6093    5.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0734    2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3524    3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9271    1.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4850    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7639    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9103    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7777    5.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4987    4.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3386    0.8943    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
  5 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
 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 14  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 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 30  1  0  0  0  0
 32 37  1  0  0  0  0
M  END
>  <Mol_ID> (424)
425

>  <Formula> (424)
C29H25N3O4S

>  <MolWeight> (424)
511.5915

>  <Cat> (424)
S8790

>  <Name> (424)
ML385

>  <Synonyms> (424)
N/A

>  <Target> (424)
Nrf2

>  <Form> (424)
Free Base

>  <CAS> (424)
846557-71-9

>  <URL> (424)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/12131911322D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (425)
426

>  <Formula> (425)
C8H11NO3

>  <MolWeight> (425)
169.17784

>  <Cat> (425)
S9507

>  <Name> (425)
(?)-Norepinephrine

>  <Synonyms> (425)
Arterenol, Levarterenol

>  <Target> (425)
Adrenergic Receptor

>  <Form> (425)
Free Base

>  <CAS> (425)
51-41-2

>  <URL> (425)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/12131911322D

 17 19  0  0  0  0  0  0  0  0999 V2000
    7.1160    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    4.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    4.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.5505    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5505    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    1.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    3.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.5058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    3.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (426)
427

>  <Formula> (426)
C11H10BrN5

>  <MolWeight> (426)
292.1346

>  <Cat> (426)
S9508

>  <Name> (426)
Brimonidine

>  <Synonyms> (426)
Bromoxidine, UK 14304

>  <Target> (426)
Adrenergic Receptor

>  <Form> (426)
Free Base

>  <CAS> (426)
59803-98-4

>  <URL> (426)
http://www.selleckchem.com/products/brimonidine.html

$$$$

csChFnd80/12131911322D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.8137    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818    4.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    4.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098    0.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278    2.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.3225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    6.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849    0.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4527    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6634    2.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0883    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6595    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609    0.2396    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
  6 10  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
 17 18  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (427)
428

>  <Formula> (427)
C15H25ClN2O4S

>  <MolWeight> (427)
364.888

>  <Cat> (427)
S9509

>  <Name> (427)
Tiapride Hydrochloride 

>  <Synonyms> (427)
N/A

>  <Target> (427)
Dopamine Receptor

>  <Form> (427)
hydrochloride

>  <CAS> (427)
51012-33-0

>  <URL> (427)
http://www.selleckchem.com/products/tiapride-hydrochloride.html

$$$$

csChFnd80/12131911322D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9495    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    1.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455    3.3861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (428)
429

>  <Formula> (428)
C19H22ClN

>  <MolWeight> (428)
299.83768

>  <Cat> (428)
S9510

>  <Name> (428)
Protriptyline hydrochloride

>  <Synonyms> (428)
N/A

>  <Target> (428)
5-HT Receptor

>  <Form> (428)
hydrochloride

>  <CAS> (428)
1225-55-4

>  <URL> (428)
http://www.selleckchem.com/products/protriptyline-hydrochloride.html

$$$$

csChFnd80/12131911322D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.5093    5.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4089    4.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    5.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352    4.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    3.4415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8505    5.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    4.3142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0924    3.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7319    2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975    2.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5005    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    2.4110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5005    4.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091    3.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1271    2.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091    4.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2994    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1259    5.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2994    4.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1567    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  6  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  1  0  0  0
M  END
>  <Mol_ID> (429)
430

>  <Formula> (429)
C17H24BrNO4

>  <MolWeight> (429)
386.28076

>  <Cat> (429)
S9560

>  <Name> (429)
Anisodamine Hydrobromide

>  <Synonyms> (429)
6-Hydroxyhyoscyamine 

>  <Target> (429)
Immunology & Inflamm

>  <Form> (429)
Hydrobromide

>  <CAS> (429)
55449-49-5

>  <URL> (429)
http://www.selleckchem.com/products/anisodamine-hydrobromide.html

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/12131911322D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.6407    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    3.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887    1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (430)
431

>  <Formula> (430)
C11H6O4

>  <MolWeight> (430)
202.16294

>  <Cat> (430)
S9174

>  <Name> (430)
Xanthotoxol

>  <Form> (430)
free base

>  <CAS> (430)
2009-24-7

$$$$
S9176 Pimpinellin.cdx
csChFnd80/12131911322D

 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> (431)
432

>  <Formula> (431)
C13H10O5

>  <MolWeight> (431)
246.2155

>  <Cat> (431)
S9176

>  <Name> (431)
Pimpinellin

>  <CAS> (431)
131-12-4

$$$$
S9189 Oroxin A.cdx
csChFnd80/12131911322D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   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
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   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
    4.8496    4.2000    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
    7.2746    4.2000    0.0000 O   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
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   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
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  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
  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  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (432)
433

>  <Formula> (432)
C21H20O10

>  <MolWeight> (432)
432.3775

>  <Cat> (432)
S9189

>  <Name> (432)
Oroxin A

>  <Form> (432)
free base

>  <CAS> (432)
57396-78-8

$$$$
S9249 Securinine.cdx
csChFnd80/12131911322D

 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> (433)
434

>  <Formula> (433)
C13H15NO2

>  <MolWeight> (433)
217.2637

>  <Cat> (433)
S9249

>  <Name> (433)
Securinine

>  <Form> (433)
free base

>  <CAS> (433)
5610-40-2

$$$$
S9258 (+)-Isocorynoline.cdx
csChFnd80/12131911322D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8516    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    5.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    2.0869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2854    4.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    6.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    6.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    1.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    5.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5041    3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    5.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    7.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5041    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811    8.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    0.6897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 22  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (434)
435

>  <Formula> (434)
C20H23NO4

>  <MolWeight> (434)
341.40092

>  <Cat> (434)
S9258

>  <Name> (434)
(+)-Isocorynoline

>  <Form> (434)
free base

>  <CAS> (434)
475-67-2

$$$$
S9285 Fargesin.cdx
csChFnd80/12131911322D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.9942    2.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0753    3.2089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3187    2.7872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7910    2.6466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9347    1.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1563    4.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    4.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9568    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    4.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    2.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    5.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9568    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    4.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292    0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    5.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1753    2.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1730    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3422    2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4236    0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9235    1.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    4.2446    0.0000 H   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
  9  1  1  0  0  0  0
  1 28  1  6  0  0  0
  4  2  1  0  0  0  0
 10  2  1  0  0  0  0
  2 29  1  6  0  0  0
  6  3  1  0  0  0  0
  3  8  1  1  0  0  0
  4  7  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 12  7  2  0  0  0  0
 20  7  1  0  0  0  0
 13  8  1  0  0  0  0
 21  8  2  0  0  0  0
 11 12  1  0  0  0  0
 16 11  1  0  0  0  0
 11 15  2  0  0  0  0
 14 13  2  0  0  0  0
 24 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 23  2  0  0  0  0
 25 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
>  <Mol_ID> (435)
436

>  <Formula> (435)
C21H22O6

>  <MolWeight> (435)
370.39578

>  <Cat> (435)
S9285

>  <Name> (435)
Fargesin

>  <Form> (435)
free base

>  <CAS> (435)
31008-19-2

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/12131911322D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0910    0.5952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 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
 15 20  2  0  0  0  0
  7 20  1  0  0  0  0
 10 21  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (436)
437

>  <Formula> (436)
C18H19Cl2NS

>  <MolWeight> (436)
352.32116

>  <Cat> (436)
S5399

>  <Name> (436)
Chlorprothixene hydrochloride

>  <Target> (436)
AmpC Beta-Lactamase

>  <Form> (436)
free base

>  <CAS> (436)
6469-93-8

>  <URL> (436)
http://selleckchem.com/products/.html

$$$$
S5564 Xylazine.cdx
csChFnd80/12131911322D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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  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
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (437)
438

>  <Formula> (437)
C12H16N2S

>  <MolWeight> (437)
220.33384

>  <Cat> (437)
S5564

>  <Name> (437)
Xylazine

>  <Target> (437)
Adrenergic Receptor

>  <Form> (437)
free base

>  <CAS> (437)
7361-61-7

>  <URL> (437)
http://selleckchem.com/products/.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/12131911322D

 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
    2.4249    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055    1.4159    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 14  1  0  0  0  0
  7  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  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 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 33  1  0  0  0  0
A   36
?0.5H2O?
M  END
>  <Mol_ID> (438)
439

>  <Formula> (438)
C24H29N2O8PR

>  <MolWeight> (438)
504.469421

>  <Cat> (438)
S5703

>  <Name> (438)
Carvedilol Phosphate

>  <Target> (438)
Others

>  <Form> (438)
free base

>  <CAS> (438)
610309-89-2 

>  <URL> (438)
http://selleckchem.com/products/.html

$$$$
S5287 Tiletamine Hydrochloride.cdx
csChFnd80/12131911322D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6556    3.1333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3022    2.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    3.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608    4.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    3.6617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    5.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    5.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    6.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    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
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (439)
440

>  <Formula> (439)
C12H18ClNOS

>  <MolWeight> (439)
259.79542

>  <Cat> (439)
S5287

>  <Name> (439)
Tiletamine Hydrochloride

>  <Target> (439)
ER-alpha

>  <CAS> (439)
14176-50-2

>  <URL> (439)
http://selleckchem.com/products/.html

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/12131911322D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2745    9.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    8.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   10.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    7.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    7.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4923    9.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8362   11.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875    5.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   10.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    8.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1034    8.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   10.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9312    7.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    7.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3229    7.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3673    5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    8.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1507    6.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1950    4.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5867    4.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4145    3.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8506    2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8062    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6783    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6340    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0700    1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1144    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0684    3.8591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  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
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  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
 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
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (440)
441

>  <Formula> (440)
C25H33Cl2N5O2

>  <MolWeight> (440)
506.46782

>  <Cat> (440)
S5398

>  <Name> (440)
Nefazodone hydrochloride

>  <Target> (440)
5-HT Receptor

>  <Form> (440)
free base

>  <CAS> (440)
82752-99-6

>  <URL> (440)
http://selleckchem.com/products/.html

$$$$
S5663 Minaprine dihydrochloride.cdx
csChFnd80/12131911322D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.4158    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0531    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2656    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6904    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9029    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9029    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1153    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1153    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7887    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 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
M  END
>  <Mol_ID> (441)
442

>  <Formula> (441)
C17H24Cl2N4O

>  <MolWeight> (441)
371.30466

>  <Cat> (441)
S5663

>  <Name> (441)
Minaprine dihydrochloride

>  <Target> (441)
Others

>  <Form> (441)
free base

>  <CAS> (441)
25905-77-5

>  <URL> (441)
http://selleckchem.com/products/.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/12131911322D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6255    2.8446    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4131    2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    4.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    4.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    4.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713    4.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7543    2.2188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (442)
443

>  <Formula> (442)
C18H24ClNO

>  <MolWeight> (442)
305.84226

>  <Cat> (442)
S5664

>  <Name> (442)
Orphenadrine Hydrochloride

>  <Target> (442)
Others

>  <Form> (442)
free base

>  <CAS> (442)
341-69-5

>  <URL> (442)
http://selleckchem.com/products/.html

$$$$
S5723 Carvedilol EP IMpurity E.cdx
csChFnd80/12131911322D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4284    3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    3.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4731    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (443)
444

>  <Formula> (443)
C9H14ClNO2

>  <MolWeight> (443)
203.66596

>  <Cat> (443)
S5723

>  <Name> (443)
Carvedilol EP IMpurity E

>  <Target> (443)
Others

>  <Form> (443)
free base

>  <CAS> (443)
64464-07-9

>  <URL> (443)
http://selleckchem.com/products/.html

$$$$
S5217 Arformoterol Tartrate.cdx
csChFnd80/12131911322D

 36 36  0  0  0  0  0  0  0  0999 V2000
   14.5492    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.1609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    5.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4685    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6810    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6810    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1058    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.1609    0.0000 H   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
  6  1  1  0  0  0  0
  3  2  2  0  0  0  0
 12  3  1  0  0  0  0
  3  8  1  0  0  0  0
 16  4  1  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  9  5  2  0  0  0  0
 22  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  6  0  0  0
 13 15  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 14 20  1  0  0  0  0
 23 14  1  0  0  0  0
 19 14  2  0  0  0  0
 15 22  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 22 25  1  6  0  0  0
 24 23  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  5 36  1  0  0  0  0
M  END
>  <Mol_ID> (444)
445

>  <Formula> (444)
C23H30N2O10

>  <MolWeight> (444)
494.4917

>  <Cat> (444)
S5217

>  <Name> (444)
Arformoterol Tartrate

>  <Synonyms> (444)
(R,R)-Formoterol

>  <Target> (444)
Others

>  <Form> (444)
Tartrate

>  <CAS> (444)
200815-49-2

>  <URL> (444)
http://selleckchem.com/products/.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/12131911322D

 29 32  0  0  0  0  0  0  0  0999 V2000
   12.4779    9.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    8.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406    6.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406    8.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    9.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    8.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9028    9.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531   10.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    4.8083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8406    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    4.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    4.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    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 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  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
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  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 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  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 25  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  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
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (445)
446

>  <Formula> (445)
C24H28N2O3

>  <MolWeight> (445)
392.49072

>  <Cat> (445)
S5654

>  <Name> (445)
Indacaterol

>  <Synonyms> (445)
N/A

>  <Target> (445)
Adrenergic Receptor

>  <Form> (445)
free base

>  <CAS> (445)
312753-06-3

>  <URL> (445)
http://selleckchem.com/products/indacaterol.html

$$$$
S5655 Venlafaxine.cdx
csChFnd80/12131911322D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7534    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747    1.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1322    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5532    1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0321    2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (446)
447

>  <Formula> (446)
C17H27NO2

>  <MolWeight> (446)
277.40178

>  <Cat> (446)
S5655

>  <Name> (446)
Venlafaxine

>  <Synonyms> (446)
Wy 45030

>  <Target> (446)
5-HT Receptor

>  <CAS> (446)
93413-69-5

>  <URL> (446)
http://selleckchem.com/products/venlafaxine.html

$$$$
S5714 lurasidone.cdx
csChFnd80/12131911322D

 37 43  0  0  0  0  0  0  0  0999 V2000
    9.4949    6.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8949    6.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5949    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8949    3.6763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4949    3.6763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7949    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949    2.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949    2.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    1.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    1.7642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    5.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5949    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9949    2.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8177    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3852    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1492    1.7642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3617    1.0642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5742    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5742    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3617    3.8642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0116    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1492    3.1642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8177    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3852    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0028    4.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0029    0.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 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
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 22  1  0  0  0  0
  4 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  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  1  0  0  0
 28 32  1  1  0  0  0
 31 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 33 36  1  6  0  0  0
 27 37  1  6  0  0  0
M  END
>  <Mol_ID> (447)
448

>  <Formula> (447)
C28H36N4O2S

>  <MolWeight> (447)
492.67604

>  <Cat> (447)
S5714

>  <Name> (447)
lurasidone

>  <Synonyms> (447)
SM-13496

>  <Target> (447)
Dopamine Receptor,5-HT Receptor

>  <Form> (447)
free base

>  <CAS> (447)
367514-87-2

>  <URL> (447)
http://selleckchem.com/products/lurasidone.html

$$$$
Tamsulosin.cdx
csChFnd80/12131911322D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    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  2  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
 14 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 14  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  2  0  0  0  0
 17 28  2  0  0  0  0
M  END
>  <Mol_ID> (448)
449

>  <Formula> (448)
C20H28N2O5S

>  <MolWeight> (448)
408.51172

>  <Cat> (448)
S1435

>  <Name> (448)
Tamsulosin

>  <Target> (448)
alpha1 adrenoreceptor

>  <CAS> (448)
106133-20-4

>  <URL> (448)
https://www.selleckchem.com/products/Tamsulosin-hydrochloride.html

$$$$
S5565 Triflupromazine hydrochloride.cdx
csChFnd80/12131911322D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    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
    7.7870    4.0124    0.0000 F   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    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    6.5245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (449)
450

>  <Formula> (449)
C18H20ClF3N2S

>  <MolWeight> (449)
388.8780096

>  <Cat> (449)
S5565

>  <Name> (449)
Triflupromazine hydrochloride

>  <Target> (449)
D1/D2 receptor

>  <CAS> (449)
1098-60-8

$$$$

csChFnd80/12131911322D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3664    3.5243    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    1.1181    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
A   23
0.5H2O
M  END
>  <Mol_ID> (450)
451

>  <Formula> (450)
C16H23ClN2O3R

>  <MolWeight> (450)
326.81842

>  <Cat> (450)
S2083

>  <Name> (450)
Procaterol HCl

>  <Synonyms> (450)
OPC-2009

>  <Target> (450)
Adrenergic Receptor

>  <Form> (450)
hydrochloride

>  <CAS> (450)
62929-91-3

>  <URL> (450)
http://www.selleckchem.com/products/procaterol-hcl.html

$$$$

csChFnd80/12131911322D

  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> (451)
452

>  <Formula> (451)
C6H11NO2

>  <MolWeight> (451)
129.15704

>  <Cat> (451)
S5612

>  <Name> (451)
Isonipecotic acid

>  <Synonyms> (451)
4-Piperidinecarboxylic acid, 4-Carboxypiperidine, Hexahydroisonicotinic acid

>  <Target> (451)
GABA Receptor

>  <Form> (451)
Free Base

>  <CAS> (451)
498-94-2

>  <URL> (451)
http://www.selleckchem.com/products/isonipecotic-acid.html

$$$$

csChFnd80/12131911322D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2935    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    4.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335    4.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1576    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    2.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.4441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (452)
453

>  <Formula> (452)
C16H26ClNO3

>  <MolWeight> (452)
315.83554

>  <Cat> (452)
S5666

>  <Name> (452)
Moxisylyte hydrochloride

>  <Synonyms> (452)
thymoxamine hydrochloride

>  <Target> (452)
Adrenergic Receptor

>  <Form> (452)
hydrochloride

>  <CAS> (452)
964-52-3

>  <URL> (452)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/12131911322D

 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> (453)
454

>  <Formula> (453)
C18H24ClNO3

>  <MolWeight> (453)
337.84106

>  <Cat> (453)
S5669

>  <Name> (453)
Isoxsuprine hydrochloride

>  <Synonyms> (453)
N/A

>  <Target> (453)
Adrenergic Receptor

>  <Form> (453)
hydrochloride

>  <CAS> (453)
579-56-6

>  <URL> (453)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/12131911322D

 37 34  0  0  0  0  0  0  0  0999 V2000
   15.2177    9.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0079   10.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   10.2497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.2046    8.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7929    9.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6465    9.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9869    7.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7772    8.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5805   10.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   12.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5647    7.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   13.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4824   14.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9082   14.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    7.4055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    6.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    8.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9303    7.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1303    7.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   25.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3006    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    2.7863    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.4972    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0856    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9392    2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2796    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0698    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8732    2.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9558    4.8934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8574    0.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9558    6.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7751    6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2009    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (454)
455

>  <Formula> (454)
C22H40N2O12S

>  <MolWeight> (454)
556.6242

>  <Cat> (454)
S5683

>  <Name> (454)
Isoproterenol sulfate dihydrate

>  <Synonyms> (454)
N/A

>  <Target> (454)
Adrenergic Receptor

>  <Form> (454)
dihydrate

>  <CAS> (454)
299-95-6

>  <URL> (454)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/12131911322D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.7815    3.9508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8533    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    3.7148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2599    2.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    1.5611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384    2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    4.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    6.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146    6.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358    0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9454    2.0212    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  6  0  0  0
  5  4  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  6  0  0  0
  8  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 10  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (455)
456

>  <Formula> (455)
C15H23ClN2O

>  <MolWeight> (455)
282.80892

>  <Cat> (455)
S5693

>  <Name> (455)
Levomilnacipran Hydrochloride

>  <Synonyms> (455)
N/A

>  <Target> (455)
5-HT Receptor

>  <Form> (455)
Hydrochloride

>  <CAS> (455)
175131-60-9

>  <URL> (455)
http://www.selleckchem.com/products/levomilnacipran-hydrochloride.html

$$$$

csChFnd80/12131911322D

 15 17  0  0  0  0  0  0  0  0999 V2000
    1.2105    2.8062    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4208    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    5.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    4.9701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    6.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    6.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (456)
457

>  <Formula> (456)
C13H16N2

>  <MolWeight> (456)
200.27954

>  <Cat> (456)
S5727

>  <Name> (456)
Tetryzoline

>  <Synonyms> (456)
Tetrahydrozoline

>  <Target> (456)
Adrenergic Receptor

>  <Form> (456)
Free Base

>  <CAS> (456)
84-22-0

>  <URL> (456)
http://www.selleckchem.com/products/tetryzoline.html

$$$$

csChFnd80/12131911322D

 19 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    4.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    4.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296    1.1377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (457)
458

>  <Formula> (457)
C12H19ClN2O4

>  <MolWeight> (457)
290.74326

>  <Cat> (457)
S5734

>  <Name> (457)
Midodrine hydrochloride

>  <Synonyms> (457)
N/A

>  <Target> (457)
Adrenergic Receptor

>  <Form> (457)
Hydrochloride

>  <CAS> (457)
43218-56-0

>  <URL> (457)
http://www.selleckchem.com/products/midodrine-hydrochloride.html

$$$$

csChFnd80/12131911322D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    4.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    4.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (458)
459

>  <Formula> (458)
C12H18N2O4

>  <MolWeight> (458)
254.28232

>  <Cat> (458)
S5735

>  <Name> (458)
Midodrine

>  <Synonyms> (458)
N/A

>  <Target> (458)
Adrenergic Receptor

>  <Form> (458)
Free Base

>  <CAS> (458)
42794-76-3

>  <URL> (458)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/12131911322D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.9801    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8438    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209    2.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1264    2.1536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8438    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2095    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4246    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1028    2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    2.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8388    2.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3186    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3186    1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5430    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4246    4.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2095    4.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0589    1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6404    1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723    3.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3712    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  9  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8  3  2  0  0  0  0
  9 28  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
 19 29  1  0  0  0  0
 20 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 10 26  1  1  0  0  0
  9 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 14  8  1  0  0  0  0
 21 12  2  0  0  0  0
  7  4  1  0  0  0  0
 23 20  2  0  0  0  0
  2  5  1  0  0  0  0
  6 30  1  1  0  0  0
  5 31  1  1  0  0  0
M  END
>  <Mol_ID> (459)
460

>  <Formula> (459)
C22H25F2NO4

>  <MolWeight> (459)
405.4350064

>  <Cat> (459)
S5739

>  <Name> (459)
Nebivolol

>  <Synonyms> (459)
Bystolic

>  <Target> (459)
Adrenergic Receptor

>  <Form> (459)
Free Base

>  <CAS> (459)
118457-14-0

>  <URL> (459)
http://www.selleckchem.com/products/nebivolol.html

$$$$

csChFnd80/12131911322D

 23 27  0  0  0  0  0  0  0  0999 V2000
    4.8496    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   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
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    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
    0.0000    2.8000    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
    8.0165    5.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7076    5.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033    1.5023    0.0000 H   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  1  1  6  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  2  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  1  0  0  0  0
  6  3  1  0  0  0  0
 14  8  1  0  0  0  0
 20 12  1  0  0  0  0
 19 17  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  0  0  0  0
  7 23  1  6  0  0  0
M  END
>  <Mol_ID> (460)
461

>  <Formula> (460)
C19H24N2O

>  <MolWeight> (460)
296.40666

>  <Cat> (460)
S5740

>  <Name> (460)
Palonosetron

>  <Synonyms> (460)
RS25259, RS 25259 197

>  <Target> (460)
5-HT Receptor

>  <Form> (460)
Free Base

>  <CAS> (460)
135729-61-2 

>  <URL> (460)
http://www.selleckchem.com/products/palonosetron.html

$$$$

csChFnd80/12131911322D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4408    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    5.5998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6277    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    6.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    1.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700    3.0543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (461)
462

>  <Formula> (461)
C8H12ClNO3

>  <MolWeight> (461)
205.63878

>  <Cat> (461)
S5750

>  <Name> (461)
DL-Norepinephrine hydrochloride

>  <Synonyms> (461)
noradrenaline hydrochloride

>  <Target> (461)
Adrenergic Receptor

>  <Form> (461)
hydrochloride

>  <CAS> (461)
55-27-6

>  <URL> (461)
http://www.selleckchem.com/products/dl-norepinephrine-hydrochloride.html

$$$$

csChFnd80/12131911322D

 50 56  0  0  0  0  0  0  0  0999 V2000
   10.2247    5.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3099    4.1495    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0371    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8224    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7360    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1998    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4844    0.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3546    1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2045    2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5834    2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7264    3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6184    4.6469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9204    5.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8420    6.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1506    6.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568    6.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4481    6.4160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3630    7.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6586    8.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0302    6.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    7.8124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0363    8.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    8.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   10.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    8.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    9.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6351   10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   12.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192   13.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   12.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   10.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    8.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    9.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    7.1272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    6.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    4.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    5.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    6.4234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8362    7.1194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1662    6.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4346    4.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8346    4.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8346    3.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8346    6.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2346    4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    5.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    5.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
  2 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 41 49  1  1  0  0  0
 42 50  1  6  0  0  0
M  END
>  <Mol_ID> (462)
463

>  <Formula> (462)
C34H41N5O8S

>  <MolWeight> (462)
679.78304

>  <Cat> (462)
S5751

>  <Name> (462)
Dihydroergotamine Mesylate 

>  <Synonyms> (462)
Dihydroergotamine mesilate

>  <Target> (462)
Adrenergic Receptor

>  <Form> (462)
Mesylate 

>  <CAS> (462)
6190-39-2

>  <URL> (462)
http://www.selleckchem.com/products/dihydroergotamine-mesylate.html

$$$$

csChFnd80/12131911322D

 28 30  0  0  0  0  0  0  0  0999 V2000
   17.0406    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.6834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.9080    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2774    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 14 23  2  0  0  0  0
 18 23  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
 26 27  1  0  0  0  0
 20 26  1  0  0  0  0
 17 28  1  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (463)
464

>  <Formula> (463)
C19H27N5O4

>  <MolWeight> (463)
389.44878

>  <Cat> (463)
S5766

>  <Name> (463)
Alfuzosin

>  <Synonyms> (463)
N/A

>  <Target> (463)
Adrenergic Receptor

>  <Form> (463)
Free Base

>  <CAS> (463)
81403-80-7

>  <URL> (463)
http://www.selleckchem.com/products/alfuzosin.html

$$$$

csChFnd80/12131911322D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6396    3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    4.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    4.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    4.6778    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0662    3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9190    4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314    2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1111    4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9190    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314    4.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181    1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    6.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5518    1.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.9866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4924    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1601    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
  8 19  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 21 22  1  0  0  0  0
  6  4  1  0  0  0  0
 11 18  2  0  0  0  0
M  END
>  <Mol_ID> (464)
465

>  <Formula> (464)
C17H22BrNO4

>  <MolWeight> (464)
384.26488

>  <Cat> (464)
S5768

>  <Name> (464)
Fenoterol hydrobromide

>  <Synonyms> (464)
Phenoterol hydrobromide

>  <Target> (464)
Adrenergic Receptor

>  <Form> (464)
hydrobromide

>  <CAS> (464)
1944-12-3

>  <URL> (464)
http://www.selleckchem.com/products/fenoterol-hydrobromide.html

$$$$

csChFnd80/12131911322D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6613    3.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    4.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    4.2313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4431    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    5.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2990    4.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    3.5302    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7239    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9363    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3716    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5694    1.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (465)
466

>  <Formula> (465)
C17H21NO4

>  <MolWeight> (465)
303.35294

>  <Cat> (465)
S5769

>  <Name> (465)
Fenoterol

>  <Synonyms> (465)
Phenoterol

>  <Target> (465)
Adrenergic Receptor

>  <Form> (465)
Free Base

>  <CAS> (465)
13392-18-2 

>  <URL> (465)
http://www.selleckchem.com/products/fenoterol.html

$$$$

csChFnd80/12131911322D

 10  9  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
    1.2124    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (466)
467

>  <Formula> (466)
C6H11NOS2

>  <MolWeight> (466)
177.28764

>  <Cat> (466)
S5771

>  <Name> (466)
sulforaphane

>  <Synonyms> (466)
N/A

>  <Target> (466)
Nrf2

>  <Form> (466)
Free Base

>  <CAS> (466)
4478-93-7

>  <URL> (466)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/12131911322D

 21 21  0  0  0  0  0  0  0  0999 V2000
   14.5433    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3309    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1184    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5433    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7557    3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    1.3986    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6369    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.3996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 15 16  1  0  0  0  0
 14 20  1  0  0  0  0
  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (467)
468

>  <Formula> (467)
C16H25NO4

>  <MolWeight> (467)
295.374

>  <Cat> (467)
S5778

>  <Name> (467)
Esmolol

>  <Synonyms> (467)
N/A

>  <Target> (467)
Adrenergic Receptor

>  <Form> (467)
Free Base

>  <CAS> (467)
81147-92-4

>  <URL> (467)
http://www.selleckchem.com/products/esmolol.html

$$$$

csChFnd80/12131911322D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (468)
469

>  <Formula> (468)
C19H21N5O4

>  <MolWeight> (468)
383.40114

>  <Cat> (468)
S5780

>  <Name> (468)
Prazosin

>  <Synonyms> (468)
N/A

>  <Target> (468)
Adrenergic Receptor

>  <Form> (468)
Free Base

>  <CAS> (468)
19216-56-9

>  <URL> (468)
http://www.selleckchem.com/products/prazosin.html

$$$$

csChFnd80/12131911322D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8617    4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    5.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    3.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    4.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    5.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3036    5.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    7.7492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159    3.5177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    6.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7441    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9508    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483    2.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1607    1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3694    2.1022    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5861    1.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3827    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7910    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6024    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0280    1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0443    4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2476    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2596    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <Mol_ID> (469)
470

>  <Formula> (469)
C23H25N5O5

>  <MolWeight> (469)
451.4751

>  <Cat> (469)
S5782

>  <Name> (469)
Doxazosin

>  <Synonyms> (469)
N/A

>  <Target> (469)
Adrenergic Receptor

>  <Form> (469)
Free Base

>  <CAS> (469)
74191-85-8

>  <URL> (469)
http://www.selleckchem.com/products/doxazosin.html

$$$$

csChFnd80/12131911322D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4224    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.5864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4224    3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    2.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    0.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
>  <Mol_ID> (470)
471

>  <Formula> (470)
C12H13N

>  <MolWeight> (470)
171.23832

>  <Cat> (470)
S5795

>  <Name> (470)
Rasagiline

>  <Synonyms> (470)
TVP-1012

>  <Target> (470)
MAO

>  <Form> (470)
Free Base

>  <CAS> (470)
136236-51-6

>  <URL> (470)
http://www.selleckchem.com/products/rasagiline.html

$$$$

csChFnd80/12131911322D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.4437    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    3.0181    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0754    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    4.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    3.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    3.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (471)
472

>  <Formula> (471)
C15H24ClNO2

>  <MolWeight> (471)
285.80956

>  <Cat> (471)
S5802

>  <Name> (471)
Alprenolol hydrochloride

>  <Synonyms> (471)
N/A

>  <Target> (471)
Adrenergic Receptor

>  <Form> (471)
Hydrochloride

>  <CAS> (471)
13707-88-5

>  <URL> (471)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/12131911322D

 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)
473

>  <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

$$$$

csChFnd80/12131911322D

 29 29  0  0  0  0  0  0  0  0999 V2000
   19.8011    2.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5887    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1638    3.4350    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9514    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8638    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4638    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    2.4275    0.0000 C   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
   10.0119    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  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
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1242    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 17 23  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
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (473)
474

>  <Formula> (473)
C22H28ClNO5

>  <MolWeight> (473)
421.91442

>  <Cat> (473)
S5812

>  <Name> (473)
Choline Fenofibrate

>  <Synonyms> (473)
N/A

>  <Target> (473)
PPAR

>  <Form> (473)
Free Base

>  <CAS> (473)
856676-23-8

>  <URL> (473)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/12131911322D

 28 30  0  0  0  0  0  0  0  0999 V2000
   11.7908    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815    2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1098    0.6977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7002    3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2384    4.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0714    2.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    3.3975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923    4.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    4.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755    2.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5332    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    5.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    1.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
  9 12  1  0  0  0  0
  2  9  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (474)
475

>  <Formula> (474)
C19H18N2O5S2

>  <MolWeight> (474)
418.48662

>  <Cat> (474)
S5817

>  <Name> (474)
GSK0660

>  <Synonyms> (474)
N/A

>  <Target> (474)
PPAR

>  <Form> (474)
Free Base

>  <CAS> (474)
1014691-61-2

>  <URL> (474)
http://www.selleckchem.com/products/gsk0660.html

$$$$

csChFnd80/12131911322D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.7642    5.5988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5535    6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    4.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9784    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    5.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    7.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891    5.6053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3432    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    8.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129    5.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016    7.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8259    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0380    5.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8259    7.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256    3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630    5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381    1.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642    6.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    2.7988    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 34  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
  3  8  1  0  0  0  0
  3 35  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  1  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  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
M  END
>  <Mol_ID> (475)
476

>  <Formula> (475)
C26H37N5O2

>  <MolWeight> (475)
451.60428

>  <Cat> (475)
S5842

>  <Name> (475)
Cabergoline

>  <Synonyms> (475)
FCE-21336

>  <Target> (475)
Dopamine Receptor

>  <Form> (475)
Free Base

>  <CAS> (475)
81409-90-7

>  <URL> (475)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/12131911322D

 39 40  0  0  0  0  0  0  0  0999 V2000
    4.2047    5.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    4.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    7.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047    5.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    4.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    3.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    7.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    7.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048    4.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162    3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    8.4279    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7053    7.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    9.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    8.4279    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4017    5.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4227    8.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218    5.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8486    8.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5127    7.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9158    7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6078    8.3879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9108    9.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0176    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6056   10.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7109    9.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9846   10.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7911    1.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0038    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2122    1.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0038    3.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    2.0931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6292    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2122    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    3.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8377    2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6292    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  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  1  0  0  0
 34 37  1  1  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
M  END
>  <Mol_ID> (476)
477

>  <Formula> (476)
C25H36N4O10

>  <MolWeight> (476)
552.57414

>  <Cat> (476)
S5843

>  <Name> (476)
Cinitapride Hydrogen Tartrate

>  <Synonyms> (476)
N/A

>  <Target> (476)
5-HT Receptor

>  <Form> (476)
Hydrogen Tartrate

>  <CAS> (476)
1207859-16-2

>  <URL> (476)
http://www.selleckchem.com/products/cinitapride-hydrogen-tartrate.html

$$$$

csChFnd80/12131911322D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5326    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
    6.1812    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    3.8641    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
    7.9833    4.1552    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
    8.4159    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2179    7.1092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2811    8.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5873    7.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7137    9.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0199    8.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0832    9.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5158   11.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8852   11.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5790   12.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3178   12.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0116   13.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3810   13.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5968   13.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0810   14.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4504   14.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4908   15.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8223   15.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1998   16.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (477)
478

>  <Formula> (477)
C26H27N5O2

>  <MolWeight> (477)
441.52488

>  <Cat> (477)
S5858

>  <Name> (477)
Vilazodone

>  <Form> (477)
Free Base

>  <CAS> (477)
163521-12-8

$$$$

csChFnd80/12131911322D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6480    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    3.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    5.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    3.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106    4.2169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6755    4.1505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    4.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982    3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6755    5.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    3.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205    6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0935    4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 13  8  1  0  0  0  0
 12  9  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
>  <Mol_ID> (478)
479

>  <Formula> (478)
C14H22ClN3O2

>  <MolWeight> (478)
299.79638

>  <Cat> (478)
S5862

>  <Name> (478)
Metoclopramide

>  <Synonyms> (478)
N/A

>  <Target> (478)
Dopamine Receptor

>  <Form> (478)
Free Base

>  <CAS> (478)
364-62-5

>  <URL> (478)
http://www.selleckchem.com/products/metoclopramide.html

$$$$

csChFnd80/12131911322D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0311    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321    2.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396    2.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7675    0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7657    2.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9787    2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396    4.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    4.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    5.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0219    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <Mol_ID> (479)
480

>  <Formula> (479)
C20H34ClN3O4

>  <MolWeight> (479)
415.95466

>  <Cat> (479)
S5923

>  <Name> (479)
Celiprolol hydrochloride

>  <Synonyms> (479)
N/A

>  <Target> (479)
Adrenergic Receptor

>  <Form> (479)
hydrochloride

>  <CAS> (479)
57470-78-7

>  <URL> (479)
http://www.selleckchem.com/products/celiprolol-hydrochloride.html

$$$$

csChFnd80/12131911322D

 29 30  0  0  0  0  0  0  0  0999 V2000
   13.0622    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    5.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6995    0.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    2.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4249    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    6.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
 12 27  1  1  0  0  0
 10 12  1  0  0  0  0
  8 28  1  0  0  0  0
M  END
>  <Mol_ID> (480)
481

>  <Formula> (480)
C21H27ClN2O5

>  <MolWeight> (480)
422.90248

>  <Cat> (480)
S5925

>  <Name> (480)
Olodaterol hydrochloride

>  <Synonyms> (480)
BI-1744 HCl

>  <Target> (480)
Adrenergic Receptor

>  <Form> (480)
hydrochloride

>  <CAS> (480)
869477-96-3

>  <URL> (480)
http://www.selleckchem.com/products/olodaterol-hydrochloride.html

$$$$

csChFnd80/12131911322D

 17 16  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    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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  3 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
M  END
>  <Mol_ID> (481)
482

>  <Formula> (481)
C13H22O4

>  <MolWeight> (481)
242.31138

>  <Cat> (481)
S5929

>  <Name> (481)
4-Octyl Itaconate

>  <Synonyms> (481)
N/A

>  <Target> (481)
Nrf2

>  <Form> (481)
Free Base

>  <CAS> (481)
3133-16-2

>  <URL> (481)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/12131911322D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4385    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    4.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    6.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    8.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (482)
483

>  <Formula> (482)
C18H15NO4

>  <MolWeight> (482)
309.316

>  <Cat> (482)
S5931

>  <Name> (482)
BQCA

>  <Synonyms> (482)
benzylquinolone carboxylic acid

>  <Target> (482)
AChR

>  <Form> (482)
Free Base

>  <CAS> (482)
338747-41-4

>  <URL> (482)
http://www.selleckchem.com/products/bqca.html

$$$$

csChFnd80/12131911322D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    7.5124    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
  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (483)
484

>  <Formula> (483)
C16H11Cl2FO2

>  <MolWeight> (483)
325.1617432

>  <Cat> (483)
S7323

>  <Name> (483)
CHF 5074

>  <Synonyms> (483)
N/A

>  <Target> (483)
Gamma-secretase

>  <Form> (483)
Free Base

>  <CAS> (483)
749269-83-8

>  <URL> (483)
http://www.selleckchem.com/products/chf-5074.html

$$$$

csChFnd80/12131911322D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    7.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8082    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    6.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    3.9441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646    2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    0.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    2.1544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062    4.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775    3.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    7.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    7.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917    8.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    8.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917   10.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 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
 15 19  1  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
 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
 11 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
M  END
>  <Mol_ID> (484)
485

>  <Formula> (484)
C19H15ClN2O4S2

>  <MolWeight> (484)
434.9164

>  <Cat> (484)
S8770

>  <Name> (484)
Lanifibranor(IVA-337)

>  <Synonyms> (484)
N/A

>  <Target> (484)
PPAR

>  <Form> (484)
Free Base

>  <CAS> (484)
927961-18-0

>  <URL> (484)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

csChFnd80/12131911322D

 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> (485)
486

>  <Formula> (485)
C5H7ClN2O2

>  <MolWeight> (485)
162.57428

>  <Cat> (485)
S6094

>  <Name> (485)
Imidazole-4(5)-acetic Acid Hydrochloride

>  <Synonyms> (485)
N/A

>  <Target> (485)
GABA Receptor

>  <Form> (485)
Hydrochloride

>  <CAS> (485)
3251-69-2

>  <URL> (485)
http://www.selleck.cn/products/imidazole-4-5-acetic-acid-hydrochloride.html

$$$$

csChFnd80/12131911322D

 14 15  0  0  0  0  0  0  0  0999 V2000
    7.9738    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    3.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033    5.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756    2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (486)
487

>  <Formula> (486)
C11H14N2O

>  <MolWeight> (486)
190.24166

>  <Cat> (486)
S6324

>  <Name> (486)
5-Methoxytryptamine

>  <Synonyms> (486)
Mexamine, Methoxytryptamine

>  <Target> (486)
5-HT Receptor

>  <Form> (486)
free base

>  <CAS> (486)
608-07-1

>  <URL> (486)
http://www.selleck.cn/products/5-methoxytryptamine.html

$$$$
