untitled.cdx
csChFnd80/03272413172D

 28 29  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    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2000    0.0000 C   0  0  2  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
    8.4955    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6000    0.0000 O   0  0  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
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  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
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C19H25BN4O4

>  <MolWeight> (1)
384.2372

>  <Cat> (1)
S1013

>  <Name> (1)
Bortezomib (Velcade)

>  <Synonyms> (1)
MG-341, PS-341

>  <Target> (1)
Proteasome

>  <Form> (1)
Free Base

>  <CAS> (1)
179324-69-7

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

$$$$
Imatinib Mesylate.cdx
csChFnd80/03272413172D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.0991    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    5.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    3.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    5.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9984    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9984    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    7.8142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.1142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    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
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  1 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
 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  2  0  0  0  0
M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C30H35N7O4S

>  <MolWeight> (2)
589.7084

>  <Cat> (2)
S1026

>  <Name> (2)
Imatinib Mesylate (STI571)

>  <Synonyms> (2)
CGP-57148B, ST-1571 Mesylate

>  <Target> (2)
PDGFR, c-Kit, Bcr-Abl

>  <Form> (2)
Mesylate

>  <CAS> (2)
220127-57-1

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

$$$$
untitled.cdx
csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.0589    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0589    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8507    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    5.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    6.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6920    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9002    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1085    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3167    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249    1.3951    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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  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  2  0  0  0  0
 20 15  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (3)
3

>  <Formula> (3)
C21H23N3O2

>  <MolWeight> (3)
349.42622

>  <Cat> (3)
S1030

>  <Name> (3)
Panobinostat (LBH589)

>  <Synonyms> (3)
N/A 

>  <Target> (3)
HDAC 

>  <Form> (3)
Free Base

>  <CAS> (3)
404950-80-7

>  <URL> (3)
http://www.selleckchem.com/products/LBH-589.html

$$$$
untitled.cdx
csChFnd80/03272413172D

 39 43  0  0  0  0  0  0  0  0999 V2000
   10.8610    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0735    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7023    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7023    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9148    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3354    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7603    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7603    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3354    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.1976    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
    6.0239    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    7.6927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4239    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 C   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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  1 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
 26 30  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 34  1  0  0  0  0
 36 39  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C28H22F3N7O

>  <MolWeight> (4)
529.5157896

>  <Cat> (4)
S1033

>  <Name> (4)
Nilotinib (AMN-107)

>  <Synonyms> (4)
Tasigna 

>  <Target> (4)
Bcr-Abl

>  <Form> (4)
Free Base

>  <CAS> (4)
641571-10-0

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

$$$$
RAPAMYCIN.cdx
csChFnd80/03272413172D

 65 68  0  0  0  0  0  0  0  0999 V2000
    3.0668   14.6292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3668   13.4168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0668   12.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   12.2043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1668   13.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   14.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   15.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   13.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   14.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   10.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644   10.9961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620   12.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3951    0.0000 C   0  0  0  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
   10.8825    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6512    1.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4137    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327    3.9925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2256    3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327    5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    6.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5221    8.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181    5.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    6.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7409    6.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1512    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1879    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  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  6  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 25 24  1  1  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  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
 33 35  1  0  0  0  0
 33 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
 41 35  1  0  0  0  0
 35 42  1  1  0  0  0
 37 43  1  1  0  0  0
 40 44  1  6  0  0  0
 44 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
 46 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  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  1  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  1  0  0  0
 58 60  1  6  0  0  0
 60 61  1  0  0  0  0
 57 62  2  0  0  0  0
 53 63  1  6  0  0  0
 45 64  1  6  0  0  0
 64 65  1  0  0  0  0
M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C51H79NO13

>  <MolWeight> (5)
914.17186

>  <Cat> (5)
S1039

>  <Name> (5)
Rapamycin (Sirolimus)

>  <Synonyms> (5)
N/A 

>  <Target> (5)
mTOR 

>  <Form> (5)
Free Base

>  <CAS> (5)
53123-88-9

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

$$$$

csChFnd80/03272413172D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.0081   -6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -5.5975    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -4.1999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -2.7999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206   -4.1999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2659   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783   -8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908   -6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783   -5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2659   -6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990   -5.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1072   -6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1072   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3197   -8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321   -7.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321   -6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3197   -5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7403   -5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9486   -6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7403   -4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1568   -5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1112  -13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3236  -13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3236  -11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1112  -11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8988  -11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8988  -13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5319  -11.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6905  -13.9927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781  -14.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930  -12.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3905  -15.2051    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
  6  8  1  0  0  0  0
  4 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  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  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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  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
 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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C28H24ClF3N4O6S

>  <MolWeight> (6)
637.0265696

>  <Cat> (6)
S1040

>  <Name> (6)
Sorafenib Tosylate

>  <Synonyms> (6)
Bay 43-9006 

>  <Target> (6)
VEGFR, PDGFR, Raf

>  <Form> (6)
Tosylate

>  <CAS> (6)
475207-59-1

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

$$$$
vorinostat.cdx
csChFnd80/03272413172D

 19 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
    3.6331    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
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C14H20N2O3

>  <MolWeight> (7)
264.3202

>  <Cat> (7)
S1047

>  <Name> (7)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (7)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (7)
HDAC

>  <Form> (7)
Free Base

>  <CAS> (7)
149647-78-9

>  <URL> (7)
http://www.selleckchem.com/products/Vorinostat-(SAHA).html

$$$$
1.cdx
csChFnd80/03272413172D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    2.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1116    4.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1520    5.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    6.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992    5.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    7.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167    5.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    4.6284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    6.0235    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
  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
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 25 26  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
M  END
>  <Mol_ID> (8)
8

>  <Formula> (8)
C21H23N3O4S

>  <MolWeight> (8)
413.49002

>  <Cat> (8)
S1057

>  <Name> (8)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (8)
N/A 

>  <Target> (8)
Bcl-2 

>  <Form> (8)
Mesylate

>  <CAS> (8)
803712-79-0

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

$$$$
BSI-201.cdx
csChFnd80/03272413172D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (9)
9

>  <Formula> (9)
C7H5IN2O3

>  <MolWeight> (9)
292.03067

>  <Cat> (9)
S1087

>  <Name> (9)
Iniparib (BSI-201)

>  <Synonyms> (9)
SAR240550 

>  <Target> (9)
PARP 

>  <Form> (9)
Free Base

>  <CAS> (9)
160003-66-7

>  <URL> (9)
http://www.selleckchem.com/products/BSI-201.html

$$$$
OSU 03012.cdx
csChFnd80/03272413172D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.8530    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9775    4.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9143    5.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2143    6.5810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8449    6.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3018    5.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6941    5.0764    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    3.8304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    6.6150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8081    7.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    8.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    9.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    9.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362    7.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    6.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   10.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    9.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   10.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    8.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  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
  5 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  6  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 15  1  0  0  0  0
 17 20  1  0  0  0  0
 19 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
 31 33  2  0  0  0  0
 32 34  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
M  END
>  <Mol_ID> (10)
10

>  <Formula> (10)
C26H19F3N4O

>  <MolWeight> (10)
460.4504696

>  <Cat> (10)
S1106

>  <Name> (10)
OSU-03012 (AR-12)

>  <Synonyms> (10)
AR-12 

>  <Target> (10)
PDK-1

>  <Form> (10)
Free Base

>  <CAS> (10)
742112-33-0

>  <URL> (10)
http://www.selleckchem.com/products/OSU-03012.html

$$$$
untitled.cdx
csChFnd80/03272413172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.3342    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    2.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    1.7473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9830    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9652    0.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2311    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0061    2.4371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4994    2.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6470    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5262    0.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9153    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0628    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4519    3.3288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3043    4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0360    3.5379    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 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 12  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (11)
12

>  <Formula> (11)
C17H24N4O2S2

>  <MolWeight> (11)
380.52806

>  <Cat> (11)
S1145

>  <Name> (11)
SNS-032 (BMS-387032)

>  <Synonyms> (11)
BMS-387032

>  <Target> (11)
CDK 

>  <Form> (11)
Free Base

>  <CAS> (11)
345627-80-7

>  <URL> (11)
http://www.selleckchem.com/products/SNS-032.html

$$$$
untitled.cdx
csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0380    2.1172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    4.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846    2.3584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4191    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6079    4.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0021    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3637    0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    2.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    2.8545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2010    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    6.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    6.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202    8.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272    9.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272   10.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202   11.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131   10.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    9.0963    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
  8  9  2  0  0  0  0
  9  3  1  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
  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  1  0  0  0
 17 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (12)
13

>  <Formula> (12)
C19H26N6O

>  <MolWeight> (12)
354.44934

>  <Cat> (12)
S1153

>  <Name> (12)
Roscovitine (Seliciclib, CYC202) 

>  <Synonyms> (12)
N/A 

>  <Target> (12)
CDK 

>  <Form> (12)
Free Base

>  <CAS> (12)
186692-46-6 

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

$$$$
S31-201.cdx
csChFnd80/03272413172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    5.0373    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
  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
 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  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
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (13)
14

>  <Formula> (13)
C16H15NO7S

>  <MolWeight> (13)
365.3578

>  <Cat> (13)
S1155

>  <Name> (13)
NSC 74859 (S3I-201)

>  <Synonyms> (13)
N/A 

>  <Target> (13)
STAT

>  <Form> (13)
Free Base

>  <CAS> (13)
501919-59-1

>  <URL> (13)
http://www.selleckchem.com/products/S31-201.html

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/03272413172D

 51 56  0  0  0  0  0  0  0  0999 V2000
    7.0452    8.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3452    7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    6.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609    6.6363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4146    8.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    5.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816    6.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1940    5.9339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1139    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6583    4.6405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0463    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4822    6.7106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4021    7.7596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3220    8.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    8.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4510    6.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9011    5.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8241    6.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0206    3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3206    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9683    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6060    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    3.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0560    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    4.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    2.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602    3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    2.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423    4.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777    9.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978   10.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   10.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3853    9.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    9.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9010   11.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873    8.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663    9.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3126   10.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258   13.0050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   11.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    4.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    8.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    4.5412    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
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  1  1  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  1 34  1  6  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  2  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
 38 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 39  1  0  0  0  0
 44 45  1  0  0  0  0
 35 46  2  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
  9 50  2  0  0  0  0
  6 51  2  0  0  0  0
M  END
>  <Mol_ID> (14)
15

>  <Formula> (14)
C35H46FN5O9S

>  <MolWeight> (14)
731.8312432

>  <Cat> (14)
S1183

>  <Name> (14)
Danoprevir (ITMN-191)

>  <Synonyms> (14)
RG7227, ITMN-191, RO5190591

>  <Target> (14)
Proteasome, HCV Protease

>  <Form> (14)
Free Base

>  <CAS> (14)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

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

$$$$
Ritonavir.cdx
csChFnd80/03272413172D

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    7.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6389    9.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178    8.9242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   11.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   12.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   13.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   12.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   11.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247    8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    8.6088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.5093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.7621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204    7.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    6.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889   10.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847   10.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094    8.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8162    7.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8915    9.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052    7.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6341    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2120    7.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1570    5.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4704    5.2451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3372    6.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5595    7.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    6.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4758    7.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3808    5.0549    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
  8 11  1  1  0  0  0
  9 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  1  0  0  0  0
 11 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  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 32  1  0  0  0  0
 32 28  1  0  0  0  0
 24 33  1  6  0  0  0
 22 34  2  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 43  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (15)
16

>  <Formula> (15)
C37H48N6O5S2

>  <MolWeight> (15)
720.94422

>  <Cat> (15)
S1185

>  <Name> (15)
Ritonavir

>  <Synonyms> (15)
Norvir, Norvir Softgel

>  <Target> (15)
HIV Protease

>  <Form> (15)
Free Base

>  <CAS> (15)
155213-67-5

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

$$$$
Aprepitant.cdx
csChFnd80/03272413172D

 37 40  0  0  0  0  0  0  0  0999 V2000
   12.1909    5.9819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    4.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.7124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   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    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  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 13  1  0  0  0  0
  8 13  1  0  0  0  0
  7 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
  9 14  1  6  0  0  0
 22 23  1  1  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 28 30  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 26 34  1  0  0  0  0
 22 24  1  0  0  0  0
  8 21  1  6  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (16)
17

>  <Formula> (16)
C23H21F7N4O3

>  <MolWeight> (16)
534.4266624

>  <Cat> (16)
S1189

>  <Name> (16)
Aprepitant (MK-0869)

>  <Synonyms> (16)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (16)
Substance P

>  <Form> (16)
Free Base

>  <CAS> (16)
170729-80-3

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/03272413172D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    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 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 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
 24 17  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  1  0  0  0
 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (17)
18

>  <Formula> (17)
C27H30ClNO11

>  <MolWeight> (17)
579.9802

>  <Cat> (17)
S1208

>  <Name> (17)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (17)
N/A 

>  <Target> (17)
Topoisomerase

>  <Form> (17)
Hydrochloride

>  <CAS> (17)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/03272413172D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (18)
19

>  <Formula> (18)
C4H3FN2O2

>  <MolWeight> (18)
130.0772232

>  <Cat> (18)
S1209

>  <Name> (18)
Adrucil (Fluorouracil)

>  <Synonyms> (18)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (18)
DNA/RNA Synthesis

>  <Form> (18)
Free Base

>  <CAS> (18)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/03272413172D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    4.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    4.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  9 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 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
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (19)
20

>  <Formula> (19)
C20H22N8O5

>  <MolWeight> (19)
454.43928

>  <Cat> (19)
S1210

>  <Name> (19)
Abitrexate (Methotrexate)

>  <Synonyms> (19)
Methotrexate, Rheumatrex, Trexall

>  <Target> (19)
DHFR

>  <Form> (19)
Free Base

>  <CAS> (19)
21672

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

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/03272413172D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.5922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.1673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.3798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0949    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    7.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.6798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  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
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  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 22  1  0  0  0  0
 15 27  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (20)
21

>  <Formula> (20)
C22H23ClF3N

>  <MolWeight> (20)
393.8729296

>  <Cat> (20)
S1260

>  <Name> (20)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Synonyms> (20)
Mimpara, Sensipar

>  <Target> (20)
CaSR

>  <Form> (20)
Hydrochloride

>  <CAS> (20)
364782-34-3

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

$$$$
Carmofur.cdx
csChFnd80/03272413172D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 F   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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    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
   12.1328    2.8073    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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
M  END
>  <Mol_ID> (21)
22

>  <Formula> (21)
C11H16FN3O3

>  <MolWeight> (21)
257.2614432

>  <Cat> (21)
S1289

>  <Name> (21)
Carmofur

>  <Synonyms> (21)
HCFU

>  <Target> (21)
Antimetabolites

>  <Form> (21)
Free Base

>  <CAS> (21)
61422-45-5

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

$$$$
Hydroxyurea.cdx
csChFnd80/03272413172D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (22)
23

>  <Formula> (22)
CH4N2O2

>  <MolWeight> (22)
76.05466

>  <Cat> (22)
S1896

>  <Name> (22)
Hydroxyurea (Cytodrox)

>  <Synonyms> (22)
Hydrea, Biosupressin

>  <Target> (22)
DNA/RNA Synthesis

>  <Form> (22)
Free Base

>  <CAS> (22)
127-07-1

>  <URL> (22)
http://www.selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$

csChFnd80/03272413172D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -3.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6908  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -11.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065  -12.7676    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  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 19  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (23)
24

>  <Formula> (23)
C25H30ClN3

>  <MolWeight> (23)
407.9788

>  <Cat> (23)
S1917

>  <Name> (23)
Crystal violet 

>  <Synonyms> (23)
Gentian violet, Hexamethyl pararosaniline chloride 

>  <Target> (23)
Others

>  <Form> (23)
quaternary-N chloride salt

>  <CAS> (23)
548-62-9

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

$$$$
Floxuridine.cdx
csChFnd80/03272413172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    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
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (24)
25

>  <Formula> (24)
C9H11FN2O5

>  <MolWeight> (24)
246.1924432

>  <Cat> (24)
S1299

>  <Name> (24)
Floxuridine

>  <Synonyms> (24)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (24)
DNA/RNA Synthesis

>  <Form> (24)
Free Base

>  <CAS> (24)
50-91-9

>  <URL> (24)
http://www.selleckchem.com/products/Floxuridine.html

$$$$
Megestrol Acetate.cdx
csChFnd80/03272413172D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    8.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    4.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6629    3.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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
  7 19  1  0  0  0  0
  5 20  1  1  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (25)
26

>  <Formula> (25)
C24H32O4

>  <MolWeight> (25)
384.50848

>  <Cat> (25)
S1304

>  <Name> (25)
Megestrol Acetate

>  <Synonyms> (25)
Megace, Megace ES

>  <Target> (25)
Androgen Receptor

>  <Form> (25)
Free Base

>  <CAS> (25)
595-33-5

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

$$$$
Mercaptopurine.cdx
csChFnd80/03272413172D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    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
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  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
M  END
>  <Mol_ID> (26)
27

>  <Formula> (26)
C5H4N4S

>  <MolWeight> (26)
152.17706

>  <Cat> (26)
S1305

>  <Name> (26)
Mercaptopurine (6-MP)

>  <Synonyms> (26)
N/A

>  <Target> (26)
DNA/RNA Synthesis 

>  <Form> (26)
Free Base

>  <CAS> (26)
50-44-2

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

$$$$
Dexamethasone.cdx
csChFnd80/03272413172D

 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  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    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
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8650    8.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (27)
28

>  <Formula> (27)
C22H29FO5

>  <MolWeight> (27)
392.4610632

>  <Cat> (27)
S1322

>  <Name> (27)
Dexamethasone

>  <Synonyms> (27)
Decadron

>  <Target> (27)
IL Receptor

>  <Form> (27)
Free Base

>  <CAS> (27)
18296

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

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/03272413172D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    8.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    9.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808   10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    9.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    8.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (28)
29

>  <Formula> (28)
C22H23ClN2O2

>  <MolWeight> (28)
382.88322

>  <Cat> (28)
S1358

>  <Name> (28)
Loratadine

>  <Synonyms> (28)
Alavert, Claritin

>  <Target> (28)
Histamine Receptor

>  <Form> (28)
Free Base

>  <CAS> (28)
79794-75-5

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

$$$$
BMS707035.cdx
csChFnd80/03272413172D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7040    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4015    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  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  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 11  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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
 22 27  2  0  0  0  0
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (29)
30

>  <Formula> (29)
C17H19FN4O5S

>  <MolWeight> (29)
410.4199632

>  <Cat> (29)
S1366

>  <Name> (29)
BMS-707035

>  <Synonyms> (29)
N/A

>  <Target> (29)
Integrase

>  <Form> (29)
Free Base

>  <CAS> (29)
729607-74-3

>  <URL> (29)
http://www.selleckchem.com/products/BMS-707035.html

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/03272413172D

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8867    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   11.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620   12.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   15.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   14.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5757    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  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
 14 12  1  6  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  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
 16 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
 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
 16 32  1  1  0  0  0
 24 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 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 37  1  0  0  0  0
 45 46  2  0  0  0  0
 36 34  1  6  0  0  0
M  END
>  <Mol_ID> (30)
31

>  <Formula> (30)
C37H48N4O5

>  <MolWeight> (30)
628.80082

>  <Cat> (30)
S1380

>  <Name> (30)
Lopinavir (ABT-378)

>  <Synonyms> (30)
ABT-378

>  <Target> (30)
HIV Protease

>  <Form> (30)
Free Base

>  <CAS> (30)
192725-17-0

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/03272413172D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    0.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2940    4.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950    3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9930    5.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5048    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832    5.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    4.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    5.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    5.0834    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
  7  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
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (31)
32

>  <Formula> (31)
C21H25N5O8S2

>  <MolWeight> (31)
539.5819

>  <Cat> (31)
S1386

>  <Name> (31)
Nafamostat mesylate

>  <Synonyms> (31)
Futhan, FUT-175

>  <Target> (31)
Proteasome

>  <Form> (31)
Dimesylate

>  <CAS> (31)
82956-11-4

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

$$$$
resveratrol.cdx
csChFnd80/03272413172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (32)
34

>  <Formula> (32)
C14H12O3

>  <MolWeight> (32)
228.24328

>  <Cat> (32)
S1396

>  <Name> (32)
Resveratrol

>  <Synonyms> (32)
N/A

>  <Target> (32)
Sirtuin

>  <Form> (32)
Free Base

>  <CAS> (32)
501-36-0

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

$$$$

csChFnd80/03272413172D

 43 43  0  0  0  0  0  0  0  0999 V2000
    2.8000   -7.6238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -9.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -9.7311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -9.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -7.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -9.4628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952   -8.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -7.1897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -5.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021  -10.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3715  -11.0854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3649  -10.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7691  -12.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172  -10.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7071   -9.4644    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0594   -9.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0494   -8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4016   -9.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3916   -8.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439   -8.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0292   -6.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7338   -7.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0861   -7.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3715   -6.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448   -8.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347   -7.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9724   -5.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9623   -4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000   -3.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3146   -5.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3046   -4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6569   -4.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9422   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7005   -8.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3486   -7.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3486   -6.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5610   -5.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5610   -4.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7735   -6.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1362   -8.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1362  -10.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9237   -7.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  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
 12 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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 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  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 16 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 36 41  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (33)
35

>  <Formula> (33)
C23H34N5O14P

>  <MolWeight> (33)
635.514921

>  <Cat> (33)
S1400

>  <Name> (33)
Tenofovir Disoproxil Fumarate

>  <Synonyms> (33)
Viread

>  <Target> (33)
Reverse Transcriptase

>  <Form> (33)
Fumarate

>  <CAS> (33)
202138-50-9

>  <URL> (33)
http://www.selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

$$$$
Tenofovir(PMPA).cdx
csChFnd80/03272413172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7838    3.1104    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7939    4.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7738    4.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7738    2.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  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
 12 19  1  6  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> (34)
36

>  <Formula> (34)
C9H14N5O4P

>  <MolWeight> (34)
287.212321

>  <Cat> (34)
S1401

>  <Name> (34)
Tenofovir (Viread)

>  <Synonyms> (34)
Viread

>  <Target> (34)
Reverse Transcriptase

>  <Form> (34)
Free Base

>  <CAS> (34)
147127-20-6

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

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/03272413172D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (35)
37

>  <Formula> (35)
C5H10ClNO3

>  <MolWeight> (35)
167.5908

>  <Cat> (35)
S2553

>  <Name> (35)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (35)
Levulan, ALA

>  <Target> (35)
Others

>  <Form> (35)
Hydrochloride

>  <CAS> (35)
1297222

>  <URL> (35)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Rolipram.cdx
csChFnd80/03272413172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    4.8413    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3810    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660    4.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571    6.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043    6.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    8.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 12 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (36)
38

>  <Formula> (36)
C16H21NO3

>  <MolWeight> (36)
275.34284

>  <Cat> (36)
S1430

>  <Name> (36)
Rolipram

>  <Synonyms> (36)
N/A

>  <Target> (36)
PDE

>  <Form> (36)
Free Base

>  <CAS> (36)
61413-54-5

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

$$$$
PHA-6806320.cdx
csChFnd80/03272413172D

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.5914   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3828   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   11.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892   11.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4763   11.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4763    9.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8720    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952    8.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272    8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272   10.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952   10.4676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952    6.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272    6.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8504    7.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    5.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8066    4.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4716    4.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328    2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8425    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2050    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5481    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1857    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4944    2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1726    3.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5207    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5075    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  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
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (37)
39

>  <Formula> (37)
C28H35N7O2

>  <MolWeight> (37)
501.6232

>  <Cat> (37)
S1454

>  <Name> (37)
PHA-680632

>  <Synonyms> (37)
N/A

>  <Target> (37)
Aurora Kinase

>  <Form> (37)
Free Base

>  <CAS> (37)
398493-79-3

>  <URL> (37)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
VX-222.cdx
csChFnd80/03272413172D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.0929    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8805    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3054    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3012    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3012    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5094    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7218    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9343    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9343    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7218    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1425    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    8.4026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    7.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    6.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9471    8.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3471    8.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2495   10.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5827    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  1  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
  9 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  9  1  0  0  0  0
 19 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
 26 27  3  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (38)
40

>  <Formula> (38)
C25H35NO4S

>  <MolWeight> (38)
445.6147

>  <Cat> (38)
S1480

>  <Name> (38)
Lomibuvir (VX-222, VCH-222)

>  <Synonyms> (38)
N/A

>  <Target> (38)
HCV Protease

>  <Form> (38)
Free Base

>  <CAS> (38)
1026785-55-6

>  <URL> (38)
http://www.selleckchem.com/products/VX-222.html

$$$$
BMS-790052.cdx
csChFnd80/03272413172D

 54 59  0  0  0  0  0  0  0  0999 V2000
   12.5495    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9495    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6495    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9495    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5495    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8495    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0447    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7447    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1447    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8447    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1447    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7447    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2398    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4544    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315    4.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    4.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315    2.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0627    2.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3942    2.7733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3942    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0627    4.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713    1.9532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8398    2.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713    0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    3.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6212    4.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    5.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5229    4.9933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8544    4.5607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6773    5.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8544    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5229    6.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2855    3.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6501    2.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3520    2.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5837    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9483    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1525    5.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0813    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4459    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3794    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8770    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7441    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    5.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    4.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  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 13  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  6  0  0  0
 21 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
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 34 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
 35 39  1  6  0  0  0
 23 27  1  6  0  0  0
M  END
>  <Mol_ID> (39)
41

>  <Formula> (39)
C40H50N8O6

>  <MolWeight> (39)
738.875

>  <Cat> (39)
S1482

>  <Name> (39)
Daclatasvir (BMS-790052)

>  <Synonyms> (39)
N/A

>  <Target> (39)
HCV Protease

>  <Form> (39)
Free Base

>  <CAS> (39)
1009119-64-5

>  <URL> (39)
http://www.selleckchem.com/products/BMS-790052.html

$$$$
PHA-793887.cdx
csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.9815    8.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    7.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    6.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928    5.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053    5.7715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    7.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    8.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    7.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576    5.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4199    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    6.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    5.1179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    1.0408    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 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
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
  3 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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (40)
42

>  <Formula> (40)
C19H31N5O2

>  <MolWeight> (40)
361.48174

>  <Cat> (40)
S1487

>  <Name> (40)
PHA-793887

>  <Synonyms> (40)
N/A

>  <Target> (40)
CDK

>  <Form> (40)
Free Base

>  <CAS> (40)
718630-59-2

>  <URL> (40)
http://www.selleckchem.com/products/PHA-793887.html

$$$$

csChFnd80/03272413172D

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.1936   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8267   -5.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -2.8023    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -5.5974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753   -6.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9730   -6.9898    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3424   -7.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0424   -6.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1056   -5.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4680   -3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099   -8.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0898   -9.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6573  -10.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7023   -9.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -4.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -4.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.1810    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
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  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  7  2  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
 18 20  2  0  0  0  0
  9 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> (41)
43

>  <Formula> (41)
C14H16ClN3O4S2

>  <MolWeight> (41)
389.87754

>  <Cat> (41)
S1489

>  <Name> (41)
PIK-93

>  <Synonyms> (41)
N/A

>  <Target> (41)
PI3K, VEGFR

>  <Form> (41)
Free Base

>  <CAS> (41)
593960-11-3

>  <URL> (41)
http://www.selleckchem.com/products/PIK-93.html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/03272413172D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  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
 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (42)
44

>  <Formula> (42)
C23H31NO7

>  <MolWeight> (42)
433.49474

>  <Cat> (42)
S1501

>  <Name> (42)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (42)
CellCept, RS 61443, TM-MMF

>  <Target> (42)
Dehydrogenase

>  <Form> (42)
Free Base

>  <CAS> (42)
128794-94-5

>  <URL> (42)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
AT7519.cdx
csChFnd80/03272413172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784    3.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252    0.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150    2.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 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
M  END
>  <Mol_ID> (43)
45

>  <Formula> (43)
C16H17Cl2N5O2

>  <MolWeight> (43)
382.24448

>  <Cat> (43)
S1524

>  <Name> (43)
AT7519

>  <Synonyms> (43)
N/A

>  <Target> (43)
CDK 

>  <Form> (43)
Free Base

>  <CAS> (43)
844442-38-2

>  <URL> (43)
http://www.selleckchem.com/products/AT7519.html

$$$$
Hesperadin .cdx
csChFnd80/03272413172D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1024    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
    4.8455    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518    3.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    4.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    4.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276    6.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    7.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    6.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    5.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130    4.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8140    5.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1764    7.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1864    8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341    7.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5475    9.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   10.6429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199   11.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   12.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777   12.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2153   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2053   10.2805    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  5  1  0  0  0  0
  8 10  2  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
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
  9 17  2  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
 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
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 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
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (44)
46

>  <Formula> (44)
C29H32N4O3S

>  <MolWeight> (44)
516.65438

>  <Cat> (44)
S1529

>  <Name> (44)
Hesperadin

>  <Synonyms> (44)
N/A

>  <Target> (44)
Aurora Kinase

>  <Form> (44)
Free Base

>  <CAS> (44)
422513-13-1

>  <URL> (44)
http://www.selleckchem.com/products/Hesperadin.html

$$$$
DMXAA.cdx
csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    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  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (45)
47

>  <Formula> (45)
C17H14O4

>  <MolWeight> (45)
282.29066

>  <Cat> (45)
S1537

>  <Name> (45)
DMXAA (Vadimezan)

>  <Synonyms> (45)
AS-1404, 5,6-MeXAA, NSC-640488, Vadimezan 

>  <Target> (45)
VDA

>  <Form> (45)
Free Base

>  <CAS> (45)
117570-53-3

>  <URL> (45)
http://www.selleckchem.com/products/DMXAA(ASA404).html

$$$$
Pimobendan.cdx
csChFnd80/03272413172D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.2903    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9060    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7597    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1143    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.6934    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0951    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1143    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3267    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5391    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5391    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3267    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7474    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9556    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.9016    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  3  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  2  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 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
 14 24  2  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <Mol_ID> (46)
48

>  <Formula> (46)
C19H18N4O2

>  <MolWeight> (46)
334.37182

>  <Cat> (46)
S1550

>  <Name> (46)
Pimobendan (Vetmedin)

>  <Synonyms> (46)
Acardi, pimobendane

>  <Target> (46)
PDE

>  <Form> (46)
Free Base

>  <CAS> (46)
74150-27-9

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

$$$$
Azelastine hydrochloride.cdx
csChFnd80/03272413172D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7976    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
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2226    6.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5562    6.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545    7.9477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424    9.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560    9.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393    8.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446    8.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.9406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 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
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 12  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (47)
49

>  <Formula> (47)
C22H25Cl2N3O

>  <MolWeight> (47)
418.3594

>  <Cat> (47)
S2552

>  <Name> (47)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (47)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (47)
Histamine Receptor

>  <Form> (47)
Hydrochloride

>  <CAS> (47)
79307-93-0

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

$$$$
Fasudil HCl.cdx
csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    5.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    2.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    1.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (48)
50

>  <Formula> (48)
C14H18ClN3O2S

>  <MolWeight> (48)
327.82962

>  <Cat> (48)
S1573

>  <Name> (48)
Fasudil HCl (HA-1077)

>  <Synonyms> (48)
AT-877 

>  <Target> (48)
ROCK

>  <Form> (48)
Hydrochloride

>  <CAS> (48)
105628-07-7

>  <URL> (48)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
Furosemide.cdx
csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    9.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    9.9132    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
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 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
 11 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 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  9  1  0  0  0  0
M  END
>  <Mol_ID> (49)
51

>  <Formula> (49)
C12H11ClN2O5S

>  <MolWeight> (49)
330.74414

>  <Cat> (49)
S1603

>  <Name> (49)
Furosemide (Lasix)

>  <Synonyms> (49)
Lasix, Frusemide

>  <Target> (49)
Sodium Channel

>  <Form> (49)
Free Base

>  <CAS> (49)
54-31-9

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

$$$$
FERNISONE (prednisone).cdx
csChFnd80/03272413172D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (50)
52

>  <Formula> (50)
C21H26O5

>  <MolWeight> (50)
358.42814

>  <Cat> (50)
S1622

>  <Name> (50)
Prednisone (Adasone)

>  <Synonyms> (50)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (50)
Glucocorticoid Receptor

>  <Form> (50)
Free Base

>  <CAS> (50)
19420

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

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/03272413172D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (51)
53

>  <Formula> (51)
C5H9NO3S

>  <MolWeight> (51)
163.19486

>  <Cat> (51)
S1623

>  <Name> (51)
Acetylcysteine

>  <Synonyms> (51)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (51)
AChR

>  <Form> (51)
Free Base

>  <CAS> (51)
616-91-1

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

$$$$
Naproxen sodium.cdx
csChFnd80/03272413172D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (52)
54

>  <Formula> (52)
C14H13NaO3

>  <MolWeight> (52)
252.24099

>  <Cat> (52)
S1626

>  <Name> (52)
Naproxen Sodium

>  <Synonyms> (52)
Anaprox, Naprelan 

>  <Target> (52)
COX

>  <Form> (52)
Sodium Salt

>  <CAS> (52)
26159-34-2

>  <URL> (52)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   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
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  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
M  END
>  <Mol_ID> (53)
55

>  <Formula> (53)
C12H9N3O5S

>  <MolWeight> (53)
307.28196

>  <Cat> (53)
S1627

>  <Name> (53)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (53)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (53)
Others

>  <Form> (53)
Free Base

>  <CAS> (53)
55981-09-4

>  <URL> (53)
http://www.selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/03272413172D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (54)
56

>  <Formula> (54)
C13H18O2

>  <MolWeight> (54)
206.28082

>  <Cat> (54)
S1638

>  <Name> (54)
Ibuprofen (Advil)

>  <Synonyms> (54)
Brufen, Nurofen, Motrin 

>  <Target> (54)
COX

>  <Form> (54)
Free Base

>  <CAS> (54)
15687-27-1

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

$$$$
Artemisinin.cdx
csChFnd80/03272413172D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  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  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (55)
57

>  <Formula> (55)
C15H22O5

>  <MolWeight> (55)
282.33218

>  <Cat> (55)
S1282

>  <Name> (55)
Artemisinin

>  <Synonyms> (55)
Qinghaosu

>  <Target> (55)
Antifection

>  <Form> (55)
Free Base

>  <CAS> (55)
63968-64-9

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

$$$$
Artesunate.cdx
csChFnd80/03272413172D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  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  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  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  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (56)
58

>  <Formula> (56)
C19H28O8

>  <MolWeight> (56)
384.42082

>  <Cat> (56)
S2265

>  <Name> (56)
Artesunate

>  <Synonyms> (56)
N/A

>  <Target> (56)
STAT

>  <Form> (56)
Free Base

>  <CAS> (56)
88495-63-0

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

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/03272413172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (57)
59

>  <Formula> (57)
C10H14N2O5

>  <MolWeight> (57)
242.22856

>  <Cat> (57)
S1651

>  <Name> (57)
Telbivudine (Sebivo, Tyzeka)

>  <Synonyms> (57)
N/A

>  <Target> (57)
Reverse Transcriptase

>  <Form> (57)
Free Base

>  <CAS> (57)
3424-98-4

>  <URL> (57)
http://www.selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/03272413172D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    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
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (58)
60

>  <Formula> (58)
C10H20N2S4

>  <MolWeight> (58)
296.5392

>  <Cat> (58)
S1680

>  <Name> (58)
Disulfiram (Antabuse)

>  <Synonyms> (58)
Antabuse, Antabus

>  <Target> (58)
Dehydrogenase

>  <Form> (58)
Free Base

>  <CAS> (58)
97-77-8

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

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/03272413172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0495    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    6.3381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3523    7.7893    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.2163    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    8.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   10.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
M  END
>  <Mol_ID> (59)
61

>  <Formula> (59)
C20H30BrNO3

>  <MolWeight> (59)
412.3611

>  <Cat> (59)
S1683

>  <Name> (59)
Ipratropium bromide

>  <Synonyms> (59)
Atrovent, Apovent, Aerovent

>  <Target> (59)
AChR

>  <Form> (59)
Bromide

>  <CAS> (59)
22254-24-6

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

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/03272413172D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (60)
62

>  <Formula> (60)
C19H24N2O2

>  <MolWeight> (60)
312.40606

>  <Cat> (60)
S1691

>  <Name> (60)
Praziquantel (Biltricide)

>  <Synonyms> (60)
Droncit

>  <Target> (60)
Antifection

>  <Form> (60)
Free Base

>  <CAS> (60)
55268-74-1

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

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/03272413172D

 18 19  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 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
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 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
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    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  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  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> (61)
63

>  <Formula> (61)
C9H11F2N3O4

>  <MolWeight> (61)
263.1981464

>  <Cat> (61)
S1714

>  <Name> (61)
Gemcitabine (Gemzar)

>  <Synonyms> (61)
Gemzar

>  <Target> (61)
Autophagy,DNA/RNA Synthesis

>  <Form> (61)
Free Base

>  <CAS> (61)
95058-81-4 

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

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/03272413172D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (62)
64

>  <Formula> (62)
C10H12N4O3

>  <MolWeight> (62)
236.22728

>  <Cat> (62)
S1702

>  <Name> (62)
Didanosine (Videx)

>  <Synonyms> (62)
Videx EC 

>  <Target> (62)
NULL

>  <Form> (62)
Free Base

>  <CAS> (62)
69655-05-6

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

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/03272413172D

 15 16  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 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
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (63)
65

>  <Formula> (63)
C8H11N3O3S

>  <MolWeight> (63)
229.25624

>  <Cat> (63)
S1706

>  <Name> (63)
Lamivudine (Epivir)

>  <Synonyms> (63)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV 

>  <Target> (63)
Reverse Transcriptase

>  <Form> (63)
Free Base

>  <CAS> (63)
134678-17-4

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

$$$$
EXJADE (deferasirox).cdx
csChFnd80/03272413172D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (64)
66

>  <Formula> (64)
C21H15N3O4

>  <MolWeight> (64)
373.3615

>  <Cat> (64)
S1712

>  <Name> (64)
Deferasirox (Exjade)

>  <Synonyms> (64)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (64)
P450 (e.g. CYP17)

>  <Form> (64)
Free Base

>  <CAS> (64)
201530-41-8

>  <URL> (64)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/03272413172D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    9.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    9.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    5.8351    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    7.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    4.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725    6.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8748    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5137    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0873    5.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648    3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4188    7.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682    2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    3.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  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
  6 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 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
 22 25  1  0  0  0  0
 21 26  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (65)
67

>  <Formula> (65)
C20H32N5O8P

>  <MolWeight> (65)
501.470541

>  <Cat> (65)
S1718

>  <Name> (65)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Synonyms> (65)
Bis-POM PMEA, Preveon, Hepsera 

>  <Target> (65)
Reverse Transcriptase

>  <Form> (65)
Free Base

>  <CAS> (65)
142340-99-6

>  <URL> (65)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/03272413172D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    3.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1479    2.4207    0.0000 N   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  1  1  0  0  0  0
  1  6  1  1  0  0  0
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (66)
68

>  <Formula> (66)
C9H13N3O3

>  <MolWeight> (66)
211.21782

>  <Cat> (66)
S1719

>  <Name> (66)
Zalcitabine

>  <Synonyms> (66)
Hivid, Dideoxycytidine 

>  <Target> (66)
Reverse Transcriptase

>  <Form> (66)
Free Base

>  <CAS> (66)
7481-89-2

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

$$$$
IMURAN (azathioprine).cdx
csChFnd80/03272413172D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (67)
69

>  <Formula> (67)
C9H7N7O2S

>  <MolWeight> (67)
277.26258

>  <Cat> (67)
S1721

>  <Name> (67)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (67)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (67)
Rho

>  <Form> (67)
Free Base

>  <CAS> (67)
446-86-6

>  <URL> (67)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/03272413172D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (68)
70

>  <Formula> (68)
C22H30O5

>  <MolWeight> (68)
374.4706

>  <Cat> (68)
S1733

>  <Name> (68)
Methylprednisolone

>  <Synonyms> (68)
Medrol, Solu-Medrol, Medrone

>  <Target> (68)
Glucocorticoid Receptor

>  <Form> (68)
Free Base

>  <CAS> (68)
83-43-2

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

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/03272413172D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    6.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  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
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (69)
71

>  <Formula> (69)
C15H14N4O

>  <MolWeight> (69)
266.29786

>  <Cat> (69)
S1742

>  <Name> (69)
Nevirapine (Viramune)

>  <Synonyms> (69)
Viramune, BI-RG 587

>  <Target> (69)
Reverse Transcriptase

>  <Form> (69)
Free Base

>  <CAS> (69)
129618-40-2

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/03272413172D

 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> (70)
72

>  <Formula> (70)
C50H46CaF2N2O8

>  <MolWeight> (70)
880.9836464

>  <Cat> (70)
S1759

>  <Name> (70)
Pitavastatin calcium (Livalo)

>  <Synonyms> (70)
Livalo

>  <Target> (70)
HMG-CoA Reductase

>  <Form> (70)
Calcium salt

>  <CAS> (70)
147526-32-7

>  <URL> (70)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/03272413172D

 35 38  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  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  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
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    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
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 N   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 14 24  1  0  0  0  0
 12 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 13  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
  7 33  1  6  0  0  0
  8 34  1  6  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (71)
73

>  <Formula> (71)
C22H24N2O9

>  <MolWeight> (71)
460.43396

>  <Cat> (71)
S1773

>  <Name> (71)
Oxytetracycline (Terramycin)

>  <Synonyms> (71)
Terramycin, Liquamycin

>  <Target> (71)
NULL

>  <Form> (71)
Free Base

>  <CAS> (71)
79-57-2

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

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/03272413172D

 11 12  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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (72)
74

>  <Formula> (72)
C5H5N5S

>  <MolWeight> (72)
167.1917

>  <Cat> (72)
S1774

>  <Name> (72)
Thioguanine

>  <Synonyms> (72)
6-Thioguanine

>  <Target> (72)
Others

>  <Form> (72)
Free Base

>  <CAS> (72)
154-42-7

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

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/03272413172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  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
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (73)
75

>  <Formula> (73)
C10H11F3N2O5

>  <MolWeight> (73)
296.1999496

>  <Cat> (73)
S1778

>  <Name> (73)
Trifluridine (Viroptic)

>  <Synonyms> (73)
Viroptic, Trifluorothymidine

>  <Target> (73)
NULL

>  <Form> (73)
Free Base

>  <CAS> (73)
70-00-8

>  <URL> (73)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/03272413172D

 19 21  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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    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  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (74)
76

>  <Formula> (74)
C10H13N5O4

>  <MolWeight> (74)
267.24132

>  <Cat> (74)
S1784

>  <Name> (74)
Vidarabine (Vira-A)

>  <Synonyms> (74)
Vira-A

>  <Target> (74)
5-alpha Reductase 

>  <Form> (74)
Free Base

>  <CAS> (74)
5536-17-4

>  <URL> (74)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
Acyclovir.cdx
csChFnd80/03272413172D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (75)
77

>  <Formula> (75)
C8H11N5O3

>  <MolWeight> (75)
225.20464

>  <Cat> (75)
S1807

>  <Name> (75)
Acyclovir (Aciclovir)

>  <Synonyms> (75)
Aciclovir, Acycloguanosine, Zovirax 

>  <Target> (75)
Antifection

>  <Form> (75)
Free Base

>  <CAS> (75)
59277-89-3 

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

$$$$
Amlodipine besylate.cdx
csChFnd80/03272413172D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.0411    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 O   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
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119    1.4428    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7744    2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7744    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3538    2.4451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1413    1.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6562    3.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0513    1.2369    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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  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
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 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
 23 28  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
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (76)
79

>  <Formula> (76)
C26H31ClN2O8S

>  <MolWeight> (76)
567.05094

>  <Cat> (76)
S1813

>  <Name> (76)
Amlodipine besylate (Norvasc)

>  <Synonyms> (76)
N/A

>  <Target> (76)
Calcium Channel

>  <Form> (76)
Besylate

>  <CAS> (76)
111470-99-6

>  <URL> (76)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

$$$$
Methoxsalen.cdx
csChFnd80/03272413172D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (77)
80

>  <Formula> (77)
C12H8O4

>  <MolWeight> (77)
216.18952

>  <Cat> (77)
S1952

>  <Name> (77)
Methoxsalen (Oxsoralen)

>  <Synonyms> (77)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (77)
P450 (e.g. CYP17)

>  <Form> (77)
Free Base

>  <CAS> (77)
298-81-7

>  <URL> (77)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/03272413172D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (78)
81

>  <Formula> (78)
C32H37NO8

>  <MolWeight> (78)
563.63808

>  <Cat> (78)
S1972

>  <Name> (78)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (78)
Istubal

>  <Target> (78)
Estrogen/progestogen Receptor

>  <Form> (78)
Citrate

>  <CAS> (78)
54965-24-1

>  <URL> (78)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
untitled.cdx
csChFnd80/03272413172D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2788    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.7104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    2.1031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8466    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7079    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
  3  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
 12 18  1  0  0  0  0
 13 19  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
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (79)
82

>  <Formula> (79)
C23H23ClFNO5

>  <MolWeight> (79)
447.8838232

>  <Cat> (79)
S2001

>  <Name> (79)
Elvitegravir (GS-9137)

>  <Synonyms> (79)
N/A 

>  <Target> (79)
Integrase 

>  <Form> (79)
Free Base

>  <CAS> (79)
697761-98-1

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

$$$$
untitled.cdx
csChFnd80/03272413172D

 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> (80)
83

>  <Formula> (80)
C29H41F2N5O

>  <MolWeight> (80)
513.6655464

>  <Cat> (80)
S2003

>  <Name> (80)
Maraviroc

>  <Synonyms> (80)
UK-427857, Celsentri 

>  <Target> (80)
CCR5 

>  <Form> (80)
Free Base

>  <CAS> (80)
376348-65-1

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

$$$$
Raltegravir.cdx
csChFnd80/03272413172D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.4446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9363    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    3.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    3.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    1.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4983    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7108    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9232    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1356    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1356    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9232    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7108    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3439    4.1903    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  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
  4 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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (81)
84

>  <Formula> (81)
C20H21FN6O5

>  <MolWeight> (81)
444.4163432

>  <Cat> (81)
S2005

>  <Name> (81)
Raltegravir (MK-0518)

>  <Synonyms> (81)
Isentress 

>  <Target> (81)
Integrase

>  <Form> (81)
Free Base

>  <CAS> (81)
518048-05-0

>  <URL> (81)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

$$$$
pyrimethamine.cdx
csChFnd80/03272413172D

 17 18  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 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
    0.0000    0.0024    0.0000 N   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
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
M  END
>  <Mol_ID> (82)
85

>  <Formula> (82)
C12H13ClN4

>  <MolWeight> (82)
248.71142

>  <Cat> (82)
S2006

>  <Name> (82)
Pyrimethamine

>  <Synonyms> (82)
Daraprim

>  <Target> (82)
NULL

>  <Form> (82)
Free Base

>  <CAS> (82)
58-14-0

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

$$$$
Silymarin.cdx
csChFnd80/03272413172D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2927    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8927    3.6331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    7.2662    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
  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  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 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 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 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (83)
86

>  <Formula> (83)
C25H22O10

>  <MolWeight> (83)
482.43618

>  <Cat> (83)
S2358

>  <Name> (83)
Silymarin (Silybin B)

>  <Synonyms> (83)
Silybin B, Silibinin B

>  <Target> (83)
NULL

>  <Form> (83)
Free Base

>  <CAS> (83)
65666-07-1

>  <URL> (83)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Xanthone.cdx
csChFnd80/03272413172D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (84)
87

>  <Formula> (84)
C13H8O2

>  <MolWeight> (84)
196.20142

>  <Cat> (84)
S2372

>  <Name> (84)
Xanthone (Genicide)

>  <Synonyms> (84)
Genicide, Benzophenone oxide, Diphenylene ketone oxide 

>  <Target> (84)
Others

>  <Form> (84)
Free Base

>  <CAS> (84)
90-47-1 

>  <URL> (84)
http://www.selleckchem.com/products/Xanthone(Genicide).html

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/03272413172D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    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    1.4000    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
    3.6331    3.5000    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
    7.2704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  2  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
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  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
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    4.0124    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
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 O   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
    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373   10.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   13.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   15.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3800   15.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7274   11.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    0.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  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 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  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
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (85)
88

>  <Formula> (85)
C42H65NO16

>  <MolWeight> (85)
839.9626

>  <Cat> (85)
S2376

>  <Name> (85)
Ammonium Glycyrrhizinate (AMGZ)

>  <Synonyms> (85)
AMGZ

>  <Target> (85)
Dehydrogenase

>  <Form> (85)
Glycyrrhizic acid salt

>  <CAS> (85)
1407-03-0

>  <URL> (85)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
L-carnitine.cdx
csChFnd80/03272413172D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (86)
89

>  <Formula> (86)
C7H15NO3

>  <MolWeight> (86)
161.1989

>  <Cat> (86)
S2388

>  <Name> (86)
L-carnitine (Levocarnitine)

>  <Synonyms> (86)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (86)
Others

>  <Form> (86)
quaternary-N  salt

>  <CAS> (86)
541-15-1

>  <URL> (86)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Oxytetracycline dihydrate.cdx
csChFnd80/03272413172D

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.7229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    7.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  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  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
  3 19  1  0  0  0  0
 11 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7  8  1  0  0  0  0
 15 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
 17 26  1  0  0  0  0
 13 27  1  6  0  0  0
 18 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 31  1  6  0  0  0
  9 32  1  6  0  0  0
 10 33  1  1  0  0  0
 10 34  1  6  0  0  0
 12 35  1  6  0  0  0
M  END
>  <Mol_ID> (87)
90

>  <Formula> (87)
C22H28N2O11

>  <MolWeight> (87)
496.46452

>  <Cat> (87)
S2052

>  <Name> (87)
Oxytetracycline dihydrate

>  <Synonyms> (87)
N/A

>  <Target> (87)
Others

>  <Form> (87)
Dihydrate

>  <CAS> (87)
6153-64-6

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

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/03272413172D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    3.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    3.2424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4558    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  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  5  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
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (88)
91

>  <Formula> (88)
C13H21ClN6O4

>  <MolWeight> (88)
360.79664

>  <Cat> (88)
S1876

>  <Name> (88)
Valaciclovir HCl

>  <Synonyms> (88)
N/A

>  <Target> (88)
Antifection

>  <Form> (88)
Hydrochloride

>  <CAS> (88)
124832-27-5 

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

$$$$
YM201636.cdx
csChFnd80/03272413172D

 35 40  0  0  0  0  0  0  0  0999 V2000
    3.5000   13.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   13.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.0622    0.0000 N   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
    7.7000    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
    5.6000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6368    2.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    4.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    5.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1810    4.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3273    3.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1947    2.5969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 N   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
    5.6000    0.0000    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
    0.0000   12.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  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
 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
 22 24  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
 23 25  2  0  0  0  0
 24 28  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  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
 29 34  1  0  0  0  0
 20 31  1  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
  5 35  1  0  0  0  0
M  END
>  <Mol_ID> (89)
92

>  <Formula> (89)
C25H21N7O3

>  <MolWeight> (89)
467.47934

>  <Cat> (89)
S1219

>  <Name> (89)
YM201636

>  <Synonyms> (89)
N/A

>  <Target> (89)
PI3K 

>  <Form> (89)
Free Base

>  <CAS> (89)
371942-69-7

>  <URL> (89)
http://www.selleckchem.com/products/ym201636.html

$$$$
MK-2048.cdx
csChFnd80/03272413172D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0211    2.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5906    4.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7677    5.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753    5.2067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    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
    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
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    0.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9781    4.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7981    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5553    6.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  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
  3 14  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 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
 24 27  1  0  0  0  0
  7 28  1  0  0  0  0
 10 29  2  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 32  1  1  0  0  0
M  END
>  <Mol_ID> (90)
93

>  <Formula> (90)
C21H21ClFN5O4

>  <MolWeight> (90)
461.8739432

>  <Cat> (90)
S2765

>  <Name> (90)
MK-2048

>  <Synonyms> (90)
 N/A  

>  <Target> (90)
Integrase

>  <Form> (90)
Free Base

>  <CAS> (90)
869901-69-9

>  <URL> (90)
http://www.selleckchem.com/products/mk-2048.html

$$$$
Lonafarnib.cdx
csChFnd80/03272413172D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0934    6.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    5.1399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5848    6.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    5.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    7.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    8.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    9.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    8.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    2.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    3.0542    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   10.5260    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    3.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5181    3.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    4.8598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6798    6.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830    6.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6943    4.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119    3.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705    5.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881    4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8849    4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643    5.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0467    6.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6498    6.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0611    5.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8404    6.7190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    4.2995    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  1  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 11 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  5  8  1  6  0  0  0
M  END
>  <Mol_ID> (91)
95

>  <Formula> (91)
C27H31Br2ClN4O2

>  <MolWeight> (91)
638.82164

>  <Cat> (91)
S2797

>  <Name> (91)
Lonafarnib (SCH66336)

>  <Synonyms> (91)
N/A 

>  <Target> (91)
Transferase

>  <Form> (91)
Free Base

>  <CAS> (91)
193275-84-2

>  <URL> (91)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/03272413172D

 56 57  0  0  0  0  0  0  0  0999 V2000
    1.2167    6.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.5477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.8477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    7.5477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   10.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    6.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.8477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    7.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392   10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725   10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725   12.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392   12.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268   10.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   12.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   12.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   14.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   15.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   14.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1148    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9148    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 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
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  2  0  0  0  0
 52 55  1  0  0  0  0
 52 56  1  0  0  0  0
M  END
>  <Mol_ID> (92)
96

>  <Formula> (92)
C38H54N6O11S

>  <MolWeight> (92)
802.93396

>  <Cat> (92)
S1457

>  <Name> (92)
Atazanavir sulfate

>  <Synonyms> (92)
BMS-232632-05, Reyataz 

>  <Target> (92)
HIV Protease

>  <Form> (92)
Sulfate

>  <CAS> (92)
229975-97-7

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

$$$$
Daunomycin HCL.cdx
csChFnd80/03272413172D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    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 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
 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
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 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
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (93)
97

>  <Formula> (93)
C27H30ClNO10

>  <MolWeight> (93)
563.9808

>  <Cat> (93)
S3035

>  <Name> (93)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (93)
N/A 

>  <Target> (93)
Telomerase

>  <Form> (93)
Hydrochloride

>  <CAS> (93)
23541-50-6

>  <URL> (93)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Quercetin.cdx
csChFnd80/03272413172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (94)
98

>  <Formula> (94)
C15H10O7

>  <MolWeight> (94)
302.2357

>  <Cat> (94)
S2391

>  <Name> (94)
Quercetin (Sophoretin)

>  <Synonyms> (94)
Meletin, Quercetine

>  <Target> (94)
PI3K, PKC, Src, Sirtuin

>  <Form> (94)
Free Base

>  <CAS> (94)
117-39-5

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

$$$$
Naringenin.cdx
csChFnd80/03272413172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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    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
   10.8993    6.2903    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
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (95)
99

>  <Formula> (95)
C15H12O5

>  <MolWeight> (95)
272.25278

>  <Cat> (95)
S2394

>  <Name> (95)
Naringenin

>  <Synonyms> (95)
N/A

>  <Target> (95)
P450

>  <Form> (95)
Free Base

>  <CAS> (95)
480-41-1

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

$$$$
Palmatine hydrochloride.cdx
csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.4472    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (96)
100

>  <Formula> (96)
C21H22ClNO4

>  <MolWeight> (96)
387.85668

>  <Cat> (96)
S2397

>  <Name> (96)
Palmatine chloride

>  <Synonyms> (96)
Palmatine hydrochloride

>  <Target> (96)
Others

>  <Form> (96)
Chloride

>  <CAS> (96)
10605-02-4

>  <URL> (96)
http://www.selleckchem.com/products/Palmatine-chloride.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/03272413172D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   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
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   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
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    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
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 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 14  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (97)
101

>  <Formula> (97)
C33H34N6O6

>  <MolWeight> (97)
610.65966

>  <Cat> (97)
S2037

>  <Name> (97)
Candesartan cilexetil (Atacand)

>  <Synonyms> (97)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (97)
RAAS

>  <Form> (97)
Free Base

>  <CAS> (97)
145040-37-5

>  <URL> (97)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/03272413172D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565   14.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   14.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151   13.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265   13.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265   11.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286   11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864   12.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698   11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   13.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058   12.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040   10.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668   15.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334   12.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    7.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    7.5393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    8.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    6.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    8.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    8.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764    5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    7.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    5.2304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864    6.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698    5.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058    6.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040    3.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    8.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 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 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  6  0  0  0
 22 27  1  1  0  0  0
 19 28  1  1  0  0  0
 23 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 32  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 49 34  1  6  0  0  0
 45 50  1  1  0  0  0
 42 51  1  1  0  0  0
 46 52  1  0  0  0  0
M  END
>  <Mol_ID> (98)
102

>  <Formula> (98)
C34H50N2O11S

>  <MolWeight> (98)
694.8326

>  <Cat> (98)
S2130

>  <Name> (98)
Atropine sulfate monohydrate

>  <Synonyms> (98)
Tropine 

>  <Target> (98)
AChR

>  <Form> (98)
Sulfate monohydrate

>  <CAS> (98)
5908-99-6

>  <URL> (98)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/03272413172D

 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> (99)
103

>  <Formula> (99)
C17H14Cl2F2N2O3

>  <MolWeight> (99)
403.2074664

>  <Cat> (99)
S2131

>  <Name> (99)
Roflumilast (Daxas)

>  <Synonyms> (99)
Daxas

>  <Target> (99)
PDE

>  <Form> (99)
Free Base

>  <CAS> (99)
162401-32-3

>  <URL> (99)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/03272413172D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  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
 23 25  2  0  0  0  0
  5 26  1  1  0  0  0
 14 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
 16 33  1  6  0  0  0
M  END
>  <Mol_ID> (100)
104

>  <Formula> (100)
C24H31FO6

>  <MolWeight> (100)
434.4977432

>  <Cat> (100)
S3124

>  <Name> (100)
Dexamethasone acetate

>  <Synonyms> (100)
N/A

>  <Target> (100)
IL Receptor,Autophagy

>  <Form> (100)
Free Base

>  <CAS> (100)
1177-87-3

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

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/03272413172D

 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> (101)
105

>  <Formula> (101)
C20H24ClN

>  <MolWeight> (101)
313.86426

>  <Cat> (101)
S3183

>  <Name> (101)
Amitriptyline HCl 

>  <Synonyms> (101)
N/A 

>  <Target> (101)
5-HT Receptor

>  <Form> (101)
hydrochloride

>  <CAS> (101)
549-18-8

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

$$$$
LY2784544.cdx
csChFnd80/03272413172D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0197    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.2139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    5.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    5.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    7.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   10.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   11.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   12.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   11.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   10.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    5.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    7.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    7.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    6.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9941    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9042    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0709    1.4961    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (102)
106

>  <Formula> (102)
C23H25ClFN7O

>  <MolWeight> (102)
469.9423032

>  <Cat> (102)
S2179

>  <Name> (102)
Gandotinib (LY2784544)

>  <Synonyms> (102)
N/A

>  <Target> (102)
JAK 

>  <Form> (102)
Free Base

>  <CAS> (102)
1229236-86-5

>  <URL> (102)
http://www.selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/03272413172D

 23 23  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    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6073    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
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (103)
107

>  <Formula> (103)
C14H19BCl2N2O4

>  <MolWeight> (103)
361.02866

>  <Cat> (103)
S2180

>  <Name> (103)
Ixazomib (MLN2238)

>  <Synonyms> (103)
N/A

>  <Target> (103)
Proteasome 

>  <Form> (103)
Free Base

>  <CAS> (103)
1072833-77-2

>  <URL> (103)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
ivermectin.cdx
csChFnd80/03272413172D

 68 74  0  0  0  0  0  0  0  0999 V2000
   14.5754    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5754    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7878    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0002    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2439    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2439    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2085    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5796    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2127    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2127    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0002   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7878    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4251    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6375    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6375   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4251   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2127   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1401    4.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458   11.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458    9.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0540    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6375    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3629    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7878   11.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1547    7.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3176   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1051    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3176    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5300    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5200    8.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   10.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.2751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    4.0627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    4.0627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    5.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    6.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    5.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0582    7.0073    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 14  1  1  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
 18 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  1  0  0  0
  6 27  1  1  0  0  0
  1 28  1  6  0  0  0
 24 29  1  6  0  0  0
 23 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 23 33  1  6  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 20 38  1  6  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43  7  2  0  0  0  0
 40 44  1  6  0  0  0
 37 45  1  6  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
 51 46  1  0  0  0  0
 46 52  1  1  0  0  0
 48 53  1  1  0  0  0
 53 54  1  0  0  0  0
 50 55  1  1  0  0  0
 49 56  1  6  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 57  1  0  0  0  0
 57 63  1  1  0  0  0
 61 64  1  1  0  0  0
 60 65  1  6  0  0  0
 59 66  1  1  0  0  0
 66 67  1  0  0  0  0
 32 68  1  0  0  0  0
M  END
>  <Mol_ID> (104)
108

>  <Formula> (104)
C48H74O14

>  <MolWeight> (104)
875.09276

>  <Cat> (104)
S1351

>  <Name> (104)
Ivermectin

>  <Synonyms> (104)
Stromectol

>  <Target> (104)
Antifection

>  <Form> (104)
Free Base

>  <CAS> (104)
70288-86-7

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

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/03272413172D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   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
    2.4207    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
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    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
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7903    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    3.4951    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
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   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
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    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
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  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  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (105)
110

>  <Formula> (105)
C22H18O11

>  <MolWeight> (105)
458.37172

>  <Cat> (105)
S2250

>  <Name> (105)
(-)-Epigallocatechin gallate

>  <Synonyms> (105)
EGCG

>  <Target> (105)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (105)
Free Base

>  <CAS> (105)
989-51-5

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

$$$$
Andrographolide.cdx
csChFnd80/03272413172D

 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> (106)
111

>  <Formula> (106)
C20H30O5

>  <MolWeight> (106)
350.4492

>  <Cat> (106)
S2261

>  <Name> (106)
Andrographolide

>  <Synonyms> (106)
N/A

>  <Target> (106)
NF-¦ÊB

>  <Form> (106)
Free Base

>  <CAS> (106)
5508-58-7

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

$$$$
Apigenin.cdx
csChFnd80/03272413172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    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
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    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
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (107)
112

>  <Formula> (107)
C15H10O5

>  <MolWeight> (107)
270.2369

>  <Cat> (107)
S2262

>  <Name> (107)
Apigenin

>  <Synonyms> (107)
N/A

>  <Target> (107)
P450

>  <Form> (107)
Free Base

>  <CAS> (107)
520-36-5

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

$$$$
Baicalein.cdx
csChFnd80/03272413172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8455    0.0000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  7 14  2  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
M  END
>  <Mol_ID> (108)
113

>  <Formula> (108)
C15H10O5

>  <MolWeight> (108)
270.2369

>  <Cat> (108)
S2268

>  <Name> (108)
Baicalein

>  <Synonyms> (108)
N/A

>  <Target> (108)
P450

>  <Form> (108)
Free Base

>  <CAS> (108)
491-67-8

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

$$$$
Baicalin.cdx
csChFnd80/03272413172D

 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> (109)
114

>  <Formula> (109)
C21H18O11

>  <MolWeight> (109)
446.36102

>  <Cat> (109)
S2269

>  <Name> (109)
Baicalin

>  <Synonyms> (109)
N/A

>  <Target> (109)
GABA Receptor

>  <Form> (109)
Free Base

>  <CAS> (109)
21967-41-9

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

$$$$

csChFnd80/03272413172D

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    4.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    7.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512    4.2962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662    4.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662    6.3962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512    7.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4274    2.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    2.8962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4274    8.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    8.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    9.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512    9.7118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7274    9.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    0.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    7.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488   10.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    8.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    6.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    6.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    7.4586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8433    6.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0558    7.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0558    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433    9.5586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6309    8.8586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8433   10.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2640    6.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    9.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0516   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2157    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4281    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6406    2.0523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6406    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4281    4.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9414    2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  1  0  0  0
  6 19  1  1  0  0  0
  8 20  1  1  0  0  0
  3 21  1  1  0  0  0
  2 22  1  1  0  0  0
 15 23  1  6  0  0  0
  4 24  1  6  0  0  0
  1 25  1  6  0  0  0
  2 26  1  6  0  0  0
 21 27  1  0  0  0  0
  8 28  1  6  0  0  0
  7 29  1  6  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 35  1  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  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
 46 41  1  0  0  0  0
 45 47  1  1  0  0  0
 43 48  1  1  0  0  0
 43 49  1  6  0  0  0
 44 50  1  6  0  0  0
 49 51  1  0  0  0  0
  5 52  1  1  0  0  0
 52 41  1  6  0  0  0
M  END
>  <Mol_ID> (110)
115

>  <Formula> (110)
C38H72N2O12

>  <MolWeight> (110)
748.98448

>  <Cat> (110)
s1835

>  <Name> (110)
Azithromycin

>  <Synonyms> (110)
CP-62993, XZ-450

>  <Target> (110)
autophagy

>  <Form> (110)
Free Base

>  <CAS> (110)
83905-01-5

>  <URL> (110)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
Bengenin.cdx
csChFnd80/03272413172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    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  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
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (111)
116

>  <Formula> (111)
C14H16O9

>  <MolWeight> (111)
328.27144

>  <Cat> (111)
S2270

>  <Name> (111)
Bergenin (Cuscutin)

>  <Synonyms> (111)
Cuscutin

>  <Target> (111)
Others

>  <Form> (111)
Free Base

>  <CAS> (111)
477-90-7

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

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/03272413172D

 26 29  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  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    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
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   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
    0.0000    0.7000    0.0000 C   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
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (112)
117

>  <Formula> (112)
C20H18ClNO4

>  <MolWeight> (112)
371.81422

>  <Cat> (112)
S2271

>  <Name> (112)
Berberine chloride

>  <Synonyms> (112)
N/A

>  <Target> (112)
Antifection

>  <Form> (112)
chloride

>  <CAS> (112)
633-65-8

>  <URL> (112)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Chlorogenic acid.cdx
csChFnd80/03272413172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  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
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   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
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    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
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    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  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (113)
118

>  <Formula> (113)
C16H18O9

>  <MolWeight> (113)
354.30872

>  <Cat> (113)
S2280

>  <Name> (113)
Chlorogenic acid

>  <Synonyms> (113)
N/A

>  <Target> (113)
Others

>  <Form> (113)
Free Base

>  <CAS> (113)
327-97-9

>  <URL> (113)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/03272413172D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (114)
119

>  <Formula> (114)
C20H25ClN2O5

>  <MolWeight> (114)
408.8759

>  <Cat> (114)
S1905

>  <Name> (114)
Amlodipine (Norvasc)

>  <Synonyms> (114)
Istin, Norvasc, Caduet

>  <Target> (114)
Calcium Channel

>  <Form> (114)
Free Base

>  <CAS> (114)
88150-42-9

>  <URL> (114)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
Cyclosporin A.cdx
csChFnd80/03272413172D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3494    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9867    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4116    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1141    5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837   11.2244    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 14 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 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
 24 49  2  0  0  0  0
 23 50  1  0  0  0  0
 29 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 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 29 64  1  6  0  0  0
 56 65  1  6  0  0  0
 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
 62 68  1  1  0  0  0
 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
 57 73  1  0  0  0  0
 58 74  2  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 71 77  1  0  0  0  0
 61 78  2  0  0  0  0
 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 63 82  1  0  0  0  0
 82 22  1  0  0  0  0
 82 83  2  0  0  0  0
 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (115)
120

>  <Formula> (115)
C62H111N11O12

>  <MolWeight> (115)
1202.61124

>  <Cat> (115)
S2286

>  <Name> (115)
Cyclosporin A

>  <Synonyms> (115)
Cyclosporine A

>  <Target> (115)
phosphatase

>  <Form> (115)
Free Base

>  <CAS> (115)
59865-13-3

>  <URL> (115)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
dihydroartemisinin.cdx
csChFnd80/03272413172D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    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
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  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  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (116)
121

>  <Formula> (116)
C15H24O5

>  <MolWeight> (116)
284.34806

>  <Cat> (116)
S2290

>  <Name> (116)
Dihydroartemisinin (DHA)

>  <Synonyms> (116)
N/A 

>  <Target> (116)
Others

>  <Form> (116)
Free Base

>  <CAS> (116)
71939-50-9

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

$$$$
Emodin.cdx
csChFnd80/03272413172D

 20 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    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
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (117)
122

>  <Formula> (117)
C15H10O5

>  <MolWeight> (117)
270.2369

>  <Cat> (117)
S2295

>  <Name> (117)
Emodin

>  <Synonyms> (117)
N/A

>  <Target> (117)
Dehydrogenase

>  <Form> (117)
Free Base

>  <CAS> (117)
518-82-1

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

$$$$
Fumalic acid.cdx
csChFnd80/03272413172D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    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
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  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
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (118)
123

>  <Formula> (118)
C10H10O4

>  <MolWeight> (118)
194.184

>  <Cat> (118)
S2300

>  <Name> (118)
Fumalic acid (Ferulic acid)

>  <Synonyms> (118)
Ferulic acid

>  <Target> (118)
Others

>  <Form> (118)
Free Base

>  <CAS> (118)
1135-24-6

>  <URL> (118)
http://www.selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/03272413172D

 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> (119)
124

>  <Formula> (119)
C42H62O16

>  <MolWeight> (119)
822.93208

>  <Cat> (119)
S2302

>  <Name> (119)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (119)
N/A

>  <Target> (119)
Others

>  <Form> (119)
Free Base

>  <CAS> (119)
1405-86-3

>  <URL> (119)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Gramine.cdx
csChFnd80/03272413172D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (120)
125

>  <Formula> (120)
C11H14N2

>  <MolWeight> (120)
174.24226

>  <Cat> (120)
S2304

>  <Name> (120)
Gramine

>  <Synonyms> (120)
N/A

>  <Target> (120)
Others

>  <Form> (120)
Free Base

>  <CAS> (120)
87-52-5

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

$$$$
Honokiol.cdx
csChFnd80/03272413172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (121)
126

>  <Formula> (121)
C18H18O2

>  <MolWeight> (121)
266.33432

>  <Cat> (121)
S2310

>  <Name> (121)
Honokiol

>  <Synonyms> (121)
N/A

>  <Target> (121)
Akt, MEK

>  <Form> (121)
Free Base

>  <CAS> (121)
35354-74-6

>  <URL> (121)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Kaempferol.cdx
csChFnd80/03272413172D

 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (122)
127

>  <Formula> (122)
C15H10O6

>  <MolWeight> (122)
286.2363

>  <Cat> (122)
S2314

>  <Name> (122)
Kaempferol

>  <Synonyms> (122)
N/A

>  <Target> (122)
Estrogen/progestogen Receptor modulator

>  <Form> (122)
Free Base

>  <CAS> (122)
520-18-3

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

$$$$
Limonin.cdx
csChFnd80/03272413172D

 37 43  0  0  0  0  0  0  0  0999 V2000
    8.7460    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    5.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3211    5.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3211    3.8849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5335    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1086    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    5.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    3.8849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    3.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6838    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6838    1.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8962    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5294    2.4849    0.0000 O   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
    0.9212    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    5.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    3.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    2.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    7.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    9.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    9.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    7.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    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
  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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 23  1  1  0  0  0
  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
  3 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 15 34  1  6  0  0  0
 19 35  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (123)
128

>  <Formula> (123)
C26H30O8

>  <MolWeight> (123)
470.5116

>  <Cat> (123)
S2319

>  <Name> (123)
Limonin

>  <Synonyms> (123)
N/A

>  <Target> (123)
Others

>  <Form> (123)
Free Base

>  <CAS> (123)
1180-71-8

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

$$$$
Luteolin.cdx
csChFnd80/03272413172D

 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 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    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (124)
129

>  <Formula> (124)
C15H10O6

>  <MolWeight> (124)
286.2363

>  <Cat> (124)
S2320

>  <Name> (124)
Luteolin

>  <Synonyms> (124)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (124)
PDE

>  <Form> (124)
Free Base

>  <CAS> (124)
491-70-3 

>  <URL> (124)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

$$$$
Myricetin.cdx
csChFnd80/03272413172D

 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  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (125)
130

>  <Formula> (125)
C15H10O8

>  <MolWeight> (125)
318.2351

>  <Cat> (125)
S2326

>  <Name> (125)
Myricetin (Cannabiscetin)

>  <Synonyms> (125)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (125)
NULL

>  <Form> (125)
Free Base

>  <CAS> (125)
529-44-2

>  <URL> (125)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Oleanolic Acid.cdx
csChFnd80/03272413172D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    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    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  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
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (126)
131

>  <Formula> (126)
C30H48O3

>  <MolWeight> (126)
456.70032

>  <Cat> (126)
S2334

>  <Name> (126)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (126)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (126)
Antifection

>  <Form> (126)
Free Base

>  <CAS> (126)
508-02-1

>  <URL> (126)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Osthole.cdx
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (127)
132

>  <Formula> (127)
C15H16O3

>  <MolWeight> (127)
244.28574

>  <Cat> (127)
S2337

>  <Name> (127)
Osthole (Osthol)

>  <Synonyms> (127)
Osthol, Ostole, Ostol

>  <Target> (127)
Others

>  <Form> (127)
Free Base

>  <CAS> (127)
484-12-8

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

$$$$
Oxymatrine.cdx
csChFnd80/03272413172D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    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
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (128)
133

>  <Formula> (128)
C15H24N2O2

>  <MolWeight> (128)
264.36326

>  <Cat> (128)
S2338

>  <Name> (128)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (128)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (128)
Others

>  <Form> (128)
Free Base

>  <CAS> (128)
16837-52-8 

>  <URL> (128)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/03272413172D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (129)
134

>  <Formula> (129)
C15H14O9

>  <MolWeight> (129)
338.26626

>  <Cat> (129)
S2347

>  <Name> (129)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (129)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (129)
Others

>  <Form> (129)
Dihydrate

>  <CAS> (129)
6151-25-3

>  <URL> (129)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutin DAB10.cdx
csChFnd80/03272413172D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 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
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (130)
135

>  <Formula> (130)
C27H30O16

>  <MolWeight> (130)
610.5175

>  <Cat> (130)
S2350

>  <Name> (130)
Rutin (Rutoside)

>  <Synonyms> (130)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (130)
NULL

>  <Form> (130)
Free Base

>  <CAS> (130)
153-18-4

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

$$$$
Dihydromyricetin.cdx
csChFnd80/03272413172D

 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> (131)
136

>  <Formula> (131)
C15H12O8

>  <MolWeight> (131)
320.25098

>  <Cat> (131)
S2399

>  <Name> (131)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (131)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (131)
Others

>  <Form> (131)
Free Base

>  <CAS> (131)
27200-12-0

>  <URL> (131)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/03272413172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (132)
137

>  <Formula> (132)
C15H12O4

>  <MolWeight> (132)
256.25338

>  <Cat> (132)
S2404

>  <Name> (132)
Isoliquiritigenin

>  <Synonyms> (132)
N/A

>  <Target> (132)
Others

>  <Form> (132)
Free Base

>  <CAS> (132)
961-29-5

>  <URL> (132)
http://www.selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/03272413172D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (133)
138

>  <Formula> (133)
C15H22N2O

>  <MolWeight> (133)
246.34798

>  <Cat> (133)
S2405

>  <Name> (133)
Sophocarpine

>  <Synonyms> (133)
N/A

>  <Target> (133)
Others

>  <Form> (133)
Free Base

>  <CAS> (133)
6483-15-4

>  <URL> (133)
http://www.selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/03272413172D

 19 21  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
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 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
    3.6373    5.5903    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
    6.0622    0.0000    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (134)
139

>  <Formula> (134)
C15H10O4

>  <MolWeight> (134)
254.2375

>  <Cat> (134)
S2406

>  <Name> (134)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (134)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (134)
EGFR, mTOR

>  <Form> (134)
Free Base

>  <CAS> (134)
481-74-3

>  <URL> (134)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Amantadine HCl.cdx
csChFnd80/03272413172D

 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> (135)
140

>  <Formula> (135)
C10H18ClN

>  <MolWeight> (135)
187.70962

>  <Cat> (135)
S2451

>  <Name> (135)
Amantadine hydrochloride (Symmetrel)

>  <Synonyms> (135)
Symmetrel

>  <Target> (135)
Dopamine Receptor

>  <Form> (135)
Hydrochloride

>  <CAS> (135)
665-66-7

>  <URL> (135)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Famciclovir.cdx
csChFnd80/03272413172D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    9.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.0951    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
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (136)
141

>  <Formula> (136)
C14H19N5O4

>  <MolWeight> (136)
321.33176

>  <Cat> (136)
S2467

>  <Name> (136)
Famciclovir (Famvir)

>  <Synonyms> (136)
Famvir

>  <Target> (136)
Antifection

>  <Form> (136)
Free Base

>  <CAS> (136)
104227-87-4

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

$$$$
Imatinib.cdx
csChFnd80/03272413172D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  9 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  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 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
 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (137)
142

>  <Formula> (137)
C29H31N7O

>  <MolWeight> (137)
493.60274

>  <Cat> (137)
S2475

>  <Name> (137)
Imatinib (STI571) 

>  <Synonyms> (137)
STI571, Glivec

>  <Form> (137)
Free Base

>  <CAS> (137)
152459-95-5

>  <URL> (137)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$

csChFnd80/03272413172D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    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
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (138)
143

>  <Formula> (138)
C22H30Cl2N4O6

>  <MolWeight> (138)
517.4028

>  <Cat> (138)
S2485

>  <Name> (138)
Mitoxantrone 2HCl

>  <Synonyms> (138)
NSC-301739

>  <Target> (138)
Topoisomerase

>  <Form> (138)
Dihydrochloride

>  <CAS> (138)
70476-82-3

>  <URL> (138)
http://www.selleckchem.com/products/Mitoxantrone.html

$$$$
Moroxydine HCl.cdx
csChFnd80/03272413172D

 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 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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.3417    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
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (139)
144

>  <Formula> (139)
C6H14ClN5O

>  <MolWeight> (139)
207.66126

>  <Cat> (139)
S2486

>  <Name> (139)
Moroxydine HCl

>  <Synonyms> (139)
N/A

>  <Target> (139)
Antifection

>  <Form> (139)
Hydrochloride

>  <CAS> (139)
3160-91-6

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

$$$$
Mycophenolic acid.cdx
csChFnd80/03272413172D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    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  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (140)
145

>  <Formula> (140)
C17H20O6

>  <MolWeight> (140)
320.3371

>  <Cat> (140)
S2487

>  <Name> (140)
Mycophenolic acid

>  <Synonyms> (140)
Mycophenolate, RS-61443

>  <Target> (140)
Dehydrogenase

>  <Form> (140)
Free Base

>  <CAS> (140)
24280-93-1

>  <URL> (140)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
Novobiocin sodium.cdx
csChFnd80/03272413172D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (141)
146

>  <Formula> (141)
C31H35N2NaO11

>  <MolWeight> (141)
634.60617

>  <Cat> (141)
S2492

>  <Name> (141)
Novobiocin sodium (Albamycin)

>  <Synonyms> (141)
Albamycin, Cathomycin

>  <Target> (141)
Topoisomerase

>  <Form> (141)
Sodium Salt

>  <CAS> (141)
1476-53-5

>  <URL> (141)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/03272413172D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6542    5.0779    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.9476    4.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999    5.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    6.1886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6542    6.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    7.5886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2762    5.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    8.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    8.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7189    6.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596    2.3188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  2  0  0  0  0
 20 26  1  6  0  0  0
M  END
>  <Mol_ID> (142)
147

>  <Formula> (142)
C20H29ClN2O4

>  <MolWeight> (142)
396.90826

>  <Cat> (142)
S2502

>  <Name> (142)
Quinine hydrochloride dihydrate

>  <Synonyms> (142)
N/A

>  <Target> (142)
Potassium Channel

>  <Form> (142)
Hydrochloride dihydrate

>  <CAS> (142)
6119-47-7 

>  <URL> (142)
http://www.selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Ribavirin.cdx
csChFnd80/03272413172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    8.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    8.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    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  1  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (143)
148

>  <Formula> (143)
C8H12N4O5

>  <MolWeight> (143)
244.20468

>  <Cat> (143)
S2504

>  <Name> (143)
Ribavirin (Copegus)

>  <Synonyms> (143)
Rebetol, Ribasphere, Vilona, Virazole 

>  <Target> (143)
Antifection

>  <Form> (143)
Free Base

>  <CAS> (143)
36791-04-5

>  <URL> (143)
http://www.selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Sulfadoxine.cdx
csChFnd80/03272413172D

 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
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    0.0000 O   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
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    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
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (144)
149

>  <Formula> (144)
C12H14N4O4S

>  <MolWeight> (144)
310.32896

>  <Cat> (144)
S2511

>  <Name> (144)
Sulfadoxine (Sulphadoxine)

>  <Synonyms> (144)
Sulphadoxine

>  <Target> (144)
Antifection

>  <Form> (144)
Free Base

>  <CAS> (144)
2447-57-6

>  <URL> (144)
http://www.selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
Phenytoin sodium.cdx
csChFnd80/03272413172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3373    4.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.1871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0750    4.7545    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2840    0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
M  END
>  <Mol_ID> (145)
150

>  <Formula> (145)
C15H11N2NaO2

>  <MolWeight> (145)
274.24981

>  <Cat> (145)
S2524

>  <Name> (145)
Phenytoin sodium (Dilantin)

>  <Synonyms> (145)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek 

>  <Target> (145)
Sodium Channel

>  <Form> (145)
Sodium Salt

>  <CAS> (145)
630-93-3

>  <URL> (145)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

$$$$
Phenytoin.cdx
csChFnd80/03272413172D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.1249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    4.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    6.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (146)
151

>  <Formula> (146)
C15H12N2O2

>  <MolWeight> (146)
252.26798

>  <Cat> (146)
S2525

>  <Name> (146)
Phenytoin (Lepitoin)

>  <Synonyms> (146)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (146)
Sodium Channel

>  <Form> (146)
Free Base

>  <CAS> (146)
57-41-0

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

$$$$
fty720.cdx
csChFnd80/03272413172D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.0198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (147)
152

>  <Formula> (147)
C19H34ClNO2

>  <MolWeight> (147)
343.93176

>  <Cat> (147)
S5002

>  <Name> (147)
Fingolimod (FTY720) HCl

>  <Synonyms> (147)
Gilenia 

>  <Target> (147)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (147)
Hydrochloride

>  <URL> (147)
http://www.selleckchem.com/products/FTY720.html

$$$$
R7935788.cdx
csChFnd80/03272413172D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    8.3854    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    9.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    9.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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
 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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  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
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  2  0  0  0  0
M  END
>  <Mol_ID> (148)
154

>  <Formula> (148)
C23H26FN6O9P

>  <MolWeight> (148)
580.4595042

>  <Cat> (148)
S2625

>  <Name> (148)
R788 (Fostamatinib)

>  <Synonyms> (148)
N/A 

>  <Target> (148)
Syk

>  <Form> (148)
Free Base

>  <CAS> (148)
901119-35-5

>  <URL> (148)
http://www.selleckchem.com/products/R7935788-Fostamatinib.html

$$$$
BMS806.cdx
csChFnd80/03272413172D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    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  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.5875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    4.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850    5.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850    2.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850    5.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3850    6.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850    7.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850    7.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850    6.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826    8.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7778    8.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4778    7.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8778    7.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5778    8.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8778    9.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4778    9.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 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
 17 22  1  1  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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> (149)
155

>  <Formula> (149)
C22H22N4O4

>  <MolWeight> (149)
406.43448

>  <Cat> (149)
S2632

>  <Name> (149)
BMS-806 (BMS 378806)

>  <Synonyms> (149)
N/A 

>  <Target> (149)
gp120/CD4

>  <Form> (149)
Free Base

>  <CAS> (149)
357263-13-9 

>  <URL> (149)
http://www.selleckchem.com/products/bms806.html

$$$$
GSK1349572.cdx
csChFnd80/03272413172D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  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
    4.8413    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   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
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3157    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5282    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.6951    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
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  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 10  1  0  0  0  0
 18 19  2  0  0  0  0
 17 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 16  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  6  0  0  0
 22 31  1  6  0  0  0
M  END
>  <Mol_ID> (150)
156

>  <Formula> (150)
C20H19F2N3O5

>  <MolWeight> (150)
419.3787664

>  <Cat> (150)
S2667

>  <Name> (150)
Dolutegravir (GSK1349572)

>  <Synonyms> (150)
S/GSK1349572

>  <Target> (150)
Integrase

>  <Form> (150)
Free Base

>  <CAS> (150)
1051375-16-6

>  <URL> (150)
http://www.selleckchem.com/products/s-gsk1349572.html

$$$$
Curcumin.cdx
csChFnd80/03272413172D

 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> (151)
157

>  <Formula> (151)
C21H20O6

>  <MolWeight> (151)
368.3799

>  <Cat> (151)
S1848

>  <Name> (151)
Curcumin

>  <Synonyms> (151)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (151)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (151)
Free Base

>  <CAS> (151)
458-37-7

>  <URL> (151)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/03272413172D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    7.2746    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  2  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
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (152)
158

>  <Formula> (152)
C6H8O4

>  <MolWeight> (152)
144.12532

>  <Cat> (152)
S2586

>  <Name> (152)
Dimethyl Fumarate

>  <Synonyms> (152)
N/A

>  <Target> (152)
Others

>  <Form> (152)
Free Base

>  <CAS> (152)
624-49-7

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

$$$$
Geldanamycin.cdx
csChFnd80/03272413172D

 40 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.5118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    5.2118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9035    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4474    2.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2703    3.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4474    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    3.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011    3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785    6.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    3.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3630    2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7582    2.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5162    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
  6 25  1  0  0  0  0
 25  4  1  0  0  0  0
 25 26  2  0  0  0  0
 13 27  1  1  0  0  0
 21 28  1  1  0  0  0
 16 29  1  1  0  0  0
 11 30  2  0  0  0  0
 17 31  1  6  0  0  0
 14 32  1  0  0  0  0
 24 33  1  0  0  0  0
 23 34  1  6  0  0  0
 22 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  0  0  0  0
 35 40  1  0  0  0  0
M  END
>  <Mol_ID> (153)
160

>  <Formula> (153)
C29H40N2O9

>  <MolWeight> (153)
560.6359

>  <Cat> (153)
S2713

>  <Name> (153)
Geldanamycin

>  <Synonyms> (153)
N/A

>  <Target> (153)
HSP

>  <Form> (153)
Free Base

>  <CAS> (153)
30562-34-6

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

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/03272413172D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.4504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    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 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 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 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (154)
161

>  <Formula> (154)
C21H21Cl2NO5

>  <MolWeight> (154)
438.30114

>  <Cat> (154)
S2679

>  <Name> (154)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (154)
N/A

>  <Target> (154)
CDK

>  <Form> (154)
Hydrochloride

>  <CAS> (154)
131740-09-5

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

$$$$
SB415286.cdx
csChFnd80/03272413172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.2396    5.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196    4.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034    5.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    6.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    3.0163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3076    3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    5.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186    5.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7076    3.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2871    0.5657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    3.3796    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    4.7383    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  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
  1 19  2  0  0  0  0
  4 20  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (155)
162

>  <Formula> (155)
C16H10ClN3O5

>  <MolWeight> (155)
359.7207

>  <Cat> (155)
S2729

>  <Name> (155)
SB 415286

>  <Synonyms> (155)
N/A

>  <Target> (155)
GSK-3

>  <Form> (155)
Free Base

>  <CAS> (155)
264218-23-7

>  <URL> (155)
http://www.selleckchem.com/products/sb-415286.html

$$$$
SCH727965.cdx
csChFnd80/03272413172D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.3851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    6.8525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    9.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.9899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2704    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   10.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852   10.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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  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
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (156)
163

>  <Formula> (156)
C21H28N6O2

>  <MolWeight> (156)
396.48602

>  <Cat> (156)
S2768

>  <Name> (156)
Dinaciclib (SCH727965)

>  <Synonyms> (156)
N/A 

>  <Target> (156)
CDK

>  <Form> (156)
Free Base

>  <CAS> (156)
779353-01-4

>  <URL> (156)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

$$$$
AG-1478.cdx
csChFnd80/03272413172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    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
  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
 10 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
 13 16  1  0  0  0  0
 12 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 12  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (157)
164

>  <Formula> (157)
C16H14ClN3O2

>  <MolWeight> (157)
315.75426

>  <Cat> (157)
S2728

>  <Name> (157)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (157)
Tyrphostin AG-1478

>  <Target> (157)
EGFR

>  <Form> (157)
Free Base

>  <CAS> (157)
153436-53-4

>  <URL> (157)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
Fluticasone propionate.cdx
csChFnd80/03272413172D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    6.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4268    6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6350    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    8.1253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 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
 29 32  2  0  0  0  0
 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (158)
165

>  <Formula> (158)
C25H31F3O5S

>  <MolWeight> (158)
500.5708496

>  <Cat> (158)
S1992

>  <Name> (158)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (158)
N/A 

>  <Target> (158)
Glucocorticoid Receptor

>  <Form> (158)
Free Base

>  <CAS> (158)
80474-14-2

>  <URL> (158)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Ganciclovir.cdx
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 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  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (159)
166

>  <Formula> (159)
C9H13N5O4

>  <MolWeight> (159)
255.23062

>  <Cat> (159)
S1878

>  <Name> (159)
Ganciclovir

>  <Synonyms> (159)
Cytovene

>  <Target> (159)
Antifection

>  <Form> (159)
Free Base

>  <CAS> (159)
82410-32-0

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

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/03272413172D

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.5207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    1.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8535    2.5227    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
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  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
 10 19  2  0  0  0  0
  6 20  1  0  0  0  0
  8 21  1  1  0  0  0
 12 22  1  1  0  0  0
  7 23  1  1  0  0  0
 15 24  1  1  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 18 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 15 32  1  6  0  0  0
  7 33  1  6  0  0  0
  9  8  1  0  0  0  0
 14 34  1  0  0  0  0
 13 35  1  1  0  0  0
M  END
>  <Mol_ID> (160)
167

>  <Formula> (160)
C22H25ClN2O8

>  <MolWeight> (160)
480.8955

>  <Cat> (160)
S2574

>  <Name> (160)
Tetracycline hydrochloride

>  <Synonyms> (160)
N/A

>  <Target> (160)
Antifection

>  <Form> (160)
Hydrochloride

>  <CAS> (160)
64-75-5

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

$$$$
Zidovudine.cdx
csChFnd80/03272413172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    3.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    3.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    2.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8018    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (161)
168

>  <Formula> (161)
C10H13N5O4

>  <MolWeight> (161)
267.24132

>  <Cat> (161)
S2579

>  <Name> (161)
Zidovudine (Retrovir)

>  <Synonyms> (161)
azidothymidine

>  <Target> (161)
Reverse Transcriptase

>  <Form> (161)
Free Base

>  <CAS> (161)
30516-87-1

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

$$$$
Geniposide.cdx
csChFnd80/03272413172D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    9.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7927    0.0000 C   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    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    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
  1  7  1  1  0  0  0
  5  8  1  1  0  0  0
  4  9  1  6  0  0  0
 10  9  1  1  0  0  0
  6 11  1  6  0  0  0
  2 12  1  6  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
 16 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
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
M  END
>  <Mol_ID> (162)
169

>  <Formula> (162)
C17H24O10

>  <MolWeight> (162)
388.36646

>  <Cat> (162)
S2411

>  <Name> (162)
Geniposide

>  <Synonyms> (162)
N/A

>  <Target> (162)
Others

>  <Form> (162)
Free Base

>  <CAS> (162)
24512-63-8

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

$$$$
Memantine HCl.cdx
csChFnd80/03272413172D

 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> (163)
170

>  <Formula> (163)
C12H22ClN

>  <MolWeight> (163)
215.76278

>  <Cat> (163)
S2043

>  <Name> (163)
Memantine hydrochloride (Namenda)

>  <Synonyms> (163)
N/A 

>  <Target> (163)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (163)
Hydrochloride

>  <CAS> (163)
41100-52-1

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

$$$$
Entecavir hydrate.cdx
csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    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
  6  7  2  0  0  0  0
  4  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
  2 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (164)
171

>  <Formula> (164)
C12H17N5O4

>  <MolWeight> (164)
295.29448

>  <Cat> (164)
S1252

>  <Name> (164)
Entecavir hydrate

>  <Synonyms> (164)
Baraclude 

>  <Target> (164)
Reverse Transcriptase

>  <Form> (164)
Hydrate

>  <CAS> (164)
209216-23-9

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

$$$$
Sodium salicylate.cdx
csChFnd80/03272413172D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (165)
172

>  <Formula> (165)
C7H6NaO3

>  <MolWeight> (165)
161.11051

>  <Cat> (165)
S3137

>  <Name> (165)
Sodium salicylate

>  <Synonyms> (165)
N/A 

>  <Target> (165)
NF-¦ÊB

>  <Form> (165)
sodium salt

>  <CAS> (165)
54-21-7

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

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/03272413172D

 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> (166)
173

>  <Formula> (166)
C21H26Cl2F3N3S

>  <MolWeight> (166)
480.4174496

>  <Cat> (166)
S3201

>  <Name> (166)
Trifluoperazine 2HCl

>  <Synonyms> (166)
 N/A 

>  <Target> (166)
Dopamine Receptor

>  <Form> (166)
Dihydrochlorid

>  <CAS> (166)
440-17-5

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

$$$$
Tideglusib.cdx
csChFnd80/03272413172D

 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> (167)
174

>  <Formula> (167)
C19H14N2O2S

>  <MolWeight> (167)
334.39166

>  <Cat> (167)
S2823

>  <Name> (167)
Tideglusib

>  <Synonyms> (167)
N/A 

>  <Target> (167)
GSK-3

>  <Form> (167)
Free Base

>  <CAS> (167)
865854-05-3 

>  <URL> (167)
http://www.selleckchem.com/products/tideglusib.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/03272413172D

 52 55  0  0  0  0  0  0  0  0999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7154    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3401    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5483    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3401    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9483    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483    8.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483    5.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  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
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 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  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3401    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024   10.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6924    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4971    3.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1348    2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1247    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4770    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8394    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8494    4.2700    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
  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 25  1  0  0  0  0
 23 29  1  1  0  0  0
 15 30  1  1  0  0  0
 25 31  1  0  0  0  0
 11 32  1  6  0  0  0
 19 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  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
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 29 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 33 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
M  END
>  <Mol_ID> (168)
175

>  <Formula> (168)
C40H57N5O7

>  <MolWeight> (168)
719.90988

>  <Cat> (168)
S2853

>  <Name> (168)
Carfilzomib (PR-171)

>  <Synonyms> (168)
N/A 

>  <Target> (168)
Proteasome

>  <Form> (168)
Free Base

>  <CAS> (168)
868540-17-4

>  <URL> (168)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/03272413172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8287    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4743    2.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8571    2.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.8415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7202    1.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    6.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    0.7856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  7  2  1  1  0  0  0
  8  9  1  1  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
>  <Mol_ID> (169)
176

>  <Formula> (169)
C9H12ClN3O4

>  <MolWeight> (169)
261.66228

>  <Cat> (169)
S1973

>  <Name> (169)
Cyclocytidine HCl

>  <Synonyms> (169)
N/A 

>  <Target> (169)
DNA/RNA Synthesis

>  <Form> (169)
Hydrochloride

>  <CAS> (169)
10212-25-6

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

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/03272413172D

 36 35  0  0  0  0  0  0  0  0999 V2000
   15.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5097    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9345    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1470    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5718    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9967    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2972    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0848    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0589    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0589    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8723    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2350    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3555    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9555    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  2  0  0  0  0
  3 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 18 21  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
 31 34  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <Mol_ID> (170)
177

>  <Formula> (170)
C22H32Cl4N10

>  <MolWeight> (170)
578.36848

>  <Cat> (170)
S3067

>  <Name> (170)
Chlorhexidine HCl

>  <Synonyms> (170)
N/A

>  <Target> (170)
Antifection

>  <Form> (170)
Dihydrochlorid

>  <CAS> (170)
3697-42-5

>  <URL> (170)
http://www.selleckchem.com/products/chlorhexidine-hcl.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/03272413172D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 O   0  5  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
    2.2400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (171)
178

>  <Formula> (171)
CNa3O5P

>  <MolWeight> (171)
191.950771

>  <Cat> (171)
S3076

>  <Name> (171)
Foscarnet Sodium

>  <Synonyms> (171)
N/A

>  <Target> (171)
Reverse Transcriptase

>  <Form> (171)
Sodium

>  <CAS> (171)
63585-09-1
63585-09-1

>  <URL> (171)
http://www.selleckchem.com/products/foscarnet-sodium.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/03272413172D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    5.6165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2179    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    6.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    8.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    8.4218    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  1  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (172)
179

>  <Formula> (172)
C22H19ClO3

>  <MolWeight> (172)
366.83746

>  <Cat> (172)
S3079

>  <Name> (172)
Atovaquone (Atavaquone)

>  <Synonyms> (172)
N/A

>  <Target> (172)
Antifection

>  <Form> (172)
Free Base

>  <CAS> (172)
95233-18-4

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

$$$$
Camostat mesilate.cdx
csChFnd80/03272413172D

 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7770    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    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  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
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 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  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (173)
181

>  <Formula> (173)
C21H26N4O8S

>  <MolWeight> (173)
494.51814

>  <Cat> (173)
S2874

>  <Name> (173)
Camostat Mesilate (FOY-305)

>  <Synonyms> (173)
N/A

>  <Target> (173)
HCV Protease

>  <Form> (173)
Mesilate

>  <CAS> (173)
59721-29-8

>  <URL> (173)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Guanosine.cdx
csChFnd80/03272413172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6199    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.8755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    2.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3397    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692    2.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    6.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    3.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0358    6.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    7.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    2.4419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0761    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2954    0.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (174)
182

>  <Formula> (174)
C10H13N5O5

>  <MolWeight> (174)
283.24072

>  <Cat> (174)
S2439

>  <Name> (174)
Guanosine

>  <Synonyms> (174)
N/A

>  <Target> (174)
Others

>  <Form> (174)
Free base

>  <CAS> (174)
118-00-3

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

$$$$
Betulinic acid.cdx
csChFnd80/03272413172D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (175)
183

>  <Formula> (175)
C30H48O3

>  <MolWeight> (175)
456.70032

>  <Cat> (175)
S3603

>  <Name> (175)
Betulinic acid

>  <Target> (175)
N/A

>  <Form> (175)
Free Base

>  <CAS> (175)
472-15-1

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

$$$$
Salubrinal.cdx
csChFnd80/03272413172D

 30 32  0  0  0  0  0  0  0  0999 V2000
   14.5329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5329    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1080    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5329    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6805    2.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    4.2061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    2.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2550    2.1057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    4.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    4.9061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.9061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    5.6061    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  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  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
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
>  <Mol_ID> (176)
186

>  <Formula> (176)
C21H17Cl3N4OS

>  <MolWeight> (176)
479.80988

>  <Cat> (176)
S2923

>  <Name> (176)
Salubrinal

>  <Synonyms> (176)
N/A

>  <Target> (176)
PERK

>  <Form> (176)
Free Base

>  <CAS> (176)
137975-06-5

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

$$$$
TDZD-8.cdx
csChFnd80/03272413172D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.0923    0.6457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    4.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.9291    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
  2  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
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (177)
187

>  <Formula> (177)
C10H10N2O2S

>  <MolWeight> (177)
222.2636

>  <Cat> (177)
S2926

>  <Name> (177)
TDZD-8

>  <Synonyms> (177)
N/A

>  <Target> (177)
GSK-3

>  <Form> (177)
Free Base

>  <CAS> (177)
327036-89-5 

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

$$$$
PROFENAL (suprofen).cdx
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.6322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4735    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.0621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  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
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
M  END
>  <Mol_ID> (178)
188

>  <Formula> (178)
C14H12O3S

>  <MolWeight> (178)
260.30828

>  <Cat> (178)
S1761

>  <Name> (178)
Suprofen (Profenal)

>  <Synonyms> (178)
Profenal, Topalgic, Suprol

>  <Target> (178)
COX

>  <Form> (178)
Free Base

>  <CAS> (178)
40828-46-4

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

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/03272413172D

 60 62  0  0  0  0  0  0  0  0999 V2000
    3.6459   10.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   11.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   11.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    8.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4333    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    8.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955   10.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   11.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121   12.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   13.3195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955   14.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   12.6195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664   13.3219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8479   12.6163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355   13.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   13.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664   14.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8742    9.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9743    7.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764   14.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9288    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.3049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    3.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    3.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502    1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   12.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.0976    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
  4  5  1  0  0  0  0
  4  6  1  1  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 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 17 18  1  6  0  0  0
  5 19  1  6  0  0  0
  7 20  1  6  0  0  0
  8 21  1  6  0  0  0
 11 22  1  6  0  0  0
 12 23  2  0  0  0  0
 15 24  1  1  0  0  0
 16 25  1  1  0  0  0
  9 26  1  1  0  0  0
  9 27  1  6  0  0  0
 16 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 29 21  1  6  0  0  0
 33 35  1  6  0  0  0
 31 36  1  6  0  0  0
 30 37  1  1  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 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 47  1  0  0  0  0
 51 19  1  1  0  0  0
 48 53  1  1  0  0  0
 49 54  1  1  0  0  0
 49 55  1  6  0  0  0
 54 56  1  0  0  0  0
 47 57  1  6  0  0  0
 18 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
>  <Mol_ID> (179)
189

>  <Formula> (179)
C43H75NO16

>  <MolWeight> (179)
862.0527

>  <Cat> (179)
S4060

>  <Name> (179)
Erythromycin Ethylsuccinate

>  <Synonyms> (179)
N/A

>  <Target> (179)
Antifection

>  <Form> (179)
Free Base

>  <CAS> (179)
1264-62-6

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

$$$$
Rimantadine.cdx
csChFnd80/03272413172D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.9751    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    3.5146    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
    1.3523    0.3623    0.0000 C   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
    1.3523    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    4.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3957    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (180)
190

>  <Formula> (180)
C12H21N

>  <MolWeight> (180)
179.30184

>  <Cat> (180)
S1964

>  <Name> (180)
Rimantadine (Flumadine)

>  <Synonyms> (180)
N/A

>  <Target> (180)
Antifection

>  <Form> (180)
Free Base

>  <CAS> (180)
13392-28-4

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

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/03272413172D

 19 19  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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    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
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.2576    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
  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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (181)
191

>  <Formula> (181)
C14H21Br2ClN2

>  <MolWeight> (181)
412.59094

>  <Cat> (181)
S2060

>  <Name> (181)
Bromhexine HCl

>  <Synonyms> (181)
N/A

>  <Target> (181)
Others

>  <Form> (181)
HCl

>  <CAS> (181)
611-75-6

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

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/03272413172D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   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
    7.2578    4.1951    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
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  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  2  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
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (182)
192

>  <Formula> (182)
C24H36O5

>  <MolWeight> (182)
404.53964

>  <Cat> (182)
S2061

>  <Name> (182)
Lovastatin (Mevacor)

>  <Synonyms> (182)
N/A

>  <Target> (182)
HMG-CoA Reductase

>  <Form> (182)
Free Base

>  <CAS> (182)
75330-75-5

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

$$$$
Mecarbinate.cdx
csChFnd80/03272413172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    6.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    0.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    1.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 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
M  END
>  <Mol_ID> (183)
193

>  <Formula> (183)
C13H15NO3

>  <MolWeight> (183)
233.2631

>  <Cat> (183)
S2074

>  <Name> (183)
Mecarbinate

>  <Synonyms> (183)
N/A

>  <Target> (183)
Others

>  <Form> (183)
Free Base

>  <CAS> (183)
15574-49-9

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

$$$$
Moexipril hydrochloride.cdx
csChFnd80/03272413172D

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    7.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    8.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0748    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    9.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039   10.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2915    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5039    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3580    7.4317    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
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 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
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 24 33  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (184)
194

>  <Formula> (184)
C27H35ClN2O7

>  <MolWeight> (184)
535.029

>  <Cat> (184)
S2079

>  <Name> (184)
Moexipril HCl

>  <Synonyms> (184)
N/A

>  <Target> (184)
RAAS

>  <Form> (184)
Hydrochloride

>  <CAS> (184)
82586-52-5

>  <URL> (184)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

$$$$
LORELCO (probucol).cdx
csChFnd80/03272413172D

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9617    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    4.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    4.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    6.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    6.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    7.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    7.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240    2.6006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880    4.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1780    3.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8156    2.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4633    2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4734    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8357    4.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8021    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1497    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4410    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7921    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5256    4.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5491    6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8967    6.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5626    7.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9114    7.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258    2.6735    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0205    4.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004    4.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 19 28  1  0  0  0  0
 18 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
 22 33  1  0  0  0  0
 33 17  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <Mol_ID> (185)
195

>  <Formula> (185)
C31H48O2S2

>  <MolWeight> (185)
516.84162

>  <Cat> (185)
S2119

>  <Name> (185)
Probucol

>  <Synonyms> (185)
N/A

>  <Target> (185)
Others

>  <Form> (185)
Free Base

>  <CAS> (185)
23288-49-5

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

$$$$
Arbidol hydrochloride.cdx
csChFnd80/03272413172D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7441    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    6.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    6.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4933    7.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8933    7.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    7.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    2.9292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0826    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    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
  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
  2 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  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
 17 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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
M  END
>  <Mol_ID> (186)
196

>  <Formula> (186)
C22H26BrClN2O3S

>  <MolWeight> (186)
513.87544

>  <Cat> (186)
S2120

>  <Name> (186)
Arbidol HCl

>  <Synonyms> (186)
N/A

>  <Target> (186)
Antifection

>  <Form> (186)
Hydrochloride

>  <CAS> (186)
131707-23-8

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

$$$$
Clevudine.cdx
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   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
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  6  0  0  0
 13 16  1  1  0  0  0
 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (187)
197

>  <Formula> (187)
C10H13FN2O5

>  <MolWeight> (187)
260.2190232

>  <Cat> (187)
S3001

>  <Name> (187)
Clevudine (Levovir)

>  <Synonyms> (187)
N/A

>  <Target> (187)
Others

>  <Form> (187)
Free Base

>  <CAS> (187)
163252-36-6

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

$$$$
aspirin.cdx
csChFnd80/03272413172D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (188)
198

>  <Formula> (188)
C9H8O4

>  <MolWeight> (188)
180.15742

>  <Cat> (188)
S3017

>  <Name> (188)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (188)
N/A

>  <Target> (188)
COX

>  <Form> (188)
Free Base

>  <CAS> (188)
50-78-2

>  <URL> (188)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/03272413172D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   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
    6.0538    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 O   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
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    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
    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
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  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  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  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 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (189)
199

>  <Formula> (189)
C25H35N3O6S

>  <MolWeight> (189)
505.6269

>  <Cat> (189)
S1639

>  <Name> (189)
Amprenavir (Agenerase)

>  <Synonyms> (189)
Agenerase

>  <Target> (189)
HIV Protease

>  <Form> (189)
Free Base

>  <CAS> (189)
161814-49-9

>  <URL> (189)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/03272413172D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    4.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4859    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3088    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0230    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6606    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    7.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928    4.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6052    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  1  9  1  1  0  0  0
  2 10  1  1  0  0  0
  3 11  1  1  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  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
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  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
 34 42  2  0  0  0  0
 34 43  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (190)
200

>  <Formula> (190)
C29H43N3O8S

>  <MolWeight> (190)
593.73202

>  <Cat> (190)
S1620

>  <Name> (190)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (190)
Prezista, TMC114

>  <Target> (190)
HIV Protease

>  <Form> (190)
Ethanolate

>  <CAS> (190)
635728-49-3

>  <URL> (190)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
GNF-2.cdx
csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5854    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3830    6.0538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4748    5.5389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912    4.1438    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
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (191)
201

>  <Formula> (191)
C18H13F3N4O2

>  <MolWeight> (191)
374.3166296

>  <Cat> (191)
S2899

>  <Name> (191)
GNF-2

>  <Synonyms> (191)
N/A

>  <Target> (191)
Bcr-Abl

>  <Form> (191)
Free Base

>  <CAS> (191)
778270-11-4

>  <URL> (191)
http://www.selleckchem.com/products/gnf-2.html

$$$$
N6-methyladenosine.cdx
csChFnd80/03272413172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9980    2.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7190    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    3.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3568    5.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    2.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6814    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2980    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (192)
202

>  <Formula> (192)
C11H15N5O4

>  <MolWeight> (192)
281.2679

>  <Cat> (192)
S3190

>  <Name> (192)
N6-methyladenosine (m6A)

>  <Synonyms> (192)
NSC-29409

>  <Target> (192)
Others

>  <Form> (192)
Free Base

>  <CAS> (192)
1867-73-8

>  <URL> (192)
http://www.selleckchem.com/products/n6-methyladenosine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/03272413172D

 54 58  0  0  0  0  0  0  0  0999 V2000
    3.4707    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7243    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9325    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.7217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1407    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3490    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5572    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7654    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9736    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1819    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3901    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1819    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5983    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8065    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9529    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3223    2.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0223    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0855    4.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7654    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5572    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5572    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3447    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1323    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1323    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3447    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1407    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243   11.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118    9.0854    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
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  1  1  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
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  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 28  1  0  0  0  0
 22 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 19 40  1  6  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 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
  8 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 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
M  END
>  <Mol_ID> (193)
203

>  <Formula> (193)
C40H53N7O5S2

>  <MolWeight> (193)
776.02272

>  <Cat> (193)
S2900

>  <Name> (193)
Cobicistat (GS-9350)

>  <Synonyms> (193)
N/A

>  <Target> (193)
P450 (e.g. CYP17)

>  <Form> (193)
Free Base

>  <CAS> (193)
1004316-88-4

>  <URL> (193)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/03272413172D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (194)
204

>  <Formula> (194)
C13H19NO4S

>  <MolWeight> (194)
285.35926

>  <Cat> (194)
S4022

>  <Name> (194)
Probenecid (Benemid) 

>  <Synonyms> (194)
Probalan

>  <Target> (194)
TRPV

>  <Form> (194)
Free Base

>  <CAS> (194)
57-66-9

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

$$$$
sennoside A.cdx
csChFnd80/03272413172D

 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> (195)
205

>  <Formula> (195)
C42H38O20

>  <MolWeight> (195)
862.73912

>  <Cat> (195)
S4033

>  <Name> (195)
Sennoside A

>  <Synonyms> (195)
N/A

>  <Target> (195)
Others

>  <Form> (195)
Free Base

>  <CAS> (195)
81-27-6

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

$$$$
sertraline hydrochloride.cdx
csChFnd80/03272413172D

 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> (196)
206

>  <Formula> (196)
C17H18Cl3N

>  <MolWeight> (196)
342.69052

>  <Cat> (196)
S4053

>  <Name> (196)
Sertraline HCl

>  <Synonyms> (196)
N/A

>  <Target> (196)
5-HT Receptor

>  <Form> (196)
HCl

>  <CAS> (196)
79559-97-0

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

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/03272413172D

 26 26  0  0  0  0  0  0  0  0999 V2000
   11.7965    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    2.3905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5841    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    3.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    2.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    4.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    4.4905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3717    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    6.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    5.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344    4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    5.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2430    4.6211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9368    5.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    4.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    3.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    1.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    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
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 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 19  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (197)
207

>  <Formula> (197)
C14H25ClN6O5

>  <MolWeight> (197)
392.8385

>  <Cat> (197)
S4050

>  <Name> (197)
Valganciclovir Hydrochloride

>  <Synonyms> (197)
N/A

>  <Target> (197)
Antifection

>  <Form> (197)
Hydrochloride

>  <CAS> (197)
175865-59-5

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

$$$$
Azithromycin dihydrate.cdx
csChFnd80/03272413172D

 54 54  0  0  0  0  0  0  0  0999 V2000
   13.1061    7.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1693    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    6.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4904    6.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2114    6.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6924   11.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3924   10.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5387    9.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5598   12.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8301    9.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9883   10.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   11.9273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8210   12.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   13.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7328   12.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   11.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   10.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    8.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479   12.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382   10.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9311    9.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    5.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7540   10.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120    4.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    5.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   14.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    3.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7396    2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295    1.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0818    1.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4442    2.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4542    3.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965    3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    7.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.0911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    9.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9765   10.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0497    8.1181    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  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
 12 11  1  0  0  0  0
  9 16  1  6  0  0  0
  6 17  1  1  0  0  0
  7 18  1  6  0  0  0
  3 19  1  6  0  0  0
 11 20  1  6  0  0  0
 11 21  1  1  0  0  0
 13 22  1  1  0  0  0
  7 23  1  1  0  0  0
  8 24  1  1  0  0  0
  2 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  1  0  0  0
  5 28  1  0  0  0  0
 15 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 30  1  0  0  0  0
 30 27  1  6  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  6  0  0  0
 39 40  1  0  0  0  0
 10 41  1  1  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 42  1  0  0  0  0
 42 41  1  1  0  0  0
 46 48  1  1  0  0  0
 44 49  1  1  0  0  0
 43 50  1  6  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (198)
208

>  <Formula> (198)
C38H76N2O14

>  <MolWeight> (198)
785.01504

>  <Cat> (198)
S4147

>  <Name> (198)
Azithromycin Dihydrate

>  <Synonyms> (198)
N/A

>  <Target> (198)
Antifection

>  <Form> (198)
Free Base

>  <CAS> (198)
117772-70-0

>  <URL> (198)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/03272413172D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    4.1464    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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
M  END
>  <Mol_ID> (199)
209

>  <Formula> (199)
C21H38ClN

>  <MolWeight> (199)
339.98612

>  <Cat> (199)
S4172

>  <Name> (199)
Cetylpyridinium Chloride

>  <Synonyms> (199)
N/A

>  <Target> (199)
Antifection

>  <Form> (199)
Chloride

>  <CAS> (199)
123-03-5

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

$$$$
Clofazimine.cdx
csChFnd80/03272413172D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    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  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 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
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (200)
210

>  <Formula> (200)
C27H22Cl2N4

>  <MolWeight> (200)
473.39638

>  <Cat> (200)
S4107

>  <Name> (200)
Clofazimine

>  <Synonyms> (200)
N/A

>  <Target> (200)
Phospholipase (e.g. PLA)

>  <Form> (200)
Free Base

>  <CAS> (200)
2030-63-9

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

$$$$
Coumarin.cdx
csChFnd80/03272413172D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (201)
211

>  <Formula> (201)
C9H6O2

>  <MolWeight> (201)
146.14274

>  <Cat> (201)
S4170

>  <Name> (201)
Coumarin

>  <Synonyms> (201)
N/A

>  <Target> (201)
PARP

>  <Form> (201)
Free Base

>  <CAS> (201)
91-64-5

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

$$$$
Penciclovir.cdx
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2151    7.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    5.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    7.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    7.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    5.3074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942    6.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    7.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    9.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    3.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003    0.6276    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  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  2  0  0  0  0
  2 11  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (202)
212

>  <Formula> (202)
C10H15N5O3

>  <MolWeight> (202)
253.2578

>  <Cat> (202)
S4184

>  <Name> (202)
Penciclovir

>  <Synonyms> (202)
N/A

>  <Target> (202)
Antifection

>  <Form> (202)
Free Base

>  <CAS> (202)
39809-25-1

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

$$$$
Salicylanilide.cdx
csChFnd80/03272413172D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 N   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
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  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
  9 10  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (203)
213

>  <Formula> (203)
C13H11NO2

>  <MolWeight> (203)
213.23194

>  <Cat> (203)
S4187

>  <Name> (203)
Salicylanilide

>  <Synonyms> (203)
N/A

>  <Target> (203)
Reverse Transcriptase

>  <Form> (203)
Free Base

>  <CAS> (203)
87-17-2

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

$$$$
Aminothiazole.cdx
csChFnd80/03272413172D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   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 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    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  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (204)
214

>  <Formula> (204)
C3H4N2S

>  <MolWeight> (204)
100.14226

>  <Cat> (204)
S4198

>  <Name> (204)
Aminothiazole

>  <Synonyms> (204)
N/A

>  <Target> (204)
Antifection

>  <Form> (204)
Free Base

>  <CAS> (204)
96-50-4

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

$$$$
Cepharanthine.cdx
csChFnd80/03272413172D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2702    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    6.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4784    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    9.1615    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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  1  0  0  0
  7 13  1  6  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  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
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  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
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 33 39  1  1  0  0  0
 38 40  1  0  0  0  0
 34 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 35  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 43  1  0  0  0  0
 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (205)
215

>  <Formula> (205)
C37H38N2O6

>  <MolWeight> (205)
606.70742

>  <Cat> (205)
S4238

>  <Name> (205)
Cepharanthine

>  <Synonyms> (205)
N/A

>  <Target> (205)
TNF-alpha

>  <Form> (205)
Free Base

>  <CAS> (205)
481-49-2

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

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/03272413172D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   15.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   13.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   13.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    5.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7163    4.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    6.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    3.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  2 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
 20 21  1  0  0  0  0
 21 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
M  END
>  <Mol_ID> (206)
216

>  <Formula> (206)
C18H23N3O5

>  <MolWeight> (206)
361.39232

>  <Cat> (206)
S4196

>  <Name> (206)
Ethacridine lactate monohydrate

>  <Synonyms> (206)
N/A

>  <Target> (206)
Antifection

>  <Form> (206)
Lactate

>  <CAS> (206)
6402-23-9

>  <URL> (206)
http://www.selleckchem.com/products/ethacridine-lactate-monohydrate.html

$$$$
ifenprodil tartrate.cdx
csChFnd80/03272413172D

 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> (207)
217

>  <Formula> (207)
C46H60N2O10

>  <MolWeight> (207)
800.976

>  <Cat> (207)
S4091

>  <Name> (207)
Ifenprodil Tartrate

>  <Synonyms> (207)
N/A

>  <Target> (207)
NMDAR

>  <Form> (207)
Tartrate

>  <CAS> (207)
23210-58-4

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

$$$$
fidaxomicin.cdx
csChFnd80/03272413172D

 74 77  0  0  0  0  0  0  0  0999 V2000
    7.2536   16.0806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   14.6806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   16.7806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   16.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158   16.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531   16.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   16.7806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1613   13.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   18.1757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324   18.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489   18.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531   17.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   17.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   17.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   18.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   18.8733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578   20.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   20.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   20.2733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329   18.8733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453   18.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578   21.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   21.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   20.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   17.4733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   16.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   18.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885   15.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013   15.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389   14.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   20.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   20.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   18.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   22.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7364    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7364    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9489    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1613    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1613    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    1.3976    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
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 12 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 13  1  0  0  0  0
 16 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 18 22  1  0  0  0  0
 18 25  1  6  0  0  0
  5 26  1  0  0  0  0
  9 27  1  0  0  0  0
  6 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 31 35  1  0  0  0  0
 36 31  1  0  0  0  0
 32 37  1  6  0  0  0
 29 38  1  6  0  0  0
 34 39  1  1  0  0  0
 33 40  1  1  0  0  0
  4 41  1  1  0  0  0
  3 42  1  0  0  0  0
  1 43  1  6  0  0  0
 43 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 50  1  0  0  0  0
 54 56  1  6  0  0  0
 52 57  1  6  0  0  0
 51 58  1  6  0  0  0
 58 59  1  0  0  0  0
 53 60  1  1  0  0  0
 50 21  1  6  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  2  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 63  1  0  0  0  0
 64 69  1  0  0  0  0
 69 70  1  0  0  0  0
 68 71  1  0  0  0  0
 67 72  1  0  0  0  0
 66 73  1  0  0  0  0
 65 74  1  0  0  0  0
M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (208)
218

>  <Formula> (208)
C52H74Cl2O18

>  <MolWeight> (208)
1058.03916

>  <Cat> (208)
S4227

>  <Name> (208)
Fidaxomicin

>  <Synonyms> (208)
N/A

>  <Target> (208)
DNA/RNA Synthes

>  <Form> (208)
Free Base

>  <CAS> (208)
873857-62-6

>  <URL> (208)
http://www.selleckchem.com/products/fidaxomicin.html

$$$$
Montelukast sodium.cdx
csChFnd80/03272413172D

 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> (209)
219

>  <Formula> (209)
C35H35ClNNaO3S

>  <MolWeight> (209)
608.16507

>  <Cat> (209)
S4211

>  <Name> (209)
Montelukast Sodium

>  <Synonyms> (209)
N/A

>  <Target> (209)
LTR

>  <Form> (209)
Sodium Salt

>  <CAS> (209)
151767-02-1

>  <URL> (209)
http://www.selleckchem.com/products/montelukast-sodium.html

$$$$
Aloe-emodin.cdx
csChFnd80/03272413172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 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    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    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
    6.0622    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    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
 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
  7 16  2  0  0  0  0
 10 17  2  0  0  0  0
  6 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (210)
220

>  <Formula> (210)
C15H10O5

>  <MolWeight> (210)
270.2369

>  <Cat> (210)
S2259

>  <Name> (210)
Aloe-emodin

>  <Synonyms> (210)
N/A

>  <Target> (210)
Antifection

>  <Form> (210)
Free Base

>  <CAS> (210)
481-72-1

>  <URL> (210)
http://www.selleckchem.com/products/Aloe-emodin.html

$$$$
Daidzin.cdx
csChFnd80/03272413172D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    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
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5903    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
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 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
 10 25  2  0  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 16 28  1  1  0  0  0
 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (211)
221

>  <Formula> (211)
C21H20O9

>  <MolWeight> (211)
416.3781

>  <Cat> (211)
S2289

>  <Name> (211)
Daidzin

>  <Synonyms> (211)
N/A

>  <Target> (211)
Others

>  <Form> (211)
Free Base

>  <CAS> (211)
552-66-9

>  <URL> (211)
http://www.selleckchem.com/products/Daidzin.html

$$$$
untitled.cdx
csChFnd80/03272413172D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8425    1.2140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3420    2.4815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4421    3.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.6157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9912    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    3.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908    4.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625    3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6135    4.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991    6.8437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    6.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877    5.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7836    5.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3532    4.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5468    3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1044    1.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5983    6.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    0.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  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
  9 12  2  0  0  0  0
 12 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  9  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 11  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (212)
222

>  <Formula> (212)
C13H16N6O4

>  <MolWeight> (212)
320.30394

>  <Cat> (212)
S1117

>  <Name> (212)
Triciribine

>  <Synonyms> (212)
N/A

>  <Target> (212)
Akt

>  <Form> (212)
Free Base

>  <CAS> (212)
35943-35-2

>  <URL> (212)
http://www.selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/03272413172D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535    4.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0459    0.0139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    6.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4753    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7120    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9359    2.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    7.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1521    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.0467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    8.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878    9.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878   10.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000    8.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000   11.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (213)
223

>  <Formula> (213)
C23H32Cl3N3O

>  <MolWeight> (213)
472.87868

>  <Cat> (213)
S4255

>  <Name> (213)
Quinacrine 2HCl

>  <Synonyms> (213)
N/A

>  <Target> (213)
Phospholipase (e.g. PLA)

>  <Form> (213)
Dihydrochloride

>  <CAS> (213)
25329

>  <URL> (213)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
oxethazaine.cdx
csChFnd80/03272413172D

 34 35  0  0  0  0  0  0  0  0999 V2000
    4.6732    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355    2.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    3.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    4.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808    4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    3.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    4.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    2.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1024    4.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0924    3.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4648    6.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171    6.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1794    7.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4346    3.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8070    5.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7869    3.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    4.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7769    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9338    4.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1292    2.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1191    1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4714    2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8338    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8438    4.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4915    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (214)
224

>  <Formula> (214)
C28H41N3O3

>  <MolWeight> (214)
467.64344

>  <Cat> (214)
S4343

>  <Name> (214)
oxethazaine

>  <Synonyms> (214)
Oxethacaine

>  <Target> (214)
Others

>  <Form> (214)
Free Base

>  <CAS> (214)
126-27-2

>  <URL> (214)
http://www.selleckchem.com/products/oxethazaine.html

$$$$
Emtricitabine.cdx
csChFnd80/03272413172D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 N   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
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  6  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (215)
225

>  <Formula> (215)
C8H10FN3O3S

>  <MolWeight> (215)
247.2467032

>  <Cat> (215)
S1704

>  <Name> (215)
Emtricitabine

>  <Synonyms> (215)
Atripla

>  <Target> (215)
Reverse Transcriptase

>  <Form> (215)
Free Base

>  <CAS> (215)
143491-57-0

>  <URL> (215)
http://www.selleckchem.com/products/Emtricitabine.html

$$$$
Idoxuridine.cdx
csChFnd80/03272413172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.6951    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    7.4758    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    3.2831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7749    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6075    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0402    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    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  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
  6  8  2  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 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 10  3  1  1  0  0  0
M  END
>  <Mol_ID> (216)
226

>  <Formula> (216)
C9H11IN2O5

>  <MolWeight> (216)
354.09851

>  <Cat> (216)
S1883

>  <Name> (216)
Idoxuridin

>  <Synonyms> (216)
N/A

>  <Target> (216)
Antifection

>  <Form> (216)
Free Base

>  <CAS> (216)
54-42-2

>  <URL> (216)
http://www.selleckchem.com/products/idoxuridine.html

$$$$
Rifampin.cdx
csChFnd80/03272413172D

 59 63  0  0  0  0  0  0  0  0999 V2000
    7.2620    5.5927    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
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1521    6.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827    7.8085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1904    7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5303    1.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7406    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7406    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4273    3.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9488    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1571    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1571    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3087    9.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2568    8.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5303    0.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727    6.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965    3.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5841    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1017    5.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 14  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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 12  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  2  0  0  0  0
  6 34  1  0  0  0  0
  3 35  1  0  0  0  0
  7 36  1  0  0  0  0
  1 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 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
 42 45  1  0  0  0  0
 27 46  1  1  0  0  0
 21 47  1  1  0  0  0
 20 48  1  6  0  0  0
 22 49  1  6  0  0  0
 25 50  1  6  0  0  0
 26 51  1  6  0  0  0
 28 55  1  6  0  0  0
 55 56  1  0  0  0  0
 16 57  1  0  0  0  0
 15 58  2  0  0  0  0
  8 59  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (217)
227

>  <Formula> (217)
C43H58N4O12

>  <MolWeight> (217)
822.94022

>  <Cat> (217)
S1764

>  <Name> (217)
Rifampin

>  <Synonyms> (217)
Rifampicin

>  <Target> (217)
DNA/RNA Synthesis

>  <Form> (217)
Free Base

>  <CAS> (217)
13292-46-1

>  <URL> (217)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/03272413172D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.9195    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2263    3.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6202    3.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1749    4.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1238    5.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6341    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    4.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    5.0373    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.1025    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6939    3.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547    6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    2.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639    2.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648    5.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5171    5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5071    6.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1447    7.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    7.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347    8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202    1.8674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  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
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 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
  2 25  1  6  0  0  0
  4 26  1  1  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  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (218)
228

>  <Formula> (218)
C22H29FN3O9P

>  <MolWeight> (218)
529.4525242

>  <Cat> (218)
S2794

>  <Name> (218)
Sofosbuvir(PSI-7977)

>  <Synonyms> (218)
N/A

>  <Target> (218)
DNA/RNA Synthesis

>  <Form> (218)
Free Base

>  <CAS> (218)
1190307-88-0

>  <URL> (218)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/03272413172D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1097    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1097    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4411    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    3.9253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7782    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    6.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    6.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    7.4229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4411    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    9.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    8.1205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6847    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    3.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5260    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7343    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7343    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9425    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9425    1.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1549    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3674    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3674    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1549    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5260    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5260    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1012    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1012    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  9 10  2  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
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 21  1  0  0  0  0
 12 11  1  6  0  0  0
  5  9  1  1  0  0  0
  1 24  1  1  0  0  0
  2 25  1  1  0  0  0
  4 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 33 43  1  6  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 43  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
>  <Mol_ID> (219)
229

>  <Formula> (219)
C36H53N7O6

>  <MolWeight> (219)
679.84932

>  <Cat> (219)
S1538

>  <Name> (219)
Telaprevir (VX-950)

>  <Synonyms> (219)
LY-570310, MP-424

>  <Target> (219)
HCV Protease

>  <Form> (219)
Free Base

>  <CAS> (219)
402957-28-2

>  <URL> (219)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/03272413172D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    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
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    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
    6.0622    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  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
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 S   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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 H   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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0462    7.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    8.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711    7.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    9.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    7.0633    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  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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
 25 36  2  0  0  0  0
 24 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 24  1  0  0  0  0
 11 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (220)
230

>  <Formula> (220)
C33H49N3O7S2

>  <MolWeight> (220)
663.88806

>  <Cat> (220)
S4282

>  <Name> (220)
Nelfinavir Mesylate

>  <Synonyms> (220)
N/A

>  <Target> (220)
HIV Protease

>  <Form> (220)
Mesylate

>  <CAS> (220)
159989-65-8

>  <URL> (220)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
MetoclopraMide HCl.cdx
csChFnd80/03272413172D

 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> (221)
231

>  <Formula> (221)
C14H23Cl2N3O2

>  <MolWeight> (221)
336.25732

>  <Cat> (221)
S4289

>  <Name> (221)
MetoclopraMide HCl

>  <Synonyms> (221)
N/A

>  <Target> (221)
Dopamine Receptor

>  <Form> (221)
Hydrochloride

>  <CAS> (221)
7232-21-5

>  <URL> (221)
http://www.selleckchem.com/products/metoclopramide-hcl.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/03272413172D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    7.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    9.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    8.9747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   10.4421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    6.3798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    8.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809    8.2578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    3.4405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5484    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    2.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0076    1.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    3.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (222)
232

>  <Formula> (222)
C17H17ClF6N2O

>  <MolWeight> (222)
414.7730992

>  <Cat> (222)
S4420

>  <Name> (222)
Mefloquine HCl

>  <Synonyms> (222)
N/A

>  <Target> (222)
Antifection

>  <Form> (222)
Hydrochloride

>  <CAS> (222)
51773-92-3

>  <URL> (222)
http://www.selleckchem.com/products/mefloquine-hcl.html

$$$$
Bepotastine besilate.cdx
csChFnd80/03272413172D

 37 39  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.6804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.2804    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  1 10  1  0  0  0  0
 14 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
  4 13  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
M  END
>  <Mol_ID> (223)
233

>  <Formula> (223)
C27H31ClN2O6S

>  <MolWeight> (223)
547.06284

>  <Cat> (223)
S3037

>  <Name> (223)
Bepotastine Besilate

>  <Synonyms> (223)
N/A

>  <Target> (223)
Histamine Receptor

>  <Form> (223)
Besilate salt

>  <CAS> (223)
190786-44-8

>  <URL> (223)
http://www.selleckchem.com/products/bepotastine-besilate.html

$$$$
Daptomycin.cdx
csChFnd80/03272413172D

115118  0  0  0  0  0  0  0  0999 V2000
   24.1081   12.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1081   10.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5414   12.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3248   13.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9748   10.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9748   12.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7581   13.0756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.4081   10.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4081   12.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.1914   13.0756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8414   12.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6247   13.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3248   14.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6247   14.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7581   14.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5457   15.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5457   16.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3332   17.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4147    9.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5367    8.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0991   10.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775   10.5341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0033   11.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775   12.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.6101   14.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4033   11.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775    9.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.1775    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3942    7.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3942    8.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9651    8.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7526    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5402    8.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8747   10.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6066    9.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9651    4.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7526    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5360    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3235    4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1111    4.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.8987    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    4.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4738    4.9122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.3899    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7526    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5360    7.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5360    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1111    2.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.3235    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8987    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3235    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5360    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1111    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8987    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4738    6.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    7.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    7.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    8.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0447    9.1244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4738    9.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447   10.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8811   11.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    8.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    9.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    8.4244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6198   10.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    9.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    8.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    8.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.4293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    7.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    6.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    7.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    7.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   11.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3311   10.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7913   12.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0485   11.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6144   12.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2095   12.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7753   11.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2694   13.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8953   13.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611   12.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   11.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0489    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4738    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0489    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    0.0024    0.0000 N   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  1  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12  9  1  0  0  0  0
  4 13  2  0  0  0  0
 12 14  2  0  0  0  0
  7 15  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
  8 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 11  1  0  0  0  0
 24 25  1  6  0  0  0
 23 26  2  0  0  0  0
 22 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 27 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 35  2  0  0  0  0
 28 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
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 45  2  0  0  0  0
 38 46  1  1  0  0  0
 46 47  1  0  0  0  0
 39 48  2  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 42 55  2  0  0  0  0
 44 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  1  0  0  0
 60 62  1  0  0  0  0
 62  2  1  0  0  0  0
 62 63  2  0  0  0  0
 60 64  1  6  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 66 68  1  6  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  6  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 66 75  1  0  0  0  0
 75 76  1  0  0  0  0
 69 79  2  0  0  0  0
 72 80  2  0  0  0  0
 73 81  1  1  0  0  0
 70 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  2  0  0  0  0
 74 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 90 86  1  0  0  0  0
 89 91  1  0  0  0  0
 91 92  2  0  0  0  0
 92 93  1  0  0  0  0
 93 94  2  0  0  0  0
 94 90  1  0  0  0  0
 81 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
 95105  2  0  0  0  0
 44106  1  1  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
107109  2  0  0  0  0
108110  2  0  0  0  0
110111  1  0  0  0  0
111112  2  0  0  0  0
112113  1  0  0  0  0
113114  2  0  0  0  0
114108  1  0  0  0  0
114115  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 76 77  2  0  0  0  0
 76 78  1  0  0  0  0
M  END
>  <Mol_ID> (224)
234

>  <Formula> (224)
C72H101N17O26

>  <MolWeight> (224)
1620.67064

>  <Cat> (224)
S1373

>  <Name> (224)
Daptomycin

>  <Synonyms> (224)
LY146032

>  <Target> (224)
Others

>  <Form> (224)
Free Base

>  <CAS> (224)
103060-53-3

>  <URL> (224)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/03272413172D

 67 68  0  0  0  0  0  0  0  0999 V2000
    2.6124    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4706    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1079    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3204    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3204    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1039    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1039    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6706    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6706    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0997    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6748    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2457    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2457    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0333    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6084    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3960    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1835    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.3960    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3163    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3163    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.5288    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3163    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9163    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7163    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2415    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2415    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8124    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9160    7.7341    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 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
 22 26  2  0  0  0  0
 20 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 20  1  0  0  0  0
 29 32  1  0  0  0  0
 15 33  1  1  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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 37 53  1  0  0  0  0
 35 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 55 59  2  0  0  0  0
 53 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 53  1  0  0  0  0
 62 65  1  0  0  0  0
 48 66  1  6  0  0  0
M  END
>  <Mol_ID> (225)
235

>  <Formula> (225)
C44H54CaF2N6O12S2

>  <MolWeight> (225)
1001.1373664

>  <Cat> (225)
S2169

>  <Name> (225)
Rosuvastatin Calcium

>  <Synonyms> (225)
ZD4522

>  <Target> (225)
HMG-CoA Reductase

>  <Form> (225)
Calcium salt

>  <CAS> (225)
147098-20-2

>  <URL> (225)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/03272413172D

 29 32  0  0  0  0  0  0  0  0999 V2000
    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 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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   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
    6.0580    3.4951    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
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 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 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (226)
236

>  <Formula> (226)
C21H20ClNO5

>  <MolWeight> (226)
401.8402

>  <Cat> (226)
S1230

>  <Name> (226)
Flavopiridol (Alvocidib)

>  <Synonyms> (226)
NSC 649890 HCl,HMR-1275

>  <Target> (226)
CDK

>  <Form> (226)
Free Base

>  <CAS> (226)
146426-40-6

>  <URL> (226)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/03272413172D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (227)
237

>  <Formula> (227)
C32H37NO8

>  <MolWeight> (227)
563.63808

>  <Cat> (227)
S1238

>  <Name> (227)
Tamoxifen

>  <Synonyms> (227)
10540-29-1

>  <Target> (227)
Estrogen/progestogen Receptor

>  <Form> (227)
Free Base

>  <CAS> (227)
ICI 46474

>  <URL> (227)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Chloroxylenol.cdx
csChFnd80/03272413172D

 10 10  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 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
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (228)
238

>  <Formula> (228)
C8H9ClO

>  <MolWeight> (228)
156.60946

>  <Cat> (228)
S4518

>  <Name> (228)
Chloroxylenol

>  <Synonyms> (228)
N/A

>  <Target> (228)
Antifection

>  <Form> (228)
Free Base

>  <CAS> (228)
88-04-0

>  <URL> (228)
http://www.selleckchem.com/products/chloroxylenol.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/03272413172D

 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> (229)
239

>  <Formula> (229)
C20H19NO4

>  <MolWeight> (229)
337.36916

>  <Cat> (229)
S2857

>  <Name> (229)
(-)-MK 801 maleate

>  <Synonyms> (229)
C13737

>  <Target> (229)
GluR

>  <Form> (229)
maleate

>  <CAS> (229)
121917-57-5

>  <URL> (229)
http://www.selleckchem.com/products/--mk-801-maleate.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/03272413172D

 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> (230)
240

>  <Formula> (230)
C20H19NO4

>  <MolWeight> (230)
337.36916

>  <Cat> (230)
S2876

>  <Name> (230)
(+)-MK 801 maleate

>  <Synonyms> (230)
N/A

>  <Target> (230)
GluR

>  <Form> (230)
maleate

>  <CAS> (230)
77086-22-7

>  <URL> (230)
http://www.selleckchem.com/products/mk-801-maleate.html

$$$$
Bithionol.cdx
csChFnd80/03272413172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (231)
241

>  <Formula> (231)
C12H6Cl4O2S

>  <MolWeight> (231)
356.05184

>  <Cat> (231)
S4552

>  <Name> (231)
Bithionol

>  <Synonyms> (231)
Actamer

>  <Target> (231)
cAMP

>  <Form> (231)
Free Base

>  <CAS> (231)
97-18-7

>  <URL> (231)
http://www.selleckchem.com/products/bithionol.html

$$$$
Danthron.cdx
csChFnd80/03272413172D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (232)
242

>  <Formula> (232)
C14H8O4

>  <MolWeight> (232)
240.21092

>  <Cat> (232)
S4561

>  <Name> (232)
Danthron

>  <Synonyms> (232)
chrysazin, Antrapurol

>  <Target> (232)
Others

>  <Form> (232)
Free Base

>  <CAS> (232)
117-10-2

>  <URL> (232)
http://www.selleckchem.com/products/danthron.html

$$$$
Salicylic acid.cdx
csChFnd80/03272413172D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (233)
243

>  <Formula> (233)
C7H6O3

>  <MolWeight> (233)
138.12074

>  <Cat> (233)
S4539

>  <Name> (233)
Salicylic acid

>  <Synonyms> (233)
2-Hydroxybenzoic acid

>  <Target> (233)
COX

>  <Form> (233)
Free Base

>  <CAS> (233)
69-72-7

>  <URL> (233)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/03272413172D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (234)
244

>  <Formula> (234)
C10H16O

>  <MolWeight> (234)
152.23344

>  <Cat> (234)
S4516

>  <Name> (234)
(+)-Camphor

>  <Synonyms> (234)
N/A

>  <Target> (234)
TRPV

>  <Form> (234)
Free Base

>  <CAS> (234)
464-49-3

>  <URL> (234)
http://www.selleckchem.com/products/camphor.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/03272413172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 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
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (235)
245

>  <Formula> (235)
C16H13N3O3

>  <MolWeight> (235)
295.29272

>  <Cat> (235)
S4610

>  <Name> (235)
Mebendazole

>  <Synonyms> (235)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (235)
Antifection

>  <Form> (235)
Free Base

>  <CAS> (235)
31431-39-7

>  <URL> (235)
http://www.selleckchem.com/products/mebendazole.html

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/03272413172D

 29 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669    0.0281    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (236)
246

>  <Formula> (236)
C20H37NaO7S

>  <MolWeight> (236)
444.55835

>  <Cat> (236)
S4588

>  <Name> (236)
Docusate Sodium

>  <Synonyms> (236)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (236)
Opioid Receptor

>  <Form> (236)
sodium salt

>  <CAS> (236)
577-11-7

>  <URL> (236)
http://www.selleckchem.com/products/docusate-sodium.html

$$$$

csChFnd80/03272413172D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  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
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (237)
247

>  <Formula> (237)
C20H29N2NaO11S

>  <MolWeight> (237)
528.50583

>  <Cat> (237)
S4666

>  <Name> (237)
Sivelestat sodium tetrahydrate

>  <Synonyms> (237)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (237)
Serine Protease

>  <Form> (237)
Sodium salt tetrahydrate

>  <CAS> (237)
201677-61-4

>  <URL> (237)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/03272413172D

 43 48  0  0  0  0  0  0  0  0999 V2000
    8.8953    4.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4669    4.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5254    3.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9594    5.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    6.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    2.7363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2092    4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669    5.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    3.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1899    4.6496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0539    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961    7.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9131    4.2180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4677    5.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915    7.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    2.8506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0785    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    5.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866    4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5994    6.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    8.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.1163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8586    4.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8674    7.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    9.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    4.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9980    6.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    7.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    0.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    1.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2254    4.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 40  1  6  0  0  0
  7 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  1  0  0  0
 25 30  1  0  0  0  0
 26 33  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 18 41  1  6  0  0  0
 14 42  1  1  0  0  0
  3 43  1  1  0  0  0
M  END
>  <Mol_ID> (238)
248

>  <Formula> (238)
C32H44O7

>  <MolWeight> (238)
540.68756

>  <Cat> (238)
S4646

>  <Name> (238)
Ciclesonide

>  <Synonyms> (238)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (238)
Others

>  <Form> (238)
Free Base

>  <CAS> (238)
126544-47-6

>  <URL> (238)
http://www.selleckchem.com/products/ciclesonide.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    2.6238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    2.4512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221    4.4236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (239)
249

>  <Formula> (239)
C14H9ClF3NO2

>  <MolWeight> (239)
315.6749696

>  <Cat> (239)
S4685

>  <Name> (239)
Efavirenz

>  <Synonyms> (239)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (239)
Reverse Transcriptase

>  <Form> (239)
Free Base

>  <CAS> (239)
154598-52-4

>  <URL> (239)
http://www.selleckchem.com/products/efavirenz.html

$$$$
Atazanavir.cdx
csChFnd80/03272413172D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7073    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
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 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
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (240)
250

>  <Formula> (240)
C38H52N6O7

>  <MolWeight> (240)
704.85548

>  <Cat> (240)
S4662

>  <Name> (240)
Atazanavir

>  <Synonyms> (240)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (240)
HIV Protease

>  <Form> (240)
Free Base

>  <CAS> (240)
198904-31-3

>  <URL> (240)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/03272413172D

 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> (241)
251

>  <Formula> (241)
C18H37NO2

>  <MolWeight> (241)
299.49188

>  <Cat> (241)
S4708

>  <Name> (241)
Palmitoylethanolamide

>  <Synonyms> (241)
Palmidrol|N-palmitoylethanolamine

>  <Target> (241)
PPAR

>  <Form> (241)
Free Base

>  <CAS> (241)
544-31-0

>  <URL> (241)
http://www.selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/03272413172D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  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
    4.2000    2.4249    0.0000 C   0  0  3  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
    1.4000    0.0000    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
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (242)
252

>  <Formula> (242)
C6H12O5

>  <MolWeight> (242)
164.15648

>  <Cat> (242)
S4701

>  <Name> (242)
2-Deoxy-D-glucose

>  <Synonyms> (242)
2-deoxyglucose, NSC 15193

>  <Target> (242)
Others

>  <Form> (242)
Free Base

>  <CAS> (242)
154-17-6

>  <URL> (242)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    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    5.6000    0.0000 C   0  0  1  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    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    6.3000    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
    8.4870    1.4000    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
    3.6373    5.6000    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
    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 O   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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    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
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (243)
253

>  <Formula> (243)
C15H14O6

>  <MolWeight> (243)
290.26806

>  <Cat> (243)
S4723

>  <Name> (243)
(-)Epicatechin

>  <Synonyms> (243)
L-Epicatechin, (-)-Epicatechol

>  <Target> (243)
Others

>  <Form> (243)
Free Base

>  <CAS> (243)
490-46-0

>  <URL> (243)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (244)
254

>  <Formula> (244)
C14H12O4

>  <MolWeight> (244)
244.24268

>  <Cat> (244)
S4739

>  <Name> (244)
Oxyresveratrol

>  <Synonyms> (244)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (244)
Others

>  <Form> (244)
Free Base

>  <CAS> (244)
29700-22-9

>  <URL> (244)
http://www.selleckchem.com/products/oxyresveratrol.html

$$$$
S4737 Psoralen.cdx
csChFnd80/03272413172D

 14 16  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 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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (245)
255

>  <Formula> (245)
C11H6O3

>  <MolWeight> (245)
186.16354

>  <Cat> (245)
S4737

>  <Name> (245)
Psoralen

>  <Synonyms> (245)
psoralene, Ficusin, Furocoumarin

>  <Target> (245)
DNA/RNA Synthesis

>  <Form> (245)
Free Base

>  <CAS> (245)
66-97-7

>  <URL> (245)
http://www.selleckchem.com/products/psoralen.html

$$$$
Stavudine.cdx
csChFnd80/03272413172D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  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
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (246)
256

>  <Formula> (246)
C10H12N2O4

>  <MolWeight> (246)
224.21328

>  <Cat> (246)
S1398

>  <Name> (246)
Stavudine

>  <Synonyms> (246)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (246)
Reverse Transcriptase

>  <Form> (246)
free base

>  <CAS> (246)
3056-17-5

>  <URL> (246)
http://selleckchem.com/products/Stavudine.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/03272413172D

 45 51  0  0  0  0  0  0  0  0999 V2000
    2.4346    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    8.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    6.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2048    8.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    8.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   10.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    6.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   10.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    8.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   12.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    4.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    6.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    4.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    7.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261   10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   12.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    4.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066    8.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764   10.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   11.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831   12.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    3.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066   10.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    7.9086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9050   12.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    2.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    2.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0330   10.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874    6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    3.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414   10.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    5.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5568    7.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    4.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646    5.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    4.1871    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  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 28  1  0  0  0  0
 24 30  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 31  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  1  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 38  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  2  0  0  0  0
 39 45  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
>  <Mol_ID> (247)
257

>  <Formula> (247)
C37H40N2O6

>  <MolWeight> (247)
608.7233

>  <Cat> (247)
S3606

>  <Name> (247)
Fangchinoline

>  <Synonyms> (247)
N/A

>  <Target> (247)
HIV-1

>  <Form> (247)
free base

>  <CAS> (247)
33889-68-8

>  <URL> (247)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/03272413172D

 47 53  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622   11.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    7.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 10 42  1  0  0  0  0
 42 39  1  0  0  0  0
 10 43  1  1  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 46  1  6  0  0  0
 18 47  1  0  0  0  0
M  END
>  <Mol_ID> (248)
258

>  <Formula> (248)
C37H40N2O6

>  <MolWeight> (248)
608.7233

>  <Cat> (248)
S3611

>  <Name> (248)
(+)-Fangchinoline

>  <Synonyms> (248)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (248)
Others

>  <Form> (248)
free base

>  <CAS> (248)
436-77-1

>  <URL> (248)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/03272413172D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4223    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.1964    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  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (249)
259

>  <Formula> (249)
C9H8O2

>  <MolWeight> (249)
148.15862

>  <Cat> (249)
S3677

>  <Name> (249)
Cinnamic acid

>  <Synonyms> (249)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid

>  <Target> (249)
Others

>  <Form> (249)
free base

>  <CAS> (249)
140-10-3

>  <URL> (249)
http://www.selleckchem.com/products/cinnamic-acid.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/03272413172D

 54 60  0  0  0  0  0  0  0  0999 V2000
    7.4375    4.8927    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4375    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701    5.7156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1375    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    7.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3049    5.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0211    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    8.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908    5.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826    3.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990    5.0156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4072    5.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6155    5.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8237    5.7132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4072    7.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990    3.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4115    4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    2.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0319    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4614    7.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5237    6.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7319    3.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4319    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.9983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   13.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   13.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   13.0983    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
  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  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
 10 12  2  0  0  0  0
  8 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  5 17  1  6  0  0  0
  3 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 21 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 35  1  0  0  0  0
 36 11  1  6  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 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
 44 17  1  0  0  0  0
 46 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
 53 54  1  0  0  0  0
M  END
>  <Mol_ID> (250)
260

>  <Formula> (250)
C38H50N6O9S

>  <MolWeight> (250)
766.9034

>  <Cat> (250)
S3728

>  <Name> (250)
Grazoprevir

>  <Synonyms> (250)
MK5172

>  <Target> (250)
Hepatitis C Virus NS3/4A Protease

>  <Form> (250)
free base

>  <CAS> (250)
1350514-68-9

>  <URL> (250)
http://www.selleckchem.com/products/grazoprevir.html

$$$$
S3641 Osalmid.cdx
csChFnd80/03272413172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    4.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (251)
261

>  <Formula> (251)
C13H11NO3

>  <MolWeight> (251)
229.23134

>  <Cat> (251)
S3641

>  <Name> (251)
Osalmid

>  <Synonyms> (251)
N/A

>  <Target> (251)
ribonucleotide reductase

>  <Form> (251)
free base

>  <CAS> (251)
526-18-1

>  <URL> (251)
http://www.selleckchem.com/products/osalmid.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/03272413172D

 65 73  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.8239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    7.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    6.5695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5497    6.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    7.9010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3268    5.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    5.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    4.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    8.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4465    7.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5791    8.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465    9.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    9.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    7.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017    6.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5331    6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5735    7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2825    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9510    8.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9050    6.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9454    7.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6543    8.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3229    9.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1961    5.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5276    4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5680    5.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2769    7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8186    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1501    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1905    3.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8995    5.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5829    3.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1523    5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1119    6.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5217    5.3596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5618    4.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7738    5.1229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4828    6.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0910    6.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0507    4.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4157    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5464    2.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1388    2.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8232    2.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4003    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5311    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1235    0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9540    1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2308    2.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3616    1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8079    0.5685    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  1  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 17 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 34 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 35  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 45  1  0  0  0  0
 49 47  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 49  1  0  0  0  0
 51 54  1  6  0  0  0
 50 55  1  0  0  0  0
 56 55  1  1  0  0  0
 55 57  2  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 58 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 62 65  2  0  0  0  0
M  END
>  <Mol_ID> (252)
262

>  <Formula> (252)
C49H54N8O8

>  <MolWeight> (252)
883.00186

>  <Cat> (252)
S3724

>  <Name> (252)
Velpatasvir

>  <Synonyms> (252)
GS-5816

>  <Target> (252)
NS5A

>  <Form> (252)
free base

>  <CAS> (252)
1377049-84-7

>  <URL> (252)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/03272413172D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.0596    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507    4.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7430    4.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    4.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    5.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5430    4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430    3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    6.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    6.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    7.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    7.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    9.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430   10.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   11.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554   10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.9223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6652    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    8.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    7.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    9.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8829    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
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
  6 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
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 21  2  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
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  1  0  0  0
  3 12  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
 28 31  2  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
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (253)
263

>  <Formula> (253)
C27H45N5O5

>  <MolWeight> (253)
519.6767

>  <Cat> (253)
S3733

>  <Name> (253)
Boceprevir

>  <Synonyms> (253)
N/A

>  <Target> (253)
hepatitis C virus (HCV) protease

>  <Form> (253)
free base

>  <CAS> (253)
394730-60-0

>  <URL> (253)
http://www.selleckchem.com/products/boceprevir.html

$$$$
S3679 Flavanone.cdx
csChFnd80/03272413172D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (254)
264

>  <Formula> (254)
C15H12O2

>  <MolWeight> (254)
224.25458

>  <Cat> (254)
S3679

>  <Name> (254)
Flavanone

>  <Synonyms> (254)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (254)
Others

>  <Form> (254)
free base

>  <CAS> (254)
487-26-3

>  <URL> (254)
http://www.selleckchem.com/products/flavanone.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/03272413172D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9554    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545    5.8961    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   15.5336    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    4.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223    5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    6.1878    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6899    6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093    6.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    7.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9359    8.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8228    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   10.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    4.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    8.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  6  0  0  0
 39 45  1  0  0  0  0
 40 46  2  0  0  0  0
 41 45  2  0  0  0  0
 42 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 58  1  6  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (255)
265

>  <Formula> (255)
C40H54N4O10S

>  <MolWeight> (255)
782.94256

>  <Cat> (255)
S3751

>  <Name> (255)
Quinidine sulfate

>  <Synonyms> (255)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (255)
sodium channels

>  <Form> (255)
sulfate dihydrate

>  <CAS> (255)
6591-63-5

>  <URL> (255)
http://www.selleckchem.com/products/quinidine-sulfate.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/03272413172D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (256)
266

>  <Formula> (256)
C15H12O4

>  <MolWeight> (256)
256.25338

>  <Cat> (256)
S3941

>  <Name> (256)
Pinocembrin

>  <Synonyms> (256)
Pinocembrin

>  <Target> (256)
Antifection

>  <Form> (256)
free base

>  <CAS> (256)
480-39-7

>  <URL> (256)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/03272413172D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  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
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (257)
267

>  <Formula> (257)
C18H22O4

>  <MolWeight> (257)
302.36488

>  <Cat> (257)
S3984

>  <Name> (257)
Nordihydroguaiaretic acid

>  <Synonyms> (257)
N/A

>  <Target> (257)
lipoxygenase

>  <Form> (257)
free base

>  <CAS> (257)
500-38-9

>  <URL> (257)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/03272413172D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    7.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    5.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1881    9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    8.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    6.4541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8430    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   10.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   11.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    4.5210    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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  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 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  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  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 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (258)
268

>  <Formula> (258)
C24H32O6

>  <MolWeight> (258)
416.50728

>  <Cat> (258)
S3822

>  <Name> (258)
Schisandrin A

>  <Synonyms> (258)
Deoxyschizandrin, Wuweizisu A

>  <Target> (258)
AdipoR2

>  <Form> (258)
free base

>  <CAS> (258)
61281-38-7

>  <URL> (258)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3825 Glycitin.cdx
csChFnd80/03272413172D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.5223    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3721    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    4.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5845    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    2.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    4.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5845    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2391    4.2464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4782    6.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7969    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4068    0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    4.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    0.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  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  2  0  0  0  0
 13 17  1  0  0  0  0
 18 14  1  6  0  0  0
 15 19  2  0  0  0  0
 16 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
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 25 28  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (259)
269

>  <Formula> (259)
C22H22O10

>  <MolWeight> (259)
446.40408

>  <Cat> (259)
S3825

>  <Name> (259)
Glycitin

>  <Synonyms> (259)
Glycitein-7-¦Â-O-glucoside

>  <Target> (259)
Others

>  <Form> (259)
free base

>  <CAS> (259)
40246-10-4

>  <URL> (259)
http://www.selleckchem.com/products/glycitin.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/03272413172D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   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
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    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
   15.7617    5.6000    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
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (260)
270

>  <Formula> (260)
C30H18O10

>  <MolWeight> (260)
538.45792

>  <Cat> (260)
S3833

>  <Name> (260)
Amentoflavone

>  <Synonyms> (260)
Didemethyl Ginkgetin

>  <Target> (260)
Others

>  <Form> (260)
free base

>  <CAS> (260)
1617-53-4

>  <URL> (260)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/03272413172D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (261)
271

>  <Formula> (261)
C17H24O9

>  <MolWeight> (261)
372.36706

>  <Cat> (261)
S3841

>  <Name> (261)
Eleutheroside B

>  <Synonyms> (261)
syringin, Syringoside, Lilacin

>  <Target> (261)
Others

>  <Form> (261)
free base

>  <CAS> (261)
118-34-3

>  <URL> (261)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/03272413172D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    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
    6.0622    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
    2.4249    7.7000    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
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   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
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 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
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (262)
272

>  <Formula> (262)
C21H20O12

>  <MolWeight> (262)
464.3763

>  <Cat> (262)
S3842

>  <Name> (262)
Isoquercitrin

>  <Synonyms> (262)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (262)
Wnt/¦Â-catenin

>  <Form> (262)
free base

>  <CAS> (262)
482-35-9

>  <URL> (262)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3769 Palmatine.cdx
csChFnd80/03272413172D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0651    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.1084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0657    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (263)
273

>  <Formula> (263)
C21H22NO4+

>  <MolWeight> (263)
352.40368

>  <Cat> (263)
S3769

>  <Name> (263)
Palmatine

>  <Synonyms> (263)
Berbericinine, Burasaine

>  <Target> (263)
AChE,BChE 

>  <Form> (263)
free base

>  <CAS> (263)
3486-67-7

>  <URL> (263)
http://www.selleckchem.com/products/palmatine.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/03272413172D

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.4854    6.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    8.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6729    7.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8965    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    9.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9124   10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   11.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635   13.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   15.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   15.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   13.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5940   13.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171    6.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922   10.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1853    5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    5.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    4.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    4.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.4308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2709    8.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    6.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    6.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    7.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    6.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9488    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2108    5.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    0.6388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9960    0.6495    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1 19  1  1  0  0  0
  1 20  1  6  0  0  0
 23  1  1  0  0  0  0
  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (264)
274

>  <Formula> (264)
C28H35KO10

>  <MolWeight> (264)
570.6698

>  <Cat> (264)
S3774

>  <Name> (264)
Dehydroandrographolide Succinate Potasium Sa

>  <Synonyms> (264)
N/A

>  <Target> (264)
Immunology & Inflammation

>  <Form> (264)
potassium salt

>  <CAS> (264)
76958-99-1

>  <URL> (264)
http://www.selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/03272413172D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (265)
275

>  <Formula> (265)
C10H10O4

>  <MolWeight> (265)
194.184

>  <Cat> (265)
S3764

>  <Name> (265)
Isoferulic Acid

>  <Synonyms> (265)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (265)
Others

>  <Form> (265)
free base

>  <CAS> (265)
537-73-5

>  <URL> (265)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/03272413172D

 26 28  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
    3.6373    4.9000    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
    1.2124    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  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   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
    0.0000    2.8000    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
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  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
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   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
    7.2746    5.6000    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  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 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
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (266)
276

>  <Formula> (266)
C16H20O9

>  <MolWeight> (266)
356.3246

>  <Cat> (266)
S3777

>  <Name> (266)
Gentiopicroside

>  <Synonyms> (266)
Gentiopicrin

>  <Target> (266)
CYP2A6,CYP2E1

>  <Form> (266)
free base

>  <CAS> (266)
20831-76-9

>  <URL> (266)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/03272413172D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.0305    4.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6695    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6489    5.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0518    6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    6.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    6.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    6.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    4.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    6.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    3.3362    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  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  1  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  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 17  2  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
  2 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23  3  1  0  0  0  0
  1 24  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <Mol_ID> (267)
277

>  <Formula> (267)
C18H21NO4

>  <MolWeight> (267)
315.36364

>  <Cat> (267)
S3912

>  <Name> (267)
Cephalotaxine

>  <Synonyms> (267)
N/A

>  <Target> (267)
Others

>  <Form> (267)
free base

>  <CAS> (267)
24316-19-6

>  <URL> (267)
http://www.selleckchem.com/products/cephalotaxine.html

$$$$
S3948 Spermine.cdx
csChFnd80/03272413172D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
M  END
>  <Mol_ID> (268)
278

>  <Formula> (268)
C10H26N4

>  <MolWeight> (268)
202.34024

>  <Cat> (268)
S3948

>  <Name> (268)
Spermine

>  <Synonyms> (268)
4,9-Diaza-1,12-dodecanediamine

>  <Target> (268)
Others

>  <Form> (268)
free base

>  <CAS> (268)
71-44-3

>  <URL> (268)
http://www.selleckchem.com/products/spermine.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/03272413172D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (269)
279

>  <Formula> (269)
C3H6N2O2

>  <MolWeight> (269)
102.09194

>  <Cat> (269)
S3945

>  <Name> (269)
L-Cycloserine

>  <Synonyms> (269)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (269)
3-ketodihydrosphingosine synthetase

>  <Form> (269)
free base

>  <CAS> (269)
339-72-0

>  <URL> (269)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/03272413172D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  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 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (270)
280

>  <Formula> (270)
C11H6O3

>  <MolWeight> (270)
186.16354

>  <Cat> (270)
S3892

>  <Name> (270)
Isopsoralen

>  <Synonyms> (270)
angelicin

>  <Target> (270)
Immunology & Inflammation related

>  <Form> (270)
free base

>  <CAS> (270)
523-50-2

>  <URL> (270)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/03272413172D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (271)
281

>  <Formula> (271)
C16H18ClNO4

>  <MolWeight> (271)
323.77142

>  <Cat> (271)
S3800

>  <Name> (271)
Lycorine hydrochloride

>  <Synonyms> (271)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (271)
HCV proteases

>  <Form> (271)
hydrochloride

>  <CAS> (271)
2188-68-3

>  <URL> (271)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/03272413172D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (272)
282

>  <Formula> (272)
C7H8ClNO2

>  <MolWeight> (272)
173.59692

>  <Cat> (272)
S3802

>  <Name> (272)
Trigonelline Hydrochloride

>  <Synonyms> (272)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (272)
Others

>  <Form> (272)
chloride

>  <CAS> (272)
6138-41-6

>  <URL> (272)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/03272413172D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  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
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (273)
283

>  <Formula> (273)
C24H26O6

>  <MolWeight> (273)
410.45964

>  <Cat> (273)
S3804

>  <Name> (273)
Alpha-Mangostin

>  <Synonyms> (273)
N/A

>  <Target> (273)
Others

>  <Form> (273)
free base

>  <CAS> (273)
1551491

>  <URL> (273)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/03272413172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   10.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (274)
284

>  <Formula> (274)
C20H28O4

>  <MolWeight> (274)
332.43392

>  <Cat> (274)
S3807

>  <Name> (274)
Dehydroandrographolide

>  <Synonyms> (274)
N/A

>  <Target> (274)
Others

>  <Form> (274)
free base

>  <CAS> (274)
134418-28-3

>  <URL> (274)
http://www.selleckchem.com/products/dehydroandrographolide.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/03272413172D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8974    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063    4.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171    1.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (275)
285

>  <Formula> (275)
C15H26O

>  <MolWeight> (275)
222.36634

>  <Cat> (275)
S3778

>  <Name> (275)
Patchouli alcohol

>  <Synonyms> (275)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (275)
Immunology & Inflammation related

>  <Form> (275)
free base

>  <CAS> (275)
5986-55-0

>  <URL> (275)
http://www.selleckchem.com/products/patchouli-alcohol.html

$$$$
S3789 Tiglic acid.cdx
csChFnd80/03272413172D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (276)
286

>  <Formula> (276)
C5H8O2

>  <MolWeight> (276)
100.11582

>  <Cat> (276)
S3789

>  <Name> (276)
Tiglic acid

>  <Synonyms> (276)
Cevadic acid, Sabadillic acid, Tiglinic acid

>  <Target> (276)
Others

>  <Form> (276)
free base

>  <CAS> (276)
80-59-1

>  <URL> (276)
http://www.selleckchem.com/products/tiglic-acid.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/03272413172D

 13 13  0  0  0  0  0  0  0  0999 V2000
    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
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   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
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    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
  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
  4  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
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (277)
287

>  <Formula> (277)
C8H8O5

>  <MolWeight> (277)
184.14612

>  <Cat> (277)
S3790

>  <Name> (277)
Methyl gallate

>  <Synonyms> (277)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (277)
Immunology & Inflammation related

>  <Form> (277)
free base

>  <CAS> (277)
99-24-1

>  <URL> (277)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3795 Phloretic acid.cdx
csChFnd80/03272413172D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6482    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    4.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (278)
288

>  <Formula> (278)
C9H10O3

>  <MolWeight> (278)
166.1739

>  <Cat> (278)
S3795

>  <Name> (278)
Phloretic acid

>  <Synonyms> (278)
Desaminotyrosine, Hydro-p-coumaric acid, Phloretate, 3-(4-Hydroxyphenyl)propanoic acid

>  <Target> (278)
Others

>  <Form> (278)
free base

>  <CAS> (278)
501-97-3

>  <URL> (278)
http://www.selleckchem.com/products/phloretic-acid.html

$$$$
S3765 Picroside II.cdx
csChFnd80/03272413172D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    6.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8450    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2705    3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0934    8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4244   11.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4342    9.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7564    7.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4198    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8409    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377    8.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    6.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0012    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114    6.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7874    8.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    5.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1165    5.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    4.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    9.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  1  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (279)
289

>  <Formula> (279)
C23H28O13

>  <MolWeight> (279)
512.46062

>  <Cat> (279)
S3765

>  <Name> (279)
Picroside II

>  <Synonyms> (279)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (279)
Immunology & Inflammation related

>  <Form> (279)
free base

>  <CAS> (279)
39012-20-9

>  <URL> (279)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/03272413172D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (280)
290

>  <Formula> (280)
C22H18O10

>  <MolWeight> (280)
442.37232

>  <Cat> (280)
S3925

>  <Name> (280)
(-)-Epicatechin gallate

>  <Synonyms> (280)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (280)
Others

>  <Form> (280)
free base

>  <CAS> (280)
1257-08-5

>  <URL> (280)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/03272413172D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    6.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    7.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    8.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    7.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    9.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6220    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6209    4.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8350    2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8328    4.9046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0470    2.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8362    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0459    4.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8317    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2600    2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2578    4.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0436    7.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173    3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    6.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    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 37  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 22  1  6  0  0  0
 23 26  1  0  0  0  0
 25 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
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 30 32  1  0  0  0  0
 32 35  1  1  0  0  0
 33 36  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (281)
291

>  <Formula> (281)
C27H34O11

>  <MolWeight> (281)
534.55226

>  <Cat> (281)
S3926

>  <Name> (281)
Forsythin

>  <Synonyms> (281)
Phillyrin

>  <Target> (281)
Others

>  <Form> (281)
free base

>  <CAS> (281)
487-41-2

>  <URL> (281)
http://www.selleckchem.com/products/forsythin.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/03272413172D

 44 38  0  0  0  0  0  0  0  0999 V2000
   10.7110    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4986    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4986    5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7110    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9235    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737    5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1359    3.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7232    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9319    6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7206    7.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9330    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3291    7.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6134    7.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6034    6.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9972    5.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7885    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9999    2.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3914    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1259    2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    4.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    0.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    1.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    5.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    6.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    6.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713    5.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4986   -0.5886    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0986   -0.5886    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
  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
 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
  9 22  1  0  0  0  0
  7  9  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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 36  1  0  0  0  0
 23 36  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (282)
292

>  <Formula> (282)
C28H62Cl8N8

>  <MolWeight> (282)
794.46948

>  <Cat> (282)
S3013

>  <Name> (282)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (282)
AMD3100 

>  <Target> (282)
CXCR

>  <Form> (282)
Octahydrochloride 

>  <CAS> (282)
155148-31-5

>  <URL> (282)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Aloperine.cdx
csChFnd80/03272413172D

 21 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  1  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    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    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    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    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    7.0000    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    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 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
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  1  0  0  0
  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (283)
293

>  <Formula> (283)
C15H24N2

>  <MolWeight> (283)
232.36446

>  <Cat> (283)
S2420

>  <Name> (283)
Aloperine

>  <Synonyms> (283)
N/A 

>  <Target> (283)
Others

>  <Form> (283)
Free Base

>  <CAS> (283)
56293-29-9

>  <URL> (283)
http://www.selleckchem.com/products/aloperine.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/03272413172D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.5253    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1215    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
  1  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
  5  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
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (284)
294

>  <Formula> (284)
C12H18Cl2N4OS

>  <MolWeight> (284)
337.26852

>  <Cat> (284)
S3211

>  <Name> (284)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (284)
N/A

>  <Target> (284)
Vitamin

>  <Form> (284)
Hydrochloride

>  <CAS> (284)
24539

>  <URL> (284)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
Palonosetron HCl.cdx
csChFnd80/03272413172D

 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> (285)
295

>  <Formula> (285)
C19H25ClN2O

>  <MolWeight> (285)
332.8676

>  <Cat> (285)
S3050

>  <Name> (285)
Palonosetron HCl

>  <Synonyms> (285)
N/A 

>  <Target> (285)
5-HT Receptor

>  <Form> (285)
HCL

>  <CAS> (285)
135729-62-3

>  <URL> (285)
http://www.selleckchem.com/products/palonosetron-hcl.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/03272413172D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2903    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (286)
296

>  <Formula> (286)
C18H18N2O4

>  <MolWeight> (286)
326.34652

>  <Cat> (286)
S8043

>  <Name> (286)
Scriptaid 

>  <Synonyms> (286)
Scriptide, GCK 1026

>  <Target> (286)
HDAC

>  <Form> (286)
Free Base

>  <CAS> (286)
287383-59-9

>  <URL> (286)
https://www.selleckchem.com/products/scriptaid.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/03272413172D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6275    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    3.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    8.2873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.3927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    8.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    8.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241   10.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    8.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    1.4433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    2.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  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 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  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  1  0  0  0  0
 18 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
 23 24  1  0  0  0  0
 23 25  1  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  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (287)
297

>  <Formula> (287)
C18H32ClN3O8P2

>  <MolWeight> (287)
515.862502

>  <Cat> (287)
S4157

>  <Name> (287)
Chloroquine Phosphate

>  <Synonyms> (287)
N/A

>  <Target> (287)
Others

>  <Form> (287)
Diphosphate

>  <CAS> (287)
50-63-5

>  <URL> (287)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/03272413172D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  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
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    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
    6.0622    8.4000    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
    4.8497    6.3000    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
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 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
   12.1244    3.5000    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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  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
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  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
M  END
>  <Mol_ID> (288)
298

>  <Formula> (288)
C20H22O9

>  <MolWeight> (288)
406.38328

>  <Cat> (288)
S3906

>  <Name> (288)
Astragalus polyphenols

>  <Synonyms> (288)
N/A

>  <Target> (288)
Immunology & Inflammation related

>  <Form> (288)
free base

>  <CAS> (288)
82373-94-2

>  <URL> (288)
http://www.selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3909 Catalpol.cdx
csChFnd80/03272413172D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.7355    5.3729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7898    4.4419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3288    6.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655    6.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    5.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533    5.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8065    3.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6696    6.4892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6621    6.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986    4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9846    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949    7.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989    3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    2.3776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6369    3.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    1.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2495    3.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9165    1.4965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    2.7926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6931    5.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    0.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    5.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167    3.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636    5.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    8.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  1  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  1  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8 13  1  1  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
  3 28  1  6  0  0  0
M  END
>  <Mol_ID> (289)
299

>  <Formula> (289)
C15H22O10

>  <MolWeight> (289)
362.32918

>  <Cat> (289)
S3909

>  <Name> (289)
Catalpol

>  <Synonyms> (289)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (289)
Others

>  <Form> (289)
free base

>  <CAS> (289)
2415-24-9

>  <URL> (289)
http://www.selleckchem.com/products/catalpol.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/03272413172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0591    4.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2745    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    5.5896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2805    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    6.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    6.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    5.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9088    4.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    6.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9208    1.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    7.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (290)
300

>  <Formula> (290)
C15H14O7

>  <MolWeight> (290)
306.26746

>  <Cat> (290)
S3922

>  <Name> (290)
(-)-epigallocatechin

>  <Synonyms> (290)
N/A

>  <Target> (290)
Others

>  <Form> (290)
free base

>  <CAS> (290)
970-74-1

>  <URL> (290)
http://www.selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/03272413172D

 81 88  0  0  0  0  0  0  0  0999 V2000
   13.1660    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    7.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9531    7.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1660   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6332    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997    9.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531    6.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7197    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    9.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6332   10.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023    6.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    7.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   12.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8359   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4450    4.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    4.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8359   12.1085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2523    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5091   12.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0696   12.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2922   13.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498    6.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3638   14.1610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2823   12.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    5.8158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0184    7.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5859   14.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1890   14.8754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4540   12.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    4.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7227    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6099   16.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1765   16.3122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9828   14.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6253   12.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    3.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4889    7.9204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4351   16.9790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7970   16.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   17.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8278   12.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6253   10.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    4.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    2.1666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    8.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   10.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491   18.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0027   16.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    3.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6078    1.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8679    1.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2307   16.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3430    2.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1717    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4761   16.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399   18.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1717    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6380   16.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4418   18.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0372   18.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6209   18.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8085   16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4658   20.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7919   18.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0190   16.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    7.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    5.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023   11.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005   11.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 78  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 79  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 80  1  1  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 81  1  6  0  0  0
 21 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 29 25  1  1  0  0  0
 30 26  1  1  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  6  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  6  0  0  0
 36 43  2  0  0  0  0
 44 37  1  1  0  0  0
 38 45  1  0  0  0  0
 38 46  1  1  0  0  0
 39 47  1  1  0  0  0
 39 45  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  1  0  0  0
 41 48  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
 70 74  1  1  0  0  0
 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (291)
301

>  <Formula> (291)
C54H92O23

>  <MolWeight> (291)
1109.29448

>  <Cat> (291)
S3924

>  <Name> (291)
Ginsenoside Rb1

>  <Synonyms> (291)
Gypenoside ¢ó

>  <Target> (291)
Others

>  <Form> (291)
free base

>  <CAS> (291)
41753-43-9

>  <URL> (291)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/03272413172D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   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
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    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  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (292)
302

>  <Formula> (292)
C7H14O6

>  <MolWeight> (292)
194.18246

>  <Cat> (292)
S3870

>  <Name> (292)
D-Pinitol

>  <Synonyms> (292)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (292)
Others

>  <Form> (292)
free base

>  <CAS> (292)
10284-63-6

>  <URL> (292)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3851 Camphor.cdx
csChFnd80/03272413172D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (293)
303

>  <Formula> (293)
C10H16O

>  <MolWeight> (293)
152.23344

>  <Cat> (293)
S3851

>  <Name> (293)
Camphor

>  <Synonyms> (293)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (293)
Others

>  <Form> (293)
free base

>  <CAS> (293)
76-22-2

>  <URL> (293)
http://www.selleckchem.com/products/camphor.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    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  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  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  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (294)
304

>  <Formula> (294)
C21H24O6

>  <MolWeight> (294)
372.41166

>  <Cat> (294)
S3897

>  <Name> (294)
(-)-Arctigenin

>  <Synonyms> (294)
N/A

>  <Target> (294)
Others

>  <Form> (294)
free base

>  <CAS> (294)
7770-78-7

>  <URL> (294)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3900 Betulonic acid.cdx
csChFnd80/03272413172D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2865    4.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0721    3.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7153    5.5362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010    6.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2865    5.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8576    4.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    2.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4288    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045    7.6079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1261    5.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689    6.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    5.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1796    7.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936    8.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976    7.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3401    9.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834    4.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    8.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    2.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    4.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    6.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 27  1  6  0  0  0
  7  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
 18  3  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 11  1  1  0  0  0
 15  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 10  5  1  0  0  0  0
  5 36  1  6  0  0  0
 17  6  1  0  0  0  0
  6 37  1  1  0  0  0
  7 35  1  6  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 34  1  6  0  0  0
 16  9  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 21 10  1  0  0  0  0
 10 22  1  6  0  0  0
 24 11  2  0  0  0  0
 28 11  1  0  0  0  0
 14 12  1  0  0  0  0
 20 13  1  0  0  0  0
 15 21  1  0  0  0  0
 25 16  2  0  0  0  0
 23 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 26 22  2  0  0  0  0
 33 22  1  0  0  0  0
M  END
>  <Mol_ID> (295)
305

>  <Formula> (295)
C30H46O3

>  <MolWeight> (295)
454.68444

>  <Cat> (295)
S3900

>  <Name> (295)
Betulonic acid

>  <Synonyms> (295)
Liquidambaric acid

>  <Target> (295)
Others

>  <Form> (295)
free base

>  <CAS> (295)
4481-62-3

>  <URL> (295)
http://www.selleckchem.com/products/betulonic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/03272413172D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (296)
306

>  <Formula> (296)
C16H17NO4

>  <MolWeight> (296)
287.31048

>  <Cat> (296)
S3903

>  <Name> (296)
Lycorine

>  <Synonyms> (296)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (296)
acetylcholinesterase 

>  <Form> (296)
free base

>  <CAS> (296)
476-28-8

>  <URL> (296)
http://www.selleckchem.com/products/lycorine.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/03272413172D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (297)
307

>  <Formula> (297)
C10H12O2

>  <MolWeight> (297)
164.20108

>  <Cat> (297)
S4771

>  <Name> (297)
¦Â-thujaplicin

>  <Synonyms> (297)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (297)
Others

>  <Form> (297)
free base

>  <CAS> (297)
499-44-5

>  <URL> (297)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S5009 Brivudine.cdx
csChFnd80/03272413172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9299    3.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299    4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166    6.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    6.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    7.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    7.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    8.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    7.4726    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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (298)
308

>  <Formula> (298)
C11H13BrN2O5

>  <MolWeight> (298)
333.13532

>  <Cat> (298)
S5009

>  <Name> (298)
Brivudine

>  <Synonyms> (298)
BVDU

>  <Target> (298)
Antifection

>  <Form> (298)
free base

>  <CAS> (298)
69304-47-8

>  <URL> (298)
http://www.selleckchem.com/products/brivudine.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/03272413172D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (299)
309

>  <Formula> (299)
C8H14O2S2

>  <MolWeight> (299)
206.32556

>  <Cat> (299)
S3996

>  <Name> (299)
Thioctic acid

>  <Synonyms> (299)
DL-¦Á-Lipoic Acid

>  <Target> (299)
Others

>  <Form> (299)
free base

>  <CAS> (299)
1077-28-7

>  <URL> (299)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/03272413172D

 51 55  0  0  0  0  0  0  0  0999 V2000
   11.6416    9.7408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2495    9.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946    6.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2898    8.1644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3488    9.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    8.6239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2150    7.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    9.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556   10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   11.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534   12.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   13.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   12.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   13.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   12.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   10.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   11.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   14.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367   15.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    5.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    4.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461    4.5373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9182    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1960    3.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5593    5.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    3.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    3.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5064    7.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0294    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0005    9.4040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7373   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3458    9.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3357    8.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948   11.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756   11.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   13.1497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6938   13.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4872   13.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1862   14.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9674   15.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5707   15.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  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
 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
 10 19  2  0  0  0  0
 14 19  1  0  0  0  0
 20 21  1  0  0  0  0
 13 20  1  0  0  0  0
 17 22  1  0  0  0  0
  9 10  1  0  0  0  0
  7  9  1  6  0  0  0
 25 24  1  0  0  0  0
 23 25  1  6  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  2  0  0  0  0
 26 30  1  0  0  0  0
 31 32  2  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
  4 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3 38  2  0  0  0  0
  1 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40  1  1  0  0  0  0
  1 41  1  6  0  0  0
 40 42  1  1  0  0  0
 42 43  2  0  0  0  0
 41 44  1  0  0  0  0
 41 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 49  1  0  0  0  0
M  END
>  <Mol_ID> (300)
310

>  <Formula> (300)
C35H46ClN5O9S

>  <MolWeight> (300)
748.28584

>  <Cat> (300)
S4935

>  <Name> (300)
Asunaprevir

>  <Synonyms> (300)
BMS-650032

>  <Target> (300)
hepatitis C virus enzyme serine protease NS

>  <Form> (300)
free base

>  <CAS> (300)
630420-16-5

>  <URL> (300)
http://www.selleckchem.com/products/asunaprevir.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/03272413172D

 55 61  0  0  0  0  0  0  0  0999 V2000
   10.8188    8.4683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4344    8.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    9.4656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5778   10.6781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4731   12.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027   13.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927   14.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3304   14.7234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7329   14.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8897   13.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5897   12.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6942   11.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1646    9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1746    8.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3406   15.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   10.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    8.9947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3409    8.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020   15.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   14.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020   16.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0887   12.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230    7.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    7.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    8.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.0949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    6.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    6.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5534    4.6643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208    2.7025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7901    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901    3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3596    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870   17.1310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859   18.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   15.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745   17.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737   17.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   19.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449    8.0757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9560   16.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575   11.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  7 19  1  1  0  0  0
  5 22  2  0  0  0  0
  2 23  2  0  0  0  0
  1 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 26 35  2  0  0  0  0
 30 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 39 41  1  0  0  0  0
 27 37  1  0  0  0  0
 34 44  1  0  0  0  0
 45 46  1  0  0  0  0
 33 45  1  0  0  0  0
 25 29  1  0  0  0  0
 17 25  1  6  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 52  1  0  0  0  0
 47 50  1  0  0  0  0
 21 47  1  0  0  0  0
  3 53  1  1  0  0  0
  8 54  1  6  0  0  0
  4 55  1  6  0  0  0
M  END
>  <Mol_ID> (301)
311

>  <Formula> (301)
C38H47N5O7S2

>  <MolWeight> (301)
749.93908

>  <Cat> (301)
S5015

>  <Name> (301)
TMC-435, TMC-435350

>  <Synonyms> (301)
TMC-435, TMC-435350

>  <Target> (301)
HCV NS3/4A protease

>  <Form> (301)
free base

>  <CAS> (301)
923604-59-5

>  <URL> (301)
http://www.selleckchem.com/products/simeprevir.html

$$$$
S3879 kaempferide.cdx
csChFnd80/03272413172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (302)
312

>  <Formula> (302)
C16H12O6

>  <MolWeight> (302)
300.26288

>  <Cat> (302)
S3879

>  <Name> (302)
kaempferide

>  <Synonyms> (302)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (302)
Others

>  <Form> (302)
free base

>  <CAS> (302)
491-54-3
491-54-3

>  <URL> (302)
http://selleckchem.com/products/kaempferide.html

$$$$
S4991 Valpromide.cdx
csChFnd80/03272413172D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.7912    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    1.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (303)
313

>  <Formula> (303)
C8H17NO

>  <MolWeight> (303)
143.22668

>  <Cat> (303)
S4991

>  <Name> (303)
Valpromide

>  <Synonyms> (303)
Depamide, Dipropylacetamide, 2-propylpentanamide

>  <Target> (303)
Others

>  <Form> (303)
free base

>  <CAS> (303)
2430-27-5

>  <URL> (303)
http://selleckchem.com/products/valpromide.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/03272413172D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.1836    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3960    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4841    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (304)
314

>  <Formula> (304)
C21H27Cl3N2O3

>  <MolWeight> (304)
461.80968

>  <Cat> (304)
S4849

>  <Name> (304)
Levocetirizine Dihydrochloride

>  <Synonyms> (304)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (304)
Histamine Receptor

>  <Form> (304)
dihydrochloride 

>  <CAS> (304)
130018-87-0

>  <URL> (304)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/03272413172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (305)
315

>  <Formula> (305)
C18H16O7

>  <MolWeight> (305)
344.31544

>  <Cat> (305)
S4953

>  <Name> (305)
Usnic acid

>  <Synonyms> (305)
Usniacin

>  <Target> (305)
Others

>  <Form> (305)
free base

>  <CAS> (305)
125-46-2

>  <URL> (305)
http://selleckchem.com/products/usnic-acid.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/03272413172D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773    5.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9461    6.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    9.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 42  1  6  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  3 43  1  6  0  0  0
 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  6  0  0  0
 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
  8 17  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 12 10  1  0  0  0  0
 24 10  2  0  0  0  0
 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (306)
316

>  <Formula> (306)
C32H40O8

>  <MolWeight> (306)
552.6552

>  <Cat> (306)
S3832

>  <Name> (306)
Euphorbiasteroid

>  <Synonyms> (306)
Euphorbia factor L1

>  <Target> (306)
Others

>  <Form> (306)
free base

>  <CAS> (306)
28649-59-4

>  <URL> (306)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4861 Oxindole.cdx
csChFnd80/03272413172D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4520    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.3910    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  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (307)
317

>  <Formula> (307)
C8H7NO

>  <MolWeight> (307)
133.14728

>  <Cat> (307)
S4861

>  <Name> (307)
Oxindole

>  <Synonyms> (307)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (307)
Others

>  <Form> (307)
free base

>  <CAS> (307)
59-48-3

>  <URL> (307)
http://selleckchem.com/products/oxindole.html

$$$$
S4894 D-Glucurone.cdx
csChFnd80/03272413172D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.9968    1.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5966    1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1637    2.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2961    3.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4642    0.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3314    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    2.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  1  0  0  0
  1  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  6  0  0  0
  5 12  1  0  0  0  0
M  CFW   6 BOND_GSTEREO 4
M  END
>  <Mol_ID> (308)
318

>  <Formula> (308)
C6H8O6

>  <MolWeight> (308)
176.12412

>  <Cat> (308)
S4894

>  <Name> (308)
D-Glucurone

>  <Synonyms> (308)
N/A

>  <Target> (308)
Others

>  <Form> (308)
free base

>  <CAS> (308)
32449-92-6

>  <URL> (308)
http://selleckchem.com/products/d-glucurone.html

$$$$
S4942 4-Hydroxy-3,5-dimethoxybenzyl alcohol.cdx
csChFnd80/03272413172D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4268    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (309)
319

>  <Formula> (309)
C9H12O4

>  <MolWeight> (309)
184.18918

>  <Cat> (309)
S4942

>  <Name> (309)
4-Hydroxy-3,5-dimethoxybenzyl alcohol

>  <Synonyms> (309)
Syringic alcohol, Syringyl alcohol

>  <Target> (309)
Anti-infection

>  <Form> (309)
free base

>  <CAS> (309)
530-56-3

>  <URL> (309)
http://selleckchem.com/products/4-hydroxy-3-5-dimethoxybenzyl-alcohol.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/03272413172D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.0894    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0148    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    4.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4129    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090    1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873    4.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8344    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2069    2.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    2.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1323    3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5048    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    3.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4302    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8027    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9831    5.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7281    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9085    6.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   11.0407    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  2  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
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  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
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (310)
320

>  <Formula> (310)
C25H36Cl2N2O3

>  <MolWeight> (310)
483.47094

>  <Cat> (310)
S5020

>  <Name> (310)
Tilorone dihydrochloride

>  <Synonyms> (310)
N/A

>  <Target> (310)
Anti-infection

>  <Form> (310)
dihydrochloride 

>  <CAS> (310)
27591-69-1

>  <URL> (310)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
S5016 Isoprinosine.cdx
csChFnd80/03272413172D

 79 78  0  0  0  0  0  0  0  0999 V2000
    2.8936    5.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    6.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    7.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    4.4015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    7.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    3.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0698    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    3.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    2.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1314    2.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6475    7.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    6.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    9.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    0.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128    6.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128    7.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128    5.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128    8.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8252    0.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6128    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4003    2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4003    0.7729    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.8252    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0376    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1879    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0336    6.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3336    7.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5336    5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3336    5.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1336    5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0336    8.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6794    6.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9794    7.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1794    5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9794    5.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7794    5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6794    8.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5335    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1087    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1087    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.5335    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9502    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.9502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1627    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  1  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  3  5  1  0  0  0  0
 10  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  4  1  0  0  0  0
  5  7  2  0  0  0  0
  6 16  1  6  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  6  0  0  0
 12 11  1  0  0  0  0
 12 18  1  1  0  0  0
 13 14  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 23 20  2  0  0  0  0
 27 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 22 30  1  0  0  0  0
 29 24  1  0  0  0  0
 28 25  2  0  0  0  0
 26 28  1  0  0  0  0
 29 26  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 34 33  1  0  0  0  0
 37 33  1  0  0  0  0
 38 33  1  0  0  0  0
 36 34  1  0  0  0  0
 35 36  1  0  0  0  0
 39 36  1  0  0  0  0
 41 40  1  0  0  0  0
 43 40  2  0  0  0  0
 47 40  1  0  0  0  0
 44 41  2  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  0  0  0  0
 42 50  1  0  0  0  0
 49 44  1  0  0  0  0
 48 45  2  0  0  0  0
 46 48  1  0  0  0  0
 49 46  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 54 53  1  0  0  0  0
 56 53  2  0  0  0  0
 60 53  1  0  0  0  0
 57 54  2  0  0  0  0
 58 54  1  0  0  0  0
 55 59  1  0  0  0  0
 55 63  1  0  0  0  0
 62 57  1  0  0  0  0
 61 58  2  0  0  0  0
 59 61  1  0  0  0  0
 62 59  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 67 66  1  0  0  0  0
 70 66  1  0  0  0  0
 71 66  1  0  0  0  0
 69 67  1  0  0  0  0
 68 69  1  0  0  0  0
 72 69  1  0  0  0  0
 74 73  1  0  0  0  0
 77 73  1  0  0  0  0
 78 73  1  0  0  0  0
 76 74  1  0  0  0  0
 75 76  1  0  0  0  0
 79 76  1  0  0  0  0
M  END
>  <Mol_ID> (311)
321

>  <Formula> (311)
C52H78N10O17

>  <MolWeight> (311)
1115.23252

>  <Cat> (311)
S5016

>  <Name> (311)
Isoprinosine

>  <Synonyms> (311)
inosine pranobex, Immunovir, Groprinosin, Delimmun

>  <Target> (311)
Anti-infection,Immunology & Inflammation rel

>  <Form> (311)
salt

>  <CAS> (311)
36703-88-5

>  <URL> (311)
http://selleckchem.com/products/isoprinosine.html

$$$$
Sodium valproate.cdx
csChFnd80/03272413172D

 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> (312)
322

>  <Formula> (312)
C8H15NaO2

>  <MolWeight> (312)
166.19327

>  <Cat> (312)
S1168

>  <Name> (312)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (312)
N/A 

>  <Target> (312)
GABA Receptor, HDAC

>  <CAS> (312)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (312)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    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    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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    6.3000    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
    8.4871    1.4000    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
    3.6373    5.6000    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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    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
    2.4249    7.7000    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
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (313)
323

>  <Formula> (313)
C15H14O6

>  <MolWeight> (313)
290.26806

>  <Cat> (313)
S4722

>  <Name> (313)
(+)-Catechin

>  <Synonyms> (313)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (313)
Others

>  <Form> (313)
Free Base

>  <CAS> (313)
154-23-4

>  <URL> (313)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/03272413172D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5771    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    2.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5771    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.8930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2423    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4401    0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    4.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4211    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    7.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    7.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 16 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 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (314)
324

>  <Formula> (314)
C21H18O12

>  <MolWeight> (314)
462.36042

>  <Cat> (314)
S3810

>  <Name> (314)
Scutellarin

>  <Synonyms> (314)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (314)
Others

>  <Form> (314)
free base

>  <CAS> (314)
27740-01-8

>  <URL> (314)
http://www.selleckchem.com/products/scutellarin.html

$$$$
untitled.cdx
csChFnd80/03272413172D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8114    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3865    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   17.9990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 O   0  5  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
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  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
 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
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (315)
325

>  <Formula> (315)
C21H46NO4P

>  <MolWeight> (315)
407.568001

>  <Cat> (315)
S3056

>  <Name> (315)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (315)
N/A

>  <Target> (315)
Akt

>  <Form> (315)
Free Base

>  <CAS> (315)
58066-85-6

>  <URL> (315)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
RELENZA (zanamivir).cdx
csChFnd80/03272413172D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.2049    3.6415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6097    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    6.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049    6.0748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5024    4.8582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4122    6.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4122    3.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    7.2873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2049    8.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    7.2873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4049    6.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    8.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    4.8582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    2.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    7.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  1 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 24  1  1  0  0  0
M  END
>  <Mol_ID> (316)
326

>  <Formula> (316)
C12H20N4O7

>  <MolWeight> (316)
332.3098

>  <Cat> (316)
S3007

>  <Name> (316)
Zanamivir (Relenza)

>  <Synonyms> (316)
139110-80-8

>  <Target> (316)
Antifection

>  <Form> (316)
Free Base

>  <CAS> (316)
139110-80-8

>  <URL> (316)
http://www.selleckchem.com/products/zanamivir-relenza.html

$$$$
Plerixafor.cdx
csChFnd80/03272413172D

 36 38  0  0  0  0  0  0  0  0999 V2000
   12.2008    4.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    6.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8539    6.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0880   10.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4685    8.0948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    2.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    4.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0013    3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    6.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    4.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    6.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    6.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6326    6.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707    3.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    6.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4362    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    6.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6367    4.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6858   10.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6468    8.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8802   10.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6374    5.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901    4.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2632    5.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4296    6.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193    2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8546    8.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1155    8.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 18  1  1  0  0  0  0
 30  1  1  0  0  0  0
  2 10  1  0  0  0  0
 17  2  1  0  0  0  0
 29  2  1  0  0  0  0
  3 26  1  0  0  0  0
 35  3  1  0  0  0  0
  4 25  1  0  0  0  0
 36  4  1  0  0  0  0
  5 32  1  0  0  0  0
 23  5  1  0  0  0  0
  6 31  1  0  0  0  0
 24  6  1  0  0  0  0
  7 28  1  0  0  0  0
 34  7  1  0  0  0  0
  8 27  1  0  0  0  0
 33  8  1  0  0  0  0
 11  9  1  0  0  0  0
 10 12  1  0  0  0  0
 13 11  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  1  0  0  0  0
 26 20  1  0  0  0  0
 21 23  1  0  0  0  0
 25 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 22  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (317)
327

>  <Formula> (317)
C28H54N8

>  <MolWeight> (317)
502.78196

>  <Cat> (317)
S8030

>  <Name> (317)
Plerixafor

>  <Synonyms> (317)
N/A

>  <Target> (317)
CXCR

>  <Form> (317)
Free Base

>  <CAS> (317)
110078-46-1

>  <URL> (317)
http://www.selleckchem.com/products/plerixafor.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/03272413172D

 58 63  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   11.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   10.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415   11.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   10.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   12.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   11.5200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664   12.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788   10.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   13.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913   11.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    9.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747   10.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7147   11.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0123   13.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6381   12.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5817   14.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658    9.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3972    9.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8314    7.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2362    7.8104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6704    9.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5338    9.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1006   11.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9641   11.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6807   11.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0085    6.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6036    6.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1695    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3060    4.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4426    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860    4.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    2.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1592    3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7392    3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602    2.8037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3796   11.6846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7741    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0652    3.5396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1251    2.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8275    1.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2017    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3486    2.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5610    3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7734    2.9682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5610    5.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9859    3.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2581    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7734    1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9859    0.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1983    2.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4107    3.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1983    1.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6232    2.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4107    5.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8356    3.6682    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
  3  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  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  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 12  1  0  0  0  0
 16 18  1  1  0  0  0
 14 19  1  1  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 24  2  0  0  0  0
 24 20  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 31 34  1  0  0  0  0
 34 37  2  0  0  0  0
 37 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 32  1  0  0  0  0
 37 38  1  0  0  0  0
 26 39  1  0  0  0  0
 33 40  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 41  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  1  0  0  0  0
 43 50  1  1  0  0  0
 47 51  1  1  0  0  0
 41 40  1  1  0  0  0
 51 52  1  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  6  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (318)
328

>  <Formula> (318)
C42H56F2N8O6

>  <MolWeight> (318)
806.9408464

>  <Cat> (318)
S7015

>  <Name> (318)
Birinapant (TL32711)

>  <Synonyms> (318)
N/A

>  <Target> (318)
Caspase

>  <Form> (318)
Free Base

>  <CAS> (318)
1260251-31-7

>  <URL> (318)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
(+)-JQ1.cdx
csChFnd80/03272413172D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.9352    9.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    8.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    7.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    7.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    9.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    5.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    7.2634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    5.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    3.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    8.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693    8.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667    6.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391    8.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6266    9.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7375    7.5005    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
  3  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  4  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  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
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 10 24  1  6  0  0  0
M  END
>  <Mol_ID> (319)
329

>  <Formula> (319)
C23H25ClN4O2S

>  <MolWeight> (319)
456.9882

>  <Cat> (319)
S7110

>  <Name> (319)
(+)-JQ1

>  <Synonyms> (319)
N/A

>  <Target> (319)
BET

>  <Form> (319)
Free Base

>  <CAS> (319)
1268524-70-4

>  <URL> (319)
http://www.selleckchem.com/products/jq1.html

$$$$

csChFnd80/03272413172D

 33 33  0  0  0  0  0  0  0  0999 V2000
   17.8867   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742   -7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3115   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7364   -6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.6742   -4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991   -4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4618   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4618   -4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -7.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -9.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082   -8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756   -7.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -6.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714  -10.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1872   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408  -10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124   -6.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -7.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  2  0  0  0  0
 27 29  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 21 31  1  0  0  0  0
 20 28  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (320)
330

>  <Formula> (320)
C20H19N5Na2O6

>  <MolWeight> (320)
471.3743

>  <Cat> (320)
S1135

>  <Name> (320)
Pemetrexed

>  <Synonyms> (320)
LY-231514

>  <Target> (320)
DHFR, DNA/RNA Synthesis

>  <Form> (320)
Disodium salt

>  <CAS> (320)
150399-23-8

>  <URL> (320)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/03272413172D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.6413    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    5.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661    5.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    3.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    2.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2846    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    1.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2146    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8222    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    1.2810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.9573    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  1  0  0  0  0
  1  7  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
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (321)
331

>  <Formula> (321)
C9H12ClF2N3O4

>  <MolWeight> (321)
299.6590864

>  <Cat> (321)
S1149

>  <Name> (321)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (321)
Gemzar

>  <Target> (321)
DNA/RNA Synthesis

>  <Form> (321)
Hydrochloride

>  <CAS> (321)
122111-03-9

>  <URL> (321)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
Imiquimod.cdx
csChFnd80/03272413172D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
  6 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
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (322)
332

>  <Formula> (322)
C14H16N4

>  <MolWeight> (322)
240.30364

>  <Cat> (322)
S1211

>  <Name> (322)
Imiquimod

>  <Synonyms> (322)
Aldara

>  <Target> (322)
Immunology & Inflammation related

>  <Form> (322)
Free Base

>  <CAS> (322)
99011-02-6

>  <URL> (322)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
Camptothecine.cdx
csChFnd80/03272413172D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 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 13  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> (323)
333

>  <Formula> (323)
C20H16N2O4

>  <MolWeight> (323)
348.35204

>  <Cat> (323)
S1288

>  <Name> (323)
Camptothecin

>  <Synonyms> (323)
N/A

>  <Target> (323)
Topoisomerase

>  <Form> (323)
Free Base

>  <CAS> (323)
2114454

>  <URL> (323)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/03272413172D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5647    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (324)
334

>  <Formula> (324)
C3H9NNa2O7P2

>  <MolWeight> (324)
279.033122

>  <Cat> (324)
S1311

>  <Name> (324)
Pamidronate Disodium

>  <Synonyms> (324)
Aredia

>  <Target> (324)
Others

>  <Form> (324)
Disodium salt

>  <CAS> (324)
57248-88-1

>  <URL> (324)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Ellagic acid.cdx
csChFnd80/03272413172D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (325)
335

>  <Formula> (325)
C14H6O8

>  <MolWeight> (325)
302.19264

>  <Cat> (325)
S1327

>  <Name> (325)
Ellagic acid

>  <Synonyms> (325)
N/A

>  <Target> (325)
Topoisomerases

>  <Form> (325)
Free Base

>  <CAS> (325)
476-66-4

>  <URL> (325)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Mizoribine.cdx
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (326)
336

>  <Formula> (326)
C9H13N3O6

>  <MolWeight> (326)
259.21602

>  <Cat> (326)
S1384

>  <Name> (326)
Mizoribine (Bredinin)

>  <Synonyms> (326)
HE 69

>  <Target> (326)
DNA/RNA Synthesis

>  <Form> (326)
Free Base

>  <CAS> (326)
50924-49-7

>  <URL> (326)
http://www.selleckchem.com/products/Mizoribine.html

$$$$
Risedronate sodium.cdx
csChFnd80/03272413172D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.4022    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.5413    1.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    1.3523    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    4.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.4022    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1496    4.6146    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2665    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    0.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (327)
337

>  <Formula> (327)
C7H10NNaO7P2

>  <MolWeight> (327)
305.094092

>  <Cat> (327)
S1428

>  <Name> (327)
Risedronate sodium

>  <Synonyms> (327)
Actonel

>  <Target> (327)
Others

>  <Form> (327)
Sodium salt

>  <CAS> (327)
115436-72-1

>  <URL> (327)
http://www.selleckchem.com/products/Risedronate-sodium.html

$$$$
Cidofovir .cdx
csChFnd80/03272413172D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 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 N   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
    4.8413    2.7976    0.0000 O   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
    6.0496    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  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
 11 12  1  0  0  0  0
 10 13  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
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (328)
338

>  <Formula> (328)
C8H14N3O6P

>  <MolWeight> (328)
279.187021

>  <Cat> (328)
S1516

>  <Name> (328)
Cidofovir (Vistide)

>  <Synonyms> (328)
Vistide

>  <Target> (328)
Others

>  <Form> (328)
Free Base

>  <CAS> (328)
113852-37-2

>  <URL> (328)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/03272413172D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1611    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (329)
339

>  <Formula> (329)
C19H32N2O4

>  <MolWeight> (329)
352.46838

>  <Cat> (329)
S1518

>  <Name> (329)
Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (329)
NeoProfen

>  <Target> (329)
COX

>  <Form> (329)
Lysine

>  <CAS> (329)
57469-77-9

>  <URL> (329)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$

csChFnd80/03272413172D

 47 52  0  0  0  0  0  0  0  0999 V2000
    5.0095    7.0737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    5.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    8.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    7.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    7.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   12.3639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6355   13.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   13.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   12.5999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5537   11.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   12.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101   11.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226   11.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552   12.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   14.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   15.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084   14.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   12.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167   12.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225   14.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   16.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    5.3882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6355    6.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    6.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    5.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5537    4.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    4.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    5.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101    4.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226    4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    5.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920    7.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    8.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    7.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167    5.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225    7.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    9.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  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
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  6  0  0  0
 11 12  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 18 26  1  0  0  0  0
  9 15  1  6  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  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  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
 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
 34 42  1  0  0  0  0
 37 42  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 46  1  0  0  0  0
 43 44  1  0  0  0  0
 41 43  1  0  0  0  0
 39 47  1  0  0  0  0
 30 36  1  6  0  0  0
M  END
>  <Mol_ID> (330)
340

>  <Formula> (330)
C28H38N12O6S

>  <MolWeight> (330)
670.74312

>  <Cat> (330)
S3165

>  <Name> (330)
Abacavir sulfate

>  <Synonyms> (330)
N/A 

>  <Target> (330)
Reverse Transcriptase

>  <Form> (330)
Sulfate

>  <CAS> (330)
188062-50-2

>  <URL> (330)
http://www.selleckchem.com/products/abacavir-sulfate.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/03272413172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  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
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (331)
341

>  <Formula> (331)
C9H13N3O5

>  <MolWeight> (331)
243.21662

>  <Cat> (331)
S1648

>  <Name> (331)
Cytarabine

>  <Synonyms> (331)
N/A 

>  <Target> (331)
Others

>  <Form> (331)
Free Base

>  <CAS> (331)
147-94-4

>  <URL> (331)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Deferiprone.cdx
csChFnd80/03272413172D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (332)
342

>  <Formula> (332)
C7H9NO2

>  <MolWeight> (332)
139.15186

>  <Cat> (332)
S4067

>  <Name> (332)
Deferiprone

>  <Synonyms> (332)
N/A

>  <Target> (332)
Others

>  <Form> (332)
Free Base

>  <CAS> (332)
30652-11-0

>  <URL> (332)
http://www.selleckchem.com/products/deferiprone.html

$$$$
R 788.cdx
csChFnd80/03272413172D

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    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
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3011    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6489    1.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    8.3879    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    9.0854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1571    9.0854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9489    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4506    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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
 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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 30 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (333)
344

>  <Formula> (333)
C23H24FN6Na2O9P

>  <MolWeight> (333)
624.4231642

>  <Cat> (333)
S2206

>  <Name> (333)
R935788 (Fostamatinib disodium)

>  <Synonyms> (333)
N/A 

>  <Target> (333)
Syk

>  <Form> (333)
Sodium Salt

>  <CAS> (333)
1025687-58-4

>  <URL> (333)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/03272413172D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    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
  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 17  1  0  0  0  0
  3 22  1  0  0  0  0
 10 23  2  0  0  0  0
  7 24  2  0  0  0  0
 15 25  2  0  0  0  0
 19 26  2  0  0  0  0
  9 27  1  6  0  0  0
 14 28  1  6  0  0  0
 13 29  1  6  0  0  0
 18 30  1  6  0  0  0
 12 31  1  6  0  0  0
 11 32  1  0  0  0  0
  7  8  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (334)
345

>  <Formula> (334)
C22H23ClN2O8

>  <MolWeight> (334)
478.87962

>  <Cat> (334)
S2527

>  <Name> (334)
Methacycline hydrochloride (Physiomycine)

>  <Synonyms> (334)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline 

>  <Target> (334)
Antifection

>  <Form> (334)
Hydrochloride 

>  <CAS> (334)
3963-95-9

>  <URL> (334)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
Etidronate.cdx
csChFnd80/03272413172D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.9080    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    3.0725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    4.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    1.6783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    3.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  3  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (335)
346

>  <Formula> (335)
C2H8O7P2

>  <MolWeight> (335)
206.028242

>  <Cat> (335)
S1857

>  <Name> (335)
Etidronate (Didronel)

>  <Synonyms> (335)
N/A 

>  <Target> (335)
phosphatase

>  <Form> (335)
Free Base

>  <CAS> (335)
2809-21-4

>  <URL> (335)
http://www.selleckchem.com/products/etidronate-didronel.html

$$$$
Lornoxicam.cdx
csChFnd80/03272413172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    3.7451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0282    2.6124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  3  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  2  2  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 12  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19  1  1  0  0  0  0
 15 21  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  2  0  0  0  0
M  END
>  <Mol_ID> (336)
347

>  <Formula> (336)
C13H10ClN3O4S2

>  <MolWeight> (336)
371.8192

>  <Cat> (336)
S2047

>  <Name> (336)
Lornoxicam (Xefo)

>  <Synonyms> (336)
N/A 

>  <Target> (336)
COX

>  <Form> (336)
Free Base

>  <CAS> (336)
70374-39-9

>  <URL> (336)
http://www.selleckchem.com/products/lornoxicam-xefo.html

$$$$
DBeQ.cdx
csChFnd80/03272413172D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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 N   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
    6.0622    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (337)
348

>  <Formula> (337)
C22H20N4

>  <MolWeight> (337)
340.421

>  <Cat> (337)
S7199

>  <Name> (337)
DBeQ

>  <Synonyms> (337)
N/A

>  <Target> (337)
p97

>  <Form> (337)
Free Base

>  <CAS> (337)
177355-84-9

>  <URL> (337)
http://www.selleckchem.com/products/dbeq.html

$$$$
Xanthohumol.cdx
csChFnd80/03272413172D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  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  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
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (338)
349

>  <Formula> (338)
C21H22O5

>  <MolWeight> (338)
354.39638

>  <Cat> (338)
S7889

>  <Name> (338)
Xanthohumol

>  <Synonyms> (338)
N/A

>  <Target> (338)
COX

>  <Form> (338)
Free Base

>  <CAS> (338)
6754-58-1

>  <URL> (338)
http://www.selleckchem.com/products/xanthohumol.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/03272413172D

 36 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    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
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8650    8.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174    8.6801    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    7.3278    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8797   10.0324    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1698    9.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    7.4186    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1534   10.7727    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (339)
350

>  <Formula> (339)
C22H28FNa2O8P

>  <MolWeight> (339)
516.4046242

>  <Cat> (339)
S4028

>  <Name> (339)
Dexamethasone Sodium Phosphate

>  <Synonyms> (339)
N/A

>  <Target> (339)
IL Receptor

>  <Form> (339)
Disodium salt

>  <CAS> (339)
55203-24-2

>  <URL> (339)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/03272413172D

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.7561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    3.0537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    3.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    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  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
  3 12  1  6  0  0  0
  1 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (340)
351

>  <Formula> (340)
C16H31N2O8P

>  <MolWeight> (340)
410.399701

>  <Cat> (340)
S2597

>  <Name> (340)
Oseltamivir Phosphate

>  <Synonyms> (340)
N/A

>  <Target> (340)
Antifection

>  <Form> (340)
Phosphate salt

>  <CAS> (340)
204255-11-8

>  <URL> (340)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
Oltipraz.cdx
csChFnd80/03272413172D

 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> (341)
352

>  <Formula> (341)
C8H6N2S3

>  <MolWeight> (341)
226.34164

>  <Cat> (341)
S7864

>  <Name> (341)
Oltipraz

>  <Synonyms> (341)
N/A

>  <Target> (341)
Nrf2

>  <Form> (341)
Free Base

>  <CAS> (341)
64224-21-1

>  <URL> (341)
http://www.selleckchem.com/products/oltipraz.html

$$$$
Vidofludimus .cdx
csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.7544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    4.8497    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  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 10  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
  4 18  1  0  0  0  0
  6 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
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (342)
353

>  <Formula> (342)
C20H18FNO4

>  <MolWeight> (342)
355.3596232

>  <Cat> (342)
S7262

>  <Name> (342)
Vidofludimus

>  <Synonyms> (342)
SC12267, 4SC-101

>  <Target> (342)
Dehydrogenase

>  <Form> (342)
Free Base

>  <CAS> (342)
717824-30-1

>  <URL> (342)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
BIO-acetoxime (GSK-3 Inhibitor X).cdx
csChFnd80/03272413172D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8830    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    5.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    7.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    8.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    7.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    6.4071    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
  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  2  0  0  0  0
  8 11  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  2  0  0  0  0
 15 11  1  0  0  0  0
 12 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  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (343)
354

>  <Formula> (343)
C18H12BrN3O3

>  <MolWeight> (343)
398.21018

>  <Cat> (343)
S7915

>  <Name> (343)
BIO-acetoxime

>  <Synonyms> (343)
N/A

>  <Target> (343)
GSK-3

>  <Form> (343)
Free Base

>  <CAS> (343)
667463-85-6

>  <URL> (343)
http://www.selleck.cn/products/bio-acetoxime.html

$$$$

csChFnd80/03272413172D

 78 85  0  0  0  0  0  0  0  0999 V2000
   10.9066    9.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9066    7.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1184    6.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    7.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3301    9.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1184    9.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5485    6.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7605    7.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7605    9.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5485    9.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9723    9.7995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9723   11.1947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7605   11.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5485   11.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1841   11.8956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3960   11.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3960    9.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723   12.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301   10.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1841   13.2974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9723   13.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8192    5.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    6.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4239    5.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3960   13.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6078   13.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8851   13.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0969   13.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7605   10.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0969   11.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3089   13.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5485    8.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946    6.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    9.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    9.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    9.0986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0591    7.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2710    6.9959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8473    6.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    5.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    9.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1841   14.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3960   12.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723   15.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723   16.8020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1841   17.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1841   18.8981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9723   19.5990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7605   18.8981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7605   17.4963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5485   19.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3960   19.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723   20.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5485   16.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3960   21.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    4.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0591    3.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0591    2.1027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2710    1.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    2.1027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    3.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    4.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    1.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    7.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6355    9.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    9.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    9.0920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2052    7.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4171    6.9959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    5.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0311   11.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1184   11.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  1  0  0  0
  5 19  1  1  0  0  0
 20 21  1  6  0  0  0
  3 22  1  6  0  0  0
  4 23  1  6  0  0  0
  3 24  1  1  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 11 27  1  6  0  0  0
 28 26  1  0  0  0  0
 29 28  2  0  0  0  0
 20 15  1  0  0  0  0
  9 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 10 33  1  6  0  0  0
  2 34  1  1  0  0  0
 35 34  1  1  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 40  1  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  1  0  0  0
 40 42  1  6  0  0  0
 38 43  1  1  0  0  0
 20 44  1  1  0  0  0
 15 45  1  6  0  0  0
 21 46  1  0  0  0  0
 47 46  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 52  1  0  0  0  0
 52 47  1  0  0  0  0
 51 53  1  1  0  0  0
 49 54  1  1  0  0  0
 50 55  1  6  0  0  0
 52 56  1  6  0  0  0
 54 57  1  0  0  0  0
 58 42  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 58  1  0  0  0  0
 61 64  1  6  0  0  0
 59 65  1  1  0  0  0
 60 66  1  1  0  0  0
 62 67  1  1  0  0  0
 68 41  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 68  1  0  0  0  0
 72 74  1  1  0  0  0
 73 75  1  6  0  0  0
 71 76  1  6  0  0  0
 19 77  2  0  0  0  0
 19 78  1  0  0  0  0
M  END
>  <Mol_ID> (344)
355

>  <Formula> (344)
C52H86O21

>  <MolWeight> (344)
1047.22664

>  <Cat> (344)
S5151

>  <Name> (344)
Gypenoside

>  <Synonyms> (344)
N/A

>  <Target> (344)
Others

>  <URL> (344)
http://www.selleckchem.com/products/gypenoside.html

$$$$
S5120 Elemicin.cdx
csChFnd80/03272413172D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 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
    3.6373    4.2000    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  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
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (345)
356

>  <Formula> (345)
C12H16O3

>  <MolWeight> (345)
208.25364

>  <Cat> (345)
S5120

>  <Name> (345)
Elemicin

>  <Synonyms> (345)
3,4,5-trimethoxyallylbenzene

>  <Target> (345)
Others

>  <Form> (345)
free base

>  <CAS> (345)
487-11-6

>  <URL> (345)
http://www.selleckchem.com/products/elemicin.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/03272413172D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (346)
357

>  <Formula> (346)
C8H16O2

>  <MolWeight> (346)
144.21144

>  <Cat> (346)
S3944

>  <Name> (346)
Valproic acid

>  <Synonyms> (346)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (346)
HDAC1

>  <Form> (346)
free base

>  <CAS> (346)
99-66-1

>  <URL> (346)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/03272413172D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (347)
358

>  <Formula> (347)
C6H15ClN2O2

>  <MolWeight> (347)
182.6485

>  <Cat> (347)
S3953

>  <Name> (347)
L-Lysine hydrochloride

>  <Synonyms> (347)
N/A

>  <Target> (347)
Others

>  <Form> (347)
hydrochloride

>  <CAS> (347)
657-27-2

>  <URL> (347)
http://www.selleckchem.com/products/l-lysine-hydrochloride.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/03272413172D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.6804    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  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (348)
359

>  <Formula> (348)
C12H20O2

>  <MolWeight> (348)
196.286

>  <Cat> (348)
S3893

>  <Name> (348)
Bornyl acetate

>  <Synonyms> (348)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (348)
Immunology & Inflammation

>  <Form> (348)
free base

>  <CAS> (348)
76-49-3

>  <URL> (348)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
brefeldin A.cdx
csChFnd80/03272413172D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5129    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    3.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    2.4930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2791    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4292    2.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3560    3.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1086    4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440    2.9724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6630    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292    4.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9421    3.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 11 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
  3 17  1  1  0  0  0
  5 18  2  0  0  0  0
 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
 15 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (349)
360

>  <Formula> (349)
C16H24O4

>  <MolWeight> (349)
280.35936

>  <Cat> (349)
S7046

>  <Name> (349)
Brefeldin A 

>  <Synonyms> (349)
BFA

>  <Target> (349)
ATPase

>  <Form> (349)
Free Base

>  <CAS> (349)
20350-15-6

>  <URL> (349)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
dynasore .cdx
csChFnd80/03272413172D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 O   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
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    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
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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  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
 15 24  1  0  0  0  0
M  END
>  <Mol_ID> (350)
361

>  <Formula> (350)
C18H14N2O4

>  <MolWeight> (350)
322.31476

>  <Cat> (350)
S8047

>  <Name> (350)
Dynasore

>  <Synonyms> (350)
N/A

>  <Target> (350)
Dynamin

>  <Form> (350)
Free Base

>  <CAS> (350)
304448-55-3

>  <URL> (350)
http://www.selleckchem.com/products/dynasore.html

$$$$
SRPIN340.cdx
csChFnd80/03272413172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 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
 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
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (351)
362

>  <Formula> (351)
C18H18F3N3O

>  <MolWeight> (351)
349.3502296

>  <Cat> (351)
S7270

>  <Name> (351)
SRPIN340

>  <Synonyms> (351)
N/A

>  <Target> (351)
Others

>  <Form> (351)
Free Base

>  <CAS> (351)
218156-96-8

>  <URL> (351)
http://www.selleckchem.com/products/srpin340.html

$$$$
Golgicide A.cdx
csChFnd80/03272413172D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    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
    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  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  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
    7.2746    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    5.7229    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  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 10  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  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 12  1  0  0  0  0
 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (352)
363

>  <Formula> (352)
C17H14F2N2

>  <MolWeight> (352)
284.3032664

>  <Cat> (352)
S7266

>  <Name> (352)
Golgicide A

>  <Synonyms> (352)
N/A

>  <Target> (352)
ATPase

>  <Form> (352)
Free Base

>  <CAS> (352)
1139889-93-2

>  <URL> (352)
http://www.selleckchem.com/products/golgicide-a.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/03272413172D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    8.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    7.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    5.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4190    5.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    6.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0287    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5245    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8940    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8307    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3981    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
  4 16  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 16  2  0  0  0  0
 19 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
 16 17  1  0  0  0  0
 21 20  1  0  0  0  0
 19 18  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> (353)
364

>  <Formula> (353)
C24H27Cl2N5O

>  <MolWeight> (353)
472.41008

>  <Cat> (353)
S7306

>  <Name> (353)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (353)
BML-275,Compound C

>  <Target> (353)
AMPK

>  <Form> (353)
Dihydrochloride

>  <CAS> (353)
1219168-18-9

>  <URL> (353)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
aminacrine.cdx
csChFnd80/03272413172D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.8275    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0813    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  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  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (354)
365

>  <Formula> (354)
C13H10N2

>  <MolWeight> (354)
194.2319

>  <Cat> (354)
S4303

>  <Name> (354)
9-Aminoacridine
9-Aminoacridine
Aminoacrid

>  <Synonyms> (354)
Aminacrine

>  <Target> (354)
Others

>  <Form> (354)
Free Base

>  <CAS> (354)
90-45-9

>  <URL> (354)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
pentoxifylline.cdx
csChFnd80/03272413172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    3.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767    5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5073    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    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (355)
366

>  <Formula> (355)
C13H18N4O3

>  <MolWeight> (355)
278.30702

>  <Cat> (355)
S4345

>  <Name> (355)
pentoxifylline

>  <Synonyms> (355)
N/A

>  <Target> (355)
Others

>  <Form> (355)
Free Base

>  <CAS> (355)
1677687

>  <URL> (355)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
procodazole.cdx
csChFnd80/03272413172D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.9572    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9215    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    3.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    0.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    3.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  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
M  END
>  <Mol_ID> (356)
367

>  <Formula> (356)
C10H10N2O2

>  <MolWeight> (356)
190.1986

>  <Cat> (356)
S4408

>  <Name> (356)
procodazole

>  <Synonyms> (356)
N/A

>  <Target> (356)
Others

>  <Form> (356)
Free Base

>  <CAS> (356)
23249-97-0

>  <URL> (356)
http://www.selleckchem.com/products/procodazole.html

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/03272413172D

 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> (357)
368

>  <Formula> (357)
C20H22N2O5

>  <MolWeight> (357)
370.39908

>  <Cat> (357)
S7295

>  <Name> (357)
RVX-208(RVX-000222)

>  <Synonyms> (357)
RVX-000222

>  <Target> (357)
Epigenetic Reader Domain

>  <Form> (357)
Free Base

>  <CAS> (357)
1044870-39-4

>  <URL> (357)
http://www.selleckchem.com/products/rvx-208.html

$$$$
Sorafenib.cdx
csChFnd80/03272413172D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1320    7.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3445    8.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    8.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1305    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    8.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9197    8.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    1.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6936    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    6.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    5.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0459    7.2294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6459    9.6543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5569    9.1443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9197    5.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6947    6.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3429    5.6361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    8.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    6.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    5.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
 10  1  2  0  0  0  0
 17  2  1  0  0  0  0
 18  2  1  0  0  0  0
 19  2  1  0  0  0  0
  3  6  1  0  0  0  0
  9  3  1  0  0  0  0
 14  3  2  0  0  0  0
  4  5  1  0  0  0  0
 15  4  2  0  0  0  0
 21  4  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
 20  8  2  0  0  0  0
 26  8  1  0  0  0  0
 22  9  1  0  0  0  0
 13 10  1  0  0  0  0
 11 24  2  0  0  0  0
 12 16  1  0  0  0  0
 27 12  2  0  0  0  0
 25 13  2  0  0  0  0
 16 23  1  0  0  0  0
 25 20  1  0  0  0  0
 32 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 22  2  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 24 27  1  0  0  0  0
 31 28  2  0  0  0  0
 30 29  1  0  0  0  0
M  END
>  <Mol_ID> (358)
370

>  <Formula> (358)
C21H16ClF3N4O3

>  <MolWeight> (358)
464.8249496

>  <Cat> (358)
S7397

>  <Name> (358)
Sorafenib

>  <Synonyms> (358)
BAY 43-9006

>  <Target> (358)
Raf

>  <Form> (358)
Free Base

>  <CAS> (358)
284461-73-0

>  <URL> (358)
http://www.selleckchem.com/products/sorafenib.html

$$$$
NMS-873.cdx
csChFnd80/03272413172D

 36 40  0  0  0  0  0  0  0  0999 V2000
   12.9647    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3896    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3896    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3098    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8772    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4772    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0445    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6727    5.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6413    4.5903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6817    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0511    5.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7511    6.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8143    7.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5353    6.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3412    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3008    6.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693    5.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186    3.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501    3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275    1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    4.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557    2.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.4987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    3.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1363    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  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 13 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
 24 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (359)
371

>  <Formula> (359)
C27H28N4O3S2

>  <MolWeight> (359)
520.66622

>  <Cat> (359)
S7285

>  <Name> (359)
NMS-873

>  <Synonyms> (359)
N/A

>  <Target> (359)
p97

>  <Form> (359)
Free Base

>  <CAS> (359)
1418013-75-8

>  <URL> (359)
http://www.selleckchem.com/products/nms-873.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/03272413172D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.2540    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8499    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5530    4.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790    2.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6787    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3160    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3162    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5284    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9533    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (360)
372

>  <Formula> (360)
C17H30N2O5

>  <MolWeight> (360)
342.4305

>  <Cat> (360)
S7393

>  <Name> (360)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (360)
E-64d

>  <Target> (360)
Cysteine Protease

>  <Form> (360)
Free Base

>  <CAS> (360)
88321-09-9

>  <URL> (360)
http://www.selleckchem.com/products/Aloxistatin.html

$$$$
LM-3230 NH125.cdx
csChFnd80/03272413172D

 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> (361)
373

>  <Formula> (361)
C27H45IN2

>  <MolWeight> (361)
524.56407

>  <Cat> (361)
S7436

>  <Name> (361)
NH125

>  <Synonyms> (361)
N/A

>  <Target> (361)
CaMK

>  <Form> (361)
iodide

>  <CAS> (361)
278603-08-0

>  <URL> (361)
http://www.selleckchem.com/products/nh125.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/03272413172D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4259    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1370    4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (362)
374

>  <Formula> (362)
C15H26N2O5

>  <MolWeight> (362)
314.37734

>  <Cat> (362)
S7392

>  <Name> (362)
Loxistatin Acid (E-64C)

>  <Synonyms> (362)
NSC 694279, EP 475

>  <Target> (362)
Cysteine Protease

>  <Form> (362)
Free Base

>  <CAS> (362)
76684-89-4

>  <URL> (362)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
OG-L002.cdx
csChFnd80/03272413172D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    3.6373    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  2  0  0  0  0  0  0  0  0  0
    8.6746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9746    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    5.6000    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
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  1  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  6  0  0  0
M  END
>  <Mol_ID> (363)
375

>  <Formula> (363)
C15H15NO

>  <MolWeight> (363)
225.2857

>  <Cat> (363)
S7237

>  <Name> (363)
OG-L002

>  <Synonyms> (363)
N/A

>  <Target> (363)
Histone demethylases

>  <Form> (363)
Free Base

>  <CAS> (363)
1357302-64-7

>  <URL> (363)
http://www.selleckchem.com/products/og-l002.html

$$$$
GNF-5.cdx
csChFnd80/03272413172D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.1891    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    4.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816    4.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    3.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4837    4.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849    4.8855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725    3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0643    2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4875    2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1945    3.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1759    1.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5888    1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6919    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3940    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6924    2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2899    2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4892    2.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6991    1.7815    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    3.1788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1879    3.6901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  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
 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  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 20 23  1  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
  4 12  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (364)
376

>  <Formula> (364)
C20H17F3N4O3

>  <MolWeight> (364)
418.3691896

>  <Cat> (364)
S7526

>  <Name> (364)
GNF-5

>  <Synonyms> (364)
N/A

>  <Target> (364)
Bcr-Abl

>  <Form> (364)
Free Base

>  <CAS> (364)
778277-15-9

>  <URL> (364)
http://www.selleckchem.com/products/gnf-5.html

$$$$
Z-FA-FMK.cdx
csChFnd80/03272413172D

 28 29  0  0  0  0  0  0  0  0999 V2000
    8.4710    2.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4710    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    2.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    2.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    2.1053    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8387    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    4.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    7.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    4.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3164    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5228    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3164    4.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7358    2.8028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 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
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (365)
377

>  <Formula> (365)
C21H23FN2O4

>  <MolWeight> (365)
386.4167232

>  <Cat> (365)
S7391

>  <Name> (365)
Z-FA-FMK

>  <Synonyms> (365)
N/A

>  <Target> (365)
Cysteine Protease

>  <Form> (365)
Free Base

>  <CAS> (365)
197855-65-5

>  <URL> (365)
http://www.selleckchem.com/products/z-fa-fmk.html

$$$$
SC75741.cdx
csChFnd80/03272413172D

 40 46  0  0  0  0  0  0  0  0999 V2000
    3.6906    6.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    7.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    6.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    4.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    5.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    3.3031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    4.3811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747    0.5124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    2.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6291    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3291    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7291    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5520    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8835    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8835    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5520    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0959    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0959    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7332    3.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7332    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7332    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 19 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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 27  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 34  1  0  0  0  0
M  END
>  <Mol_ID> (366)
378

>  <Formula> (366)
C29H23N7O2S2

>  <MolWeight> (366)
565.66862

>  <Cat> (366)
S7273

>  <Name> (366)
SC75741

>  <Synonyms> (366)
N/A

>  <Target> (366)
NF-¦ÊB

>  <Form> (366)
Free Base

>  <CAS> (366)
913822-46-5

>  <URL> (366)
http://www.selleckchem.com/products/sc75741.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/03272413172D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   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
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    5.0820    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
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (367)
379

>  <Formula> (367)
C8H11ClFNO2S

>  <MolWeight> (367)
239.6948432

>  <Cat> (367)
S7378

>  <Name> (367)
AEBSF HCl

>  <Synonyms> (367)
N/A

>  <Target> (367)
Serine Protease

>  <Form> (367)
Hydrochloride

>  <CAS> (367)
30827-99-7

>  <URL> (367)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
BAY57-1293.cdx
csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 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
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    2.4246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8823    3.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1577    1.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8723    2.0623    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
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 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 17  2  0  0  0  0
 21 23  1  0  0  0  0
 20 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> (368)
380

>  <Formula> (368)
C18H18N4O3S2

>  <MolWeight> (368)
402.49052

>  <Cat> (368)
S7546

>  <Name> (368)
Pritelivir (BAY 57-1293)

>  <Synonyms> (368)
N/A

>  <Target> (368)
DNA/RNA Synthesis

>  <Form> (368)
Free Base

>  <CAS> (368)
348086-71-5

>  <URL> (368)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
FR 180204.cdx
csChFnd80/03272413172D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    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
    5.9792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    0.1876    0.0000 C   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
    8.0792    2.6124    0.0000 C   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
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    6.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    4.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    6.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    7.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    7.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    5.3561    0.0000 N   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  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
  9 10  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 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 10  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  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
M  END
>  <Mol_ID> (369)
381

>  <Formula> (369)
C18H13N7

>  <MolWeight> (369)
327.34272

>  <Cat> (369)
S7524

>  <Name> (369)
FR 180204

>  <Synonyms> (369)
N/A

>  <Target> (369)
ERK

>  <Form> (369)
Free Base

>  <CAS> (369)
865362-74-9

>  <URL> (369)
http://www.selleckchem.com/products/fr180204.html

$$$$
Pepstatin A.cdx
csChFnd80/03272413172D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 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
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    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
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  1  0  0  0
  2 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
  5 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  2  0  0  0  0
 32 37  1  6  0  0  0
 33 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  6  0  0  0
 41 47  1  0  0  0  0
 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (370)
382

>  <Formula> (370)
C34H63N5O9

>  <MolWeight> (370)
685.89212

>  <Cat> (370)
S7381

>  <Name> (370)
Pepstatin A

>  <Synonyms> (370)
N/A

>  <Target> (370)
HIV Protease

>  <Form> (370)
Free Base

>  <CAS> (370)
26305-03-3

>  <URL> (370)
http://www.selleckchem.com/products/pepstatin-a.html

$$$$
Micafungin sodium.cdx
csChFnd80/03272413172D

 90 96  0  0  0  0  0  0  0  0999 V2000
   12.4766   14.7081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5951   13.8652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1898   14.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8840   14.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4242   12.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5422   11.6329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8310   12.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3713   10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6475   16.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853   13.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0195   12.7070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9472   13.6334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7639   12.9166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0715   11.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4628   11.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6066   14.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1181   15.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   13.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1800   10.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801   10.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    8.9942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1048    9.1651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3664    7.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384   10.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2460    5.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5595    5.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7906    3.8447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1002    3.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7094    2.9552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3986    3.4468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2952    2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804    4.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9040    1.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040    4.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    2.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489   11.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    9.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2377   11.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4086   13.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6974   13.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8153   12.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6444   11.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3556   11.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1042   13.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7265    9.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8444    8.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7083    7.8421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1061    7.7642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7268    6.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0934    6.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8724    8.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7376    6.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3636    3.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5316    3.1894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5938    1.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9154    1.4066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7150    2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8442    3.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4622    0.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2694    2.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3041   12.8027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3608   13.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8141   15.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4194   14.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5354   16.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9351   16.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6564   17.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9779   18.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5782   18.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8569   17.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6992   19.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0990   19.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8203   20.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2201   20.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9414   22.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3412   22.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    2.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    4.1592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    4.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8222    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    5.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    3.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298    6.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    9.2503    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  6  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  1  9  1  6  0  0  0
  3 10  1  0  0  0  0
 11 10  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
 10 16  2  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  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
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  2  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 31 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 31  1  0  0  0  0
 37 40  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 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
 46 49  1  0  0  0  0
  8 50  2  0  0  0  0
  8 51  1  0  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 53 56  1  0  0  0  0
 53 57  1  1  0  0  0
 28 58  1  0  0  0  0
 59 58  1  0  0  0  0
 59 60  1  1  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 59  1  0  0  0  0
 54 63  1  0  0  0  0
 61 64  1  6  0  0  0
 58 65  2  0  0  0  0
 49 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 49  1  0  0  0  0
 68 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 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 70  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 36 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 86  2  0  0  0  0
 83 87  2  0  0  0  0
 23 88  1  0  0  0  0
 88 89  2  0  0  0  0
 88 90  1  0  0  0  0
 84 85  1  0  0  0  0
M  END
>  <Mol_ID> (371)
383

>  <Formula> (371)
C56H70N9NaO23S

>  <MolWeight> (371)
1292.25627

>  <Cat> (371)
S4287

>  <Name> (371)
Micafungin Sodium

>  <Synonyms> (371)
FK463 Sodium

>  <Target> (371)
Antifection

>  <Form> (371)
Sodium Salt

>  <CAS> (371)
208538-73-2

>  <URL> (371)
http://www.selleckchem.com/products/micafungin-sodium.html

$$$$
GSK650394.cdx
csChFnd80/03272413172D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 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
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    4.9045    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874    8.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    8.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381    4.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9595    6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5671    7.0567    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
 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  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 10  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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 29  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (372)
386

>  <Formula> (372)
C25H22N2O2

>  <MolWeight> (372)
382.45438

>  <Cat> (372)
S7209

>  <Name> (372)
GSK650394

>  <Synonyms> (372)
N/A

>  <Target> (372)
Others

>  <Form> (372)
Free Base

>  <CAS> (372)
890842-28-1

>  <URL> (372)
http://www.selleckchem.com/products/gsk650394.html

$$$$
Heparin sodium.cdx
csChFnd80/03272413172D

 85 87  0  0  0  0  0  0  0  0999 V2000
    2.6214    4.7022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3214    3.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757    3.8446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0218    3.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3219    4.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    4.3476    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2691    4.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    6.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    8.3600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    9.7600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6675    8.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    8.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    2.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481    1.5024    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    7.3741    3.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0741    5.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7741    3.8522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1284    4.2070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4745    3.8522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7746    5.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4202    4.7099    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0741    2.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    2.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    7.3223    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0725    6.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8268    4.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0392    4.9145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7392    3.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0936    4.0569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4397    3.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7398    4.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3853    4.5598    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.0392    2.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0292    1.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0493    1.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6869    2.8520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3954    5.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3954    6.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0431    7.3121    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   16.4559    2.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8183    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8317    0.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1659    0.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1806    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.7919    4.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7819    5.0544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4819    3.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8362    4.1968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1823    3.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4824    5.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1280    4.6997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.2695    3.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1280    6.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4803    6.4620    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.0212    6.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8262    3.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4638    1.8545    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4503    0.8680    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.1162    1.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8114    2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3948    4.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6072    5.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.3072    4.0295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.6615    4.3843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0076    4.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3077    5.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9533    4.8872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.0948    3.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0239    3.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6615    1.6797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.3139    1.3186    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   28.6480    0.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6750    2.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2533    6.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2533    7.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2633    8.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.2734    9.4796    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.4758    9.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0509    7.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3599    4.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5227    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   30.9167    4.2102    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  1  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  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
 11 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  6  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  1  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  1  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 33 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  1  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
 50 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 51 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
 60 63  2  0  0  0  0
 52 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  1  0  0  0
 67 66  1  1  0  0  0
 68 67  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 65  1  0  0  0  0
 66 71  1  0  0  0  0
 67 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  2  0  0  0  0
 73 76  2  0  0  0  0
 70 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  2  0  0  0  0
 79 82  2  0  0  0  0
 68 83  1  0  0  0  0
A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (373)
387

>  <Formula> (373)
C33H47N3O39R4S6-8

>  <MolWeight> (373)
1302.11298

>  <Cat> (373)
S1346

>  <Name> (373)
Heparin sodium

>  <Synonyms> (373)
N/A

>  <Target> (373)
Others

>  <Form> (373)
Sodium salt

>  <CAS> (373)
2608411

>  <URL> (373)
http://www.selleckchem.com/products/Heparin-sodium.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/03272413172D

 28 28  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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  3  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  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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9368    5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    5.9602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7368    5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    7.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    4.5602    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
  1 11  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
 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
 18 22  1  0  0  0  0
 22 23  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
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (374)
388

>  <Formula> (374)
C18H28ClN3O5S

>  <MolWeight> (374)
433.95002

>  <Cat> (374)
S4430

>  <Name> (374)
Hydroxychloroquine Sulfate

>  <Synonyms> (374)
N/A

>  <Target> (374)
Autophagy

>  <Form> (374)
Sulfate

>  <CAS> (374)
747-36-4

>  <URL> (374)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/03272413172D

 65 74  0  0  0  0  0  0  0  0999 V2000
    9.6210    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191    7.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    6.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6210    6.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3216    7.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7228    7.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4234    6.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8246    6.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5253    7.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8246    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4234    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9216    7.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    7.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    6.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0234    6.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7241    7.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0234    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6222    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0998    8.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2345    9.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9662   10.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4438   10.3474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2992    9.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667    8.6034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    7.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    6.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    6.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5057    6.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    5.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    4.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    3.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222   10.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990   11.1397    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9426   11.1421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6547    9.6589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8659   10.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8527   11.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6326   12.4688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4236   11.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2827   11.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2143   12.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2143   13.8383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0019   11.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4220   14.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0034   14.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4220   15.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6305   13.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7934   13.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7934   12.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5845   14.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3750   13.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461    4.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    2.7776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5505    2.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    0.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  3 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  1  0  0  0
 14 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 14  1  0  0  0  0
 28 26  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 31  1  0  0  0  0
 12 35  1  0  0  0  0
 35  1  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 23 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 42  1  0  0  0  0
 42 23  1  0  0  0  0
 41 43  1  1  0  0  0
 38 43  1  1  0  0  0
 42 44  1  0  0  0  0
 45 44  1  1  0  0  0
 44 46  2  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 32 55  1  0  0  0  0
 55 56  2  0  0  0  0
 57 55  1  6  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 58 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 62 65  2  0  0  0  0
M  END
>  <Mol_ID> (375)
389

>  <Formula> (375)
C49H54F2N8O6

>  <MolWeight> (375)
888.9998664

>  <Cat> (375)
S7579

>  <Name> (375)
Ledipasvir (GS5885)

>  <Synonyms> (375)
N/A

>  <Target> (375)
HCV Protease

>  <Form> (375)
Free Base

>  <CAS> (375)
1256388-51-8

>  <URL> (375)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

$$$$
KPT-335.cdx
csChFnd80/03272413172D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.2411    6.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8821    5.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    4.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1439    5.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390    6.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3986    7.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7986    7.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5016    6.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8045    5.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9015    6.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6045    5.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0045    5.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7075    4.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1075    4.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8045    5.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1015    6.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7015    6.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    4.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861    5.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    5.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    3.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    3.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    5.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    1.5989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    1.1677    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118    4.8165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    6.9968    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  1  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  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
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
M  END
>  <Mol_ID> (376)
390

>  <Formula> (376)
C18H12F6N6O

>  <MolWeight> (376)
442.3178992

>  <Cat> (376)
S7707

>  <Name> (376)
Verdinexor (KPT-335)

>  <Synonyms> (376)
N/A

>  <Target> (376)
CRM1

>  <Form> (376)
Free Base

>  <CAS> (376)
1392136-43-4

>  <URL> (376)
http://www.selleckchem.com/products/verdinexor-kpt-335.html

$$$$
ML234.cdx
csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (377)
391

>  <Formula> (377)
C21H23N3O2

>  <MolWeight> (377)
349.42622

>  <Cat> (377)
S7296

>  <Name> (377)
ML324

>  <Synonyms> (377)
N/A

>  <Target> (377)
Histone Demethylase

>  <Form> (377)
Free Base

>  <CAS> (377)
1222800-79-4

>  <URL> (377)
http://www.selleckchem.com/products/ml324.html

$$$$
FTI 277 HCl.cdx
csChFnd80/03272413172D

 31 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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  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
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  1  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   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
   13.3368    6.3000    0.0000 O   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
   13.3368    7.7000    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
   12.6743    1.2728    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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  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
 13 19  2  0  0  0  0
  2 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  1  0  0  0  0
 15 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
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (378)
392

>  <Formula> (378)
C22H30ClN3O3S2

>  <MolWeight> (378)
484.0749

>  <Cat> (378)
S7465

>  <Name> (378)
FTI 277 HCl

>  <Synonyms> (378)
N/A

>  <Target> (378)
Transferase

>  <Form> (378)
hydrochloride salt

>  <CAS> (378)
180977-34-8

>  <URL> (378)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
BLZ945.cdx
csChFnd80/03272413172D

 28 31  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    2.6124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5663    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2663    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    3.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0663    3.8249    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
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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 12  2  0  0  0  0
 15 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
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  6  0  0  0
M  END
>  <Mol_ID> (379)
393

>  <Formula> (379)
C20H22N4O3S

>  <MolWeight> (379)
398.47868

>  <Cat> (379)
S7725

>  <Name> (379)
BLZ945

>  <Synonyms> (379)
N/A

>  <Target> (379)
CSF-1R

>  <Form> (379)
Free Base

>  <CAS> (379)
953769-46-5

>  <URL> (379)
http://www.selleckchem.com/products/blz945.html

$$$$
GSK126.cdx
csChFnd80/03272413172D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    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
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.4674    0.0000 N   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
   11.0310    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    3.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5268    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7698    3.8852    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
    7.2746    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   13.3000    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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (380)
394

>  <Formula> (380)
C31H38N6O2

>  <MolWeight> (380)
526.67242

>  <Cat> (380)
S7061

>  <Name> (380)
GSK126

>  <Synonyms> (380)
N/A

>  <Target> (380)
Histone Methyltransferase

>  <Form> (380)
Free Base

>  <CAS> (380)
1346574-57-9

>  <URL> (380)
http://www.selleckchem.com/products/gsk126.html

$$$$
GSK1265744.cdx
csChFnd80/03272413172D

 30 33  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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   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
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  1  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
    2.4249    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    1.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4912    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1009    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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 13  2  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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  6 20  1  0  0  0  0
  2 21  1  0  0  0  0
  9 22  2  0  0  0  0
 11 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 18 27  1  6  0  0  0
 24 28  1  6  0  0  0
 16 29  2  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <Mol_ID> (381)
395

>  <Formula> (381)
C19H17F2N3O5

>  <MolWeight> (381)
405.3521864

>  <Cat> (381)
S7766

>  <Name> (381)
Cabotegravir (GSK744, GSK1265744)

>  <Synonyms> (381)
N/A

>  <Target> (381)
Integrase

>  <Form> (381)
Free Base

>  <CAS> (381)
1051375-10-0

>  <URL> (381)
http://www.selleckchem.com/products/cabotegravir-gsk744-gsk1265744.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/03272413172D

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.6457    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    6.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    8.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    6.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7043    5.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1324    4.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1376    5.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    6.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3423    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5573    4.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7672    3.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9822    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9719    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9719    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   14.5471    1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4070    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6169    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8293    4.1867    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   19.4121    5.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    5.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0612    8.8862    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  1  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  2  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
  7 17  1  0  0  0  0
  9 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 10 33  1  0  0  0  0
 33  3  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
A   34
5/2H2O
M  END
>  <Mol_ID> (382)
396

>  <Formula> (382)
C20H19N5Na2O6R

>  <MolWeight> (382)
471.3743

>  <Cat> (382)
S7785

>  <Name> (382)
Pemetrexed Disodium Hydrate

>  <Synonyms> (382)
LY-231514 Disodium Hydrate

>  <Target> (382)
DHFR

>  <Form> (382)
Disodium Hydrate

>  <CAS> (382)
357166-30-4

>  <URL> (382)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
Elacridar.cdx
csChFnd80/03272413172D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4704    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8655    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5655    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9655    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7655    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7655    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1655    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8655    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1655    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2607    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9583    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8631    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8455    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
 10 15  2  0  0  0  0
  3 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  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  2  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 27 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16 42  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (383)
397

>  <Formula> (383)
C34H33N3O5

>  <MolWeight> (383)
563.64292

>  <Cat> (383)
S7772

>  <Name> (383)
Elacridar (GF120918)

>  <Synonyms> (383)
N/A

>  <Target> (383)
P-gp

>  <Form> (383)
Free Base

>  <CAS> (383)
143664-11-3

>  <URL> (383)
http://www.selleckchem.com/products/elacridar-gf120918.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/03272413172D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.9938    3.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    2.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    2.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2757    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    4.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4698    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8047    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    3.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    0.2612    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  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
  8 15  2  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
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
  2 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (384)
398

>  <Formula> (384)
C24H30ClN7O2

>  <MolWeight> (384)
483.9937

>  <Cat> (384)
S1116

>  <Name> (384)
PD 0332991 (Palbociclib) HCl

>  <Synonyms> (384)
N/A

>  <Target> (384)
CDK

>  <Form> (384)
Hydrochloride

>  <CAS> (384)
827022-32-2, 571190-30-2 (free base)

>  <URL> (384)
http://www.selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/03272413172D

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.5465    4.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    5.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    4.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    5.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    6.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    4.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    3.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133    3.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    4.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    6.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    6.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    5.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700    6.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    7.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    6.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    4.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    6.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    4.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    3.7364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    2.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    1.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    0.8704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    1.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895    0.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  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  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  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
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
  9 11  2  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 26 27  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (385)
399

>  <Formula> (385)
C26H35N7O6S

>  <MolWeight> (385)
573.6644

>  <Cat> (385)
S1579

>  <Name> (385)
PD 0332991 (Palbociclib) Isethionate

>  <Synonyms> (385)
N/A

>  <Target> (385)
CDK

>  <Form> (385)
Isethionate

>  <CAS> (385)
827022-33-3, 571190-30-2(free base)

>  <URL> (385)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
Purvalanol A.cdx
csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9045    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
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (386)
400

>  <Formula> (386)
C19H25ClN6O

>  <MolWeight> (386)
388.8944

>  <Cat> (386)
S7793

>  <Name> (386)
Purvalanol A

>  <Synonyms> (386)
N/A

>  <Target> (386)
CDK

>  <Form> (386)
Free Base

>  <CAS> (386)
212844-53-6

>  <URL> (386)
http://www.selleckchem.com/products/purvalanol-a.html

$$$$
s4030.cdx
csChFnd80/03272413172D

 50 45  0  0  0  0  0  0  0  0999 V2000
    1.0873    4.4430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.6746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0881    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    3.6746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7910    4.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    8.4801    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2817    7.6559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3697    6.8404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0727    6.8404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2043    7.6559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0727    8.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556    4.0584    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9675    3.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0556    2.4187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7585    2.4187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8902    3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7585    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    2.2746    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    9.8801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2043    9.0559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    8.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0727    5.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675    4.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556    1.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7585    1.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1108    2.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    6.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1847    8.3356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1847    6.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1847    9.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7896    8.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5799    8.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931    6.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931    4.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1848    4.1234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5502    6.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5502    4.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3420    4.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7584    4.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8811    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8811    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6728    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4646    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7472    4.9814    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   16.1952    5.6377    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   14.0156    1.2627    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  1  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
  5 20  1  0  0  0  0
  7 21  1  0  0  0  0
 11 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 30  1  1  0  0  0  0
 30  8  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
A   20
R
A   48
R=
A   49
or
A   50
or
M  CFW   2 BOND_GSTEREO 5
M  CFW   8 BOND_GSTEREO 5
M  CFW  14 BOND_GSTEREO 5
M  END
>  <Mol_ID> (387)
401

>  <Formula> (387)
C27H64N7O11R4S

>  <MolWeight> (387)
694.90236

>  <Cat> (387)
S4030

>  <Name> (387)
Gentamicin Sulfate

>  <Synonyms> (387)
NSC-82261, SCH9724

>  <Target> (387)
Antifection

>  <Form> (387)
Sulfate

>  <CAS> (387)
1405-41-0

>  <URL> (387)
http://www.selleckchem.com/products/gentamicin-sulfate.html

$$$$
AT7519 HCl.cdx
csChFnd80/03272413172D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784    3.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252    0.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150    2.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    5.4526    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 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
M  END
>  <Mol_ID> (388)
402

>  <Formula> (388)
C16H18Cl3N5O2

>  <MolWeight> (388)
418.70542

>  <Cat> (388)
S7808

>  <Name> (388)
AT7519 HCl

>  <Synonyms> (388)
N/A

>  <Target> (388)
CDK

>  <Form> (388)
Hydrochloride

>  <CAS> (388)
902135-91-5

>  <URL> (388)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/03272413172D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.8088    9.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    7.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    7.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    8.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    9.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   10.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    9.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    6.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   11.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    5.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    4.9475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5907    5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    5.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    5.9004    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.7927    4.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265    7.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1701    6.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    3.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9624    2.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    3.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3490    1.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3590    2.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421    1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5387    1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221    6.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498    4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8253    4.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9731    4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8454    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5699    6.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 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 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  6  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 27  1  6  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 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (389)
403

>  <Formula> (389)
C21H29N6O5P

>  <MolWeight> (389)
476.465921

>  <Cat> (389)
S7856

>  <Name> (389)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (389)
N/A

>  <Target> (389)
Reverse Transcriptase

>  <Form> (389)
Free Base

>  <CAS> (389)
379270-37-8

>  <URL> (389)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
Dorsomorphin.cdx
csChFnd80/03272413172D

 30 34  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
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
   14.6683    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0994    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4688    6.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9014    7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9646    8.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5952    8.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1626    6.9999    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
  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 10  1  0  0  0  0
  5 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  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (390)
404

>  <Formula> (390)
C24H25N5O

>  <MolWeight> (390)
399.4882

>  <Cat> (390)
S7840

>  <Name> (390)
Dorsomorphin (Compound C)

>  <Synonyms> (390)
Compound C, BML-275

>  <Target> (390)
AMPK

>  <Form> (390)
Free Base

>  <CAS> (390)
866405-64-3

>  <URL> (390)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/03272413172D

 25 26  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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    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
   12.1244    0.0000    0.0000 O   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
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (391)
405

>  <Formula> (391)
C21H22O4

>  <MolWeight> (391)
338.39698

>  <Cat> (391)
S7828

>  <Name> (391)
Licochalcone A

>  <Synonyms> (391)
N/A

>  <Target> (391)
Estrogen/progestogen Receptor

>  <Form> (391)
Free Base

>  <CAS> (391)
58749-22-7

>  <URL> (391)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/03272413172D

 11 11  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   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
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (392)
406

>  <Formula> (392)
C5H4FN3O2

>  <MolWeight> (392)
157.1025632

>  <Cat> (392)
S7975

>  <Name> (392)
Favipiravir (T-705)

>  <Synonyms> (392)
N/A

>  <Target> (392)
DNA/RNA Synthesis

>  <Form> (392)
Free Base

>  <CAS> (392)
259793-96-9

>  <URL> (392)
http://www.selleckchem.com/products/favipiravir-t-705.html

$$$$
Spautin-1.cdx
csChFnd80/03272413172D

 20 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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  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
M  END
>  <Mol_ID> (393)
407

>  <Formula> (393)
C15H11F2N3

>  <MolWeight> (393)
271.2647464

>  <Cat> (393)
S7888

>  <Name> (393)
Spautin-1

>  <Synonyms> (393)
N/A

>  <Target> (393)
Autophagy

>  <Form> (393)
Free Base

>  <CAS> (393)
1262888-28-7

>  <URL> (393)
http://www.selleckchem.com/products/spautin-1.html

$$$$
CB-5083.cdx
csChFnd80/03272413172D

 31 35  0  0  0  0  0  0  0  0999 V2000
    8.3162   10.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    9.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    9.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411   10.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287   11.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    7.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    6.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    5.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    2.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    4.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    2.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9535    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9535    4.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    0.2227    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  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
 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 14  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  0  0  0  0
M  END
>  <Mol_ID> (394)
408

>  <Formula> (394)
C24H23N5O2

>  <MolWeight> (394)
413.47172

>  <Cat> (394)
S8101

>  <Name> (394)
CB-5083

>  <Synonyms> (394)
N/A

>  <Target> (394)
ATPase

>  <Form> (394)
Free Base

>  <CAS> (394)
1542705-92-9

>  <URL> (394)
http://www.selleckchem.com/products/cb-5083.html

$$$$
Fumagillin.cdx
csChFnd80/03272413172D

 34 36  0  0  0  0  0  0  0  0999 V2000
   14.5156    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2156    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6156    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3156    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6156    2.6124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2156    2.6124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5156    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4556    3.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8556    3.4733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1569    4.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2532    3.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0672    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2804    3.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4921    2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7053    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4905    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5280    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    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
    1.2082    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0932    4.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  8  1  0  0  0  0
  5 11  1  1  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5  8  1  0  0  0  0
  4 17  1  1  0  0  0
 17 18  1  0  0  0  0
  4 18  1  6  0  0  0
  7 19  1  0  0  0  0
  1 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  8 34  1  6  0  0  0
M  CFW  13 B_NG_STER 2
M  END
>  <Mol_ID> (395)
409

>  <Formula> (395)
C26H34O7

>  <MolWeight> (395)
458.54396

>  <Cat> (395)
S7784

>  <Name> (395)
Fumagillin

>  <Synonyms> (395)
N/A

>  <Target> (395)
Others

>  <Form> (395)
Free Base

>  <CAS> (395)
23110-15-8

>  <URL> (395)
http://www.selleckchem.com/products/fumagillin.html

$$$$
Resiquimod.cdx
csChFnd80/03272413172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    5.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    5.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.0404    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 10  2  0  0  0  0
 10  6  1  0  0  0  0
  9 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  8  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
 12 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
M  END
>  <Mol_ID> (396)
410

>  <Formula> (396)
C17H22N4O2

>  <MolWeight> (396)
314.38218

>  <Cat> (396)
S8133

>  <Name> (396)
Resiquimod

>  <Synonyms> (396)
R-848

>  <Target> (396)
TLR

>  <Form> (396)
Free Base

>  <CAS> (396)
144875-48-9

>  <URL> (396)
http://www.selleckchem.com/products/resiquimod.html

$$$$
PX-12.cdx
csChFnd80/03272413172D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   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
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.3451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.3451    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.5575    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (397)
411

>  <Formula> (397)
C7H12N2S2

>  <MolWeight> (397)
188.31358

>  <Cat> (397)
S7947

>  <Name> (397)
PX-12

>  <Synonyms> (397)
N/A

>  <Target> (397)
Thioredoxin

>  <Form> (397)
Free Base

>  <CAS> (397)
141400-58-0

>  <URL> (397)
http://www.selleckchem.com/products/px-12.html

$$$$
Q-VD-OPh.cdx
csChFnd80/03272413172D

 37 39  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    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7164    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3537    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.6024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 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
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (398)
412

>  <Formula> (398)
C26H25F2N3O6

>  <MolWeight> (398)
513.4900064

>  <Cat> (398)
S7311

>  <Name> (398)
Q-VD-Oph

>  <Synonyms> (398)
N/A

>  <Target> (398)
Caspase

>  <Form> (398)
Free Base

>  <CAS> (398)
1135695-98-5

>  <URL> (398)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/03272413172D

 30 31  0  0  0  0  0  0  0  0999 V2000
    5.6000    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
    7.7000    2.4249    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
    5.6000    3.6373    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
    3.5000    2.4249    0.0000 O   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
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.1000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    8.4871    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
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (399)
413

>  <Formula> (399)
C20H22N2O7S

>  <MolWeight> (399)
434.46288

>  <Cat> (399)
S8136

>  <Name> (399)
Sivelestat (ONO-5046)

>  <Synonyms> (399)
ONO5046, LY544349, EI546

>  <Target> (399)
Serine Protease

>  <Form> (399)
Free Base

>  <CAS> (399)
127373-66-4

>  <URL> (399)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

$$$$
Tubercidin.cdx
csChFnd80/03272413172D

 19 21  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
  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
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (400)
414

>  <Formula> (400)
C11H14N4O4

>  <MolWeight> (400)
266.25326

>  <Cat> (400)
S8095

>  <Name> (400)
Tubercidin

>  <Synonyms> (400)
7-deaza-adenosine

>  <Target> (400)
DNA/RNA Synthesis

>  <Form> (400)
Free Base

>  <CAS> (400)
69-33-0

>  <URL> (400)
http://www.selleckchem.com/products/tubercidin.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/03272413172D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (401)
415

>  <Formula> (401)
C29H50O2

>  <MolWeight> (401)
430.7061

>  <Cat> (401)
S4686

>  <Name> (401)
Vitamin E

>  <Synonyms> (401)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (401)
COX,VEGFR

>  <Form> (401)
Free Base

>  <CAS> (401)
21590

>  <URL> (401)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/03272413172D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  2  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
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   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
   12.1244    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    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
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   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
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (402)
416

>  <Formula> (402)
C26H27F4N3O7

>  <MolWeight> (402)
569.5020928

>  <Cat> (402)
S7775

>  <Name> (402)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (402)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (402)
Caspase

>  <Form> (402)
Free Base

>  <CAS> (402)
254750-02-2

>  <URL> (402)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$

csChFnd80/03272413172D

  1  0  0  0  0  0  0  0  0  0999 V2000
   37.5250  -34.7750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (403)
417

>  <Formula> (403)
R

>  <Cat> (403)
S7377

>  <Name> (403)
Aprotinin

>  <Synonyms> (403)
N/A

>  <Target> (403)
Serine Protease

>  <CAS> (403)
9087-70-1

>  <URL> (403)
http://www.selleckchem.com/products/aprotinin.html

$$$$
Shikonin.cdx
csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 10  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (404)
418

>  <Formula> (404)
C16H16O5

>  <MolWeight> (404)
288.29524

>  <Cat> (404)
S8279

>  <Name> (404)
Shikonin

>  <Synonyms> (404)
N/A

>  <Target> (404)
Others

>  <Form> (404)
Free Base

>  <CAS> (404)
517-89-5

>  <URL> (404)
http://www.selleckchem.com/products/shikonin.html

$$$$
GS-9620.cdx
csChFnd80/03272413172D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.7000    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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 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
    8.4870    6.3000    0.0000 N   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
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    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
    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
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.7660    5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    7.6923    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
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 16  2  0  0  0  0
 14 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 15  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 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  8  1  0  0  0  0
M  END
>  <Mol_ID> (405)
419

>  <Formula> (405)
C22H30N6O2

>  <MolWeight> (405)
410.5126

>  <Cat> (405)
S7221

>  <Name> (405)
GS-9620

>  <Synonyms> (405)
N/A

>  <Target> (405)
Others

>  <Form> (405)
Free Base

>  <CAS> (405)
1228585-88-3

>  <URL> (405)
http://www.selleckchem.com/products/gs-9620.html

$$$$
ZK756326.cdx
csChFnd80/03272413172D

 28 28  0  0  0  0  0  0  0  0999 V2000
    5.7099    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3472    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3472    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3472    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5596    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9845    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4094    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4094    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1969    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9845    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6218    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6218    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8342    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8342    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0467    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0467    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.3257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.3257    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 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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (406)
420

>  <Formula> (406)
C21H30Cl2N2O3

>  <MolWeight> (406)
429.3805

>  <Cat> (406)
S8324

>  <Name> (406)
ZK756326 2HCl

>  <Synonyms> (406)
N/A

>  <Target> (406)
CXCR

>  <Form> (406)
Dihydrochloride

>  <CAS> (406)
874911-96-3

>  <URL> (406)
http://www.selleckchem.com/products/zk756326.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    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    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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    6.3000    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
    8.4871    1.4000    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
    3.6373    5.6000    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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    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
    2.4249    7.7000    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
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (407)
421

>  <Formula> (407)
C15H14O6

>  <MolWeight> (407)
290.26806

>  <Cat> (407)
S3974

>  <Name> (407)
(+)-Catechin hydrate

>  <Synonyms> (407)
N/A

>  <Target> (407)
Others

>  <Form> (407)
hydrate 

>  <CAS> (407)
225937-10-0

>  <URL> (407)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
UNC0638.cdx
csChFnd80/03272413172D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0580    2.0976    0.0000 N   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
    4.8455    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9038    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2732    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9732    1.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0364    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 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
 12 18  1  0  0  0  0
 11 15  1  0  0  0  0
  7 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
  8 20  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
  2 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
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (408)
422

>  <Formula> (408)
C30H47N5O2

>  <MolWeight> (408)
509.72648

>  <Cat> (408)
S8071

>  <Name> (408)
UNC0638

>  <Synonyms> (408)
N/A

>  <Target> (408)
Histone Methyltransferase

>  <Form> (408)
Free Base

>  <CAS> (408)
1255580-76-7

>  <URL> (408)
http://www.selleckchem.com/products/unc0638.html

$$$$
LDC4297 (LDC044297).cdx
csChFnd80/03272413172D

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.0621    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    2.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776    4.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6171    2.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4350    3.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6171    4.6393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    6.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    6.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    8.8048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    8.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    9.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   10.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   11.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   10.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    9.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    2.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    2.7795    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4248    4.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    9.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    8.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    7.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    7.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0556    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4263    0.7595    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  1  0  0  0  0
  6  1  1  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  6  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  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
  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 20  1  0  0  0  0
 12 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
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (409)
423

>  <Formula> (409)
C23H28N8O

>  <MolWeight> (409)
432.52142

>  <Cat> (409)
S7992

>  <Name> (409)
LDC4297 (LDC044297)

>  <Synonyms> (409)
N/A

>  <Target> (409)
CDK

>  <Form> (409)
Free Base

>  <CAS> (409)
1453834-21-3

>  <URL> (409)
http://www.selleckchem.com/products/ldc4297-ldc044297.html

$$$$
DAPTA.cdx
csChFnd80/03272413172D

 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> (410)
424

>  <Formula> (410)
C35H56N10O15

>  <MolWeight> (410)
856.87714

>  <Cat> (410)
S8501

>  <Name> (410)
DAPTA

>  <Synonyms> (410)
D-Ala-peptide T-amide, peptide T

>  <Target> (410)
gp120 Bal-CCR5,CM235-CCR5

>  <Form> (410)
free base

>  <CAS> (410)
106362-34-9

>  <URL> (410)
http://www.selleckchem.com/products/dapta.html

$$$$
S3703 Phenethyl alcohol.cdx
csChFnd80/03272413172D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    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
    2.1000    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    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
    4.9000    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
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (411)
425

>  <Formula> (411)
C8H10O

>  <MolWeight> (411)
122.1644

>  <Cat> (411)
S3703

>  <Name> (411)
Phenethyl alcohol

>  <Synonyms> (411)
2-phenylethanol, 2-Phenylethyl alcohol, Benzeneethanol, Phenylethanol

>  <Target> (411)
Others

>  <Form> (411)
free base

>  <CAS> (411)
22258

>  <URL> (411)
http://www.selleckchem.com/products/phenethyl-alcohol.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/03272413172D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.9140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    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
  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
  9 12  1  0  0  0  0
  5 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 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 11  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 12  1  0  0  0  0
M  END
>  <Mol_ID> (412)
426

>  <Formula> (412)
C20H18N4O2S2

>  <MolWeight> (412)
410.51252

>  <Cat> (412)
S8588

>  <Name> (412)
ACSS2 inhibitor

>  <Synonyms> (412)
N/A

>  <Target> (412)
ACSS2

>  <Form> (412)
free base

>  <CAS> (412)
508186-14-9

>  <URL> (412)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
OSS_128167.cdx
csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  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  9  1  0  0  0  0
  4 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (413)
428

>  <Formula> (413)
C19H14N2O6

>  <MolWeight> (413)
366.32426

>  <Cat> (413)
S8627

>  <Name> (413)
OSS-128167

>  <Synonyms> (413)
SIRT6-IN-1

>  <Target> (413)
SIRT6,SIRT1,SIRT2

>  <Form> (413)
free base

>  <CAS> (413)
887686-02-4

>  <URL> (413)
http://www.selleckchem.com/products/oss-128167.html

$$$$
S3681.cdx
csChFnd80/03272413172D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.1163    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    1.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6876    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    5.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9258    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1595    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5979    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7836    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0076    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028    2.1107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4460    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1929    0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6314    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8651    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3036    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 14  1  6  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 32  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  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (414)
429

>  <Formula> (414)
C31H52O3

>  <MolWeight> (414)
472.74278

>  <Cat> (414)
S3681

>  <Name> (414)
Vitamin E Acetate

>  <Synonyms> (414)
Tocopherol acetate

>  <Target> (414)
Others

>  <Form> (414)
free base

>  <CAS> (414)
58-95-7

>  <URL> (414)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S5144 Neferine.cdx
csChFnd80/03272413172D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    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
    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  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    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
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  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
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    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
    7.2746    9.1000    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
   10.9119    8.4000    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
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
   14.5492    4.9000    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  6  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 29  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (415)
430

>  <Formula> (415)
C38H44N2O6

>  <MolWeight> (415)
624.76576

>  <Cat> (415)
S5144

>  <Name> (415)
Neferine

>  <Synonyms> (415)
(R)-1,2-Dimethoxyaporphine

>  <Target> (415)
Others

>  <Form> (415)
free base

>  <CAS> (415)
2292-16-2

>  <URL> (415)
http://www.selleckchem.com/products/neferine.html

$$$$
S4792 N-Acetylneuraminic acid.cdx
csChFnd80/03272413172D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8715    4.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.8166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0765    3.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    5.9137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6340    2.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4240    4.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    2.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0767    6.6095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6518    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    8.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    6.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    5.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
>  <Mol_ID> (416)
431

>  <Formula> (416)
C11H19NO9

>  <MolWeight> (416)
309.26986

>  <Cat> (416)
S4792

>  <Name> (416)
N-Acetylneuraminic acid

>  <Synonyms> (416)
Neu5Ac, NeuAc, Acido aceneuramico, Acide aceneuramique, Acidium aceneuramicum, Sialic acid

>  <Target> (416)
Others

>  <Form> (416)
free base

>  <CAS> (416)
131-48-6

>  <URL> (416)
http://www.selleckchem.com/products/n-acetylneuraminic-acid.html

$$$$
S5168 Anthraquinone.cdx
csChFnd80/03272413172D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4401    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (417)
432

>  <Formula> (417)
C14H8O2

>  <MolWeight> (417)
208.21212

>  <Cat> (417)
S5168

>  <Name> (417)
Anthraquinone

>  <Synonyms> (417)
Anthradione, anthracenedione, dioxoanthracene

>  <Target> (417)
Others

>  <Form> (417)
free base

>  <CAS> (417)
84-65-1

>  <URL> (417)
http://www.selleckchem.com/products/anthraquinone.html

$$$$
S5208 Ciprofloxacin hydrochloride hydrate.cdx
csChFnd80/03272413172D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0623    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    5.4045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    4.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    0.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    1.5764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  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
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (418)
433

>  <Formula> (418)
C17H21ClFN3O4

>  <MolWeight> (418)
385.8177432

>  <Cat> (418)
S5208

>  <Name> (418)
Ciprofloxacin hydrochloride hydrate

>  <Synonyms> (418)
Ciloxan, Ceprimax, Oftacilox

>  <Target> (418)
Anti-infection

>  <Form> (418)
hydrochloride hydrate

>  <CAS> (418)
86393-32-0

>  <URL> (418)
http://selleckchem.com/products/ciprofloxacin-hydrochloride-hydrate.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/03272413172D

 56 59  0  0  0  0  0  0  0  0999 V2000
   25.8373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144    4.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829    4.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829    3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144    2.6279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9503    2.2376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6188    2.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7959    1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6188    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9503    0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8602    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1917    3.0605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1917    4.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8602    4.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    5.2834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1862    4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1230    5.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8168    4.2928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8800    3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    5.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3111    1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153    3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0195    5.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    7.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0860    4.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2237    7.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6558    4.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4787    5.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6558    7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    6.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0869    3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1534    2.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4515    3.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.3851    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7497    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8827    1.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2473    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6784    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1809    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0431    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   31.3253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   31.3253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
  1  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  4 18  1  0  0  0  0
 19 16  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 19  1  0  0  0  0
 18 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 18  1  0  0  0  0
 28 26  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 28 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 28  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (419)
434

>  <Formula> (419)
C40H52Cl2N8O6

>  <MolWeight> (419)
811.79688

>  <Cat> (419)
S5062

>  <Name> (419)
Daclatasvir Digydrochloride

>  <Synonyms> (419)
N/A

>  <Target> (419)
HCV Protease

>  <Form> (419)
dihydrochloride 

>  <CAS> (419)
1009119-65-6

>  <URL> (419)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/03272413172D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7918    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    1.4888    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (420)
435

>  <Formula> (420)
C19H14ClNO4

>  <MolWeight> (420)
355.77176

>  <Cat> (420)
S5249

>  <Name> (420)
Coptisine chloride

>  <Synonyms> (420)
Q-100696, NSC-119754

>  <Target> (420)
Others

>  <Form> (420)
chloride 

>  <CAS> (420)
6020-18-4

>  <URL> (420)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/03272413172D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  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
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 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
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (421)
436

>  <Formula> (421)
C20H20N8Na2O5

>  <MolWeight> (421)
498.40294

>  <Cat> (421)
S5097

>  <Name> (421)
Methotrexate disodium

>  <Synonyms> (421)
N/A

>  <Target> (421)
DHFR,Dehydrogenase

>  <Form> (421)
disodium salt

>  <CAS> (421)
7413-34-5

>  <URL> (421)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/03272413172D

 33 34  0  0  0  0  0  0  0  0999 V2000
   10.8839    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    1.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653    3.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    3.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    3.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0963    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    2.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994    4.2014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3068    2.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    5.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0963    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1566    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3691    4.1940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1574    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7323    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9494    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4586    4.3084    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
 13  1  1  0  0  0  0
  6  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  4  2  0  0  0  0
 11  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
 21  5  1  0  0  0  0
 18  6  2  0  0  0  0
  7 10  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 19 10  2  0  0  0  0
 14 11  1  0  0  0  0
 30 11  1  0  0  0  0
 31 11  1  0  0  0  0
 15 12  2  0  0  0  0
 17 13  1  0  0  0  0
 20 13  2  0  0  0  0
 32 15  1  0  0  0  0
 22 17  1  0  0  0  0
 24 22  1  0  0  0  0
 23 26  1  0  0  0  0
 25 23  1  0  0  0  0
 23 27  2  0  0  0  0
 28 24  1  0  0  0  0
 29 24  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (422)
437

>  <Formula> (422)
C20H20FKN6O5

>  <MolWeight> (422)
482.5067032

>  <Cat> (422)
S5245

>  <Name> (422)
Raltegravir potassium

>  <Synonyms> (422)
N/A

>  <Target> (422)
Integrase,HIV Protease

>  <Form> (422)
potassium salt

>  <CAS> (422)
871038-72-1

>  <URL> (422)
http://selleckchem.com/products/raltegravir-potassium.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.5635    5.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    4.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6268    4.4833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9350    5.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    3.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806    4.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    2.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (423)
438

>  <Formula> (423)
C10H13FN2O5

>  <MolWeight> (423)
260.2190232

>  <Cat> (423)
S5307

>  <Name> (423)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (423)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Target> (423)
HCV Protease

>  <Form> (423)
free base

>  <CAS> (423)
863329-66-2

>  <URL> (423)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/03272413172D

 65 70  0  0  0  0  0  0  0  0999 V2000
    4.8501    2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    3.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.5058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    7.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    8.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    8.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    9.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   10.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   10.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    9.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1013    8.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    9.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925    7.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0150    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3464    5.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3868    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0958    7.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7643    8.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183    5.8965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1510    4.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    4.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9835    5.8965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8510    6.7197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8510    8.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0631    8.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0631   10.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8510   10.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8510   12.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385   10.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385    8.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3150    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6062    7.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9376    8.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9781    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6869    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3554    5.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3093    7.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3499    6.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0587    5.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6814    7.1229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8139    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8139    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0264    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0264    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8139    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6016    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6016    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2389    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2389    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4512    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6016    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9466    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5139    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1139    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6386   13.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0634   13.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8510   13.7195    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 20 25  1  0  0  0  0
 26 23  1  1  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 34 35  1  0  0  0  0
 36 34  1  0  0  0  0
 37 36  2  0  0  0  0
 31 37  1  0  0  0  0
 30 26  1  0  0  0  0
 29 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 40  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
 44 41  1  0  0  0  0
 45 44  1  0  0  0  0
 45 46  2  0  0  0  0
 47 45  1  6  0  0  0
 48 47  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  0  0  0  0
 50 51  1  6  0  0  0
 52 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  2  0  0  0  0
 50 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 49 59  2  0  0  0  0
 48 60  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 47 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
>  <Mol_ID> (424)
439

>  <Formula> (424)
C50H67N7O8

>  <MolWeight> (424)
894.10908

>  <Cat> (424)
S5403

>  <Name> (424)
Ombitasvir(ABT-267)

>  <Synonyms> (424)
N/A

>  <Target> (424)
HCV Protease

>  <Form> (424)
free base

>  <CAS> (424)
1258226-87-7

>  <URL> (424)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/03272413172D

 56 63  0  0  0  0  0  0  0  0999 V2000
    7.6956    2.6203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9062    1.9171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1169    1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5168    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092    3.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2031    0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795   10.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   11.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   11.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   10.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   11.0686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   12.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490   13.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   13.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   12.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821    7.1915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1348    7.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4919    8.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945    9.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1963   11.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8506   11.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8513   12.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956   13.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5485   13.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5418   12.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8415    9.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1912   10.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5377   11.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5359   10.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1783    8.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8322    8.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.2563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2679    2.6280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9138    1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573    3.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    7.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903    9.0252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5120    7.3137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    6.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906    4.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359    5.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789    5.9573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6942    8.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2800    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    9.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628    2.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972    3.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    5.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    7.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    8.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    0.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    6.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
  2  7  2  0  0  0  0
 28 29  2  0  0  0  0
 14 15  2  0  0  0  0
 29 30  1  0  0  0  0
 15 10  1  0  0  0  0
 30 31  2  0  0  0  0
  5  4  1  0  0  0  0
 31 32  1  0  0  0  0
 13 16  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
  3  5  1  0  0  0  0
  9 17  2  0  0  0  0
  8  9  1  0  0  0  0
  1  2  1  0  0  0  0
 18 19  1  6  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  1  0  0  0  0
 22 29  1  0  0  0  0
 10 11  2  0  0  0  0
  2  3  1  0  0  0  0
 22 23  2  0  0  0  0
 11 12  1  0  0  0  0
 23 24  1  0  0  0  0
  2  6  2  0  0  0  0
 24 25  2  0  0  0  0
 12 13  2  0  0  0  0
 25 26  1  0  0  0  0
  4  3  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 35 37  1  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
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 40  1  0  0  0  0
 40 45  1  0  0  0  0
 45 18  1  0  0  0  0
 18 46  1  0  0  0  0
 46 44  1  0  0  0  0
 39 47  1  0  0  0  0
 34 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 39  8  1  6  0  0  0
 51 52  1  0  0  0  0
 47 53  1  0  0  0  0
 52 53  1  0  0  0  0
 35 54  1  0  0  0  0
 54  1  1  0  0  0  0
 54 55  2  0  0  0  0
 44 56  1  6  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 35 36  1  6  0  0  0
M  END
>  <Mol_ID> (425)
440

>  <Formula> (425)
C40H43N7O7S

>  <MolWeight> (425)
765.87712

>  <Cat> (425)
S5404

>  <Name> (425)
Paritaprevir(ABT-450)

>  <Synonyms> (425)
N/A

>  <Target> (425)
HCV Protease

>  <Form> (425)
free base

>  <CAS> (425)
1216941-48-8

>  <URL> (425)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S4890 Bifendate.cdx
csChFnd80/03272413172D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8550    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    7.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    7.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    4.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    9.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    9.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    8.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909    7.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    5.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4088    2.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2195    3.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    4.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   11.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    0.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   12.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    7.1320    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
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (426)
441

>  <Formula> (426)
C20H18O10

>  <MolWeight> (426)
418.35092

>  <Cat> (426)
S4890

>  <Name> (426)
Bifendate

>  <Synonyms> (426)
N/A

>  <Target> (426)
Reverse Transcriptase

>  <Form> (426)
free base

>  <CAS> (426)
73536-69-3

>  <URL> (426)
http://selleckchem.com/products/bifendate.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/03272413172D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (427)
442

>  <Formula> (427)
C10H16N5O8P

>  <MolWeight> (427)
365.236501

>  <Cat> (427)
S5284

>  <Name> (427)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (427)
5'-Adenylic acid, 5'-AMP

>  <Target> (427)
AMPK

>  <Form> (427)
hydrate 

>  <CAS> (427)
18422-05-4

>  <URL> (427)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5311 Pyridoxal phosphate.cdx
csChFnd80/03272413172D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0545    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    2.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    2.8369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    4.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    2.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    4.9150    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
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  2  0  0  0  0
  1 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 14  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (428)
443

>  <Formula> (428)
C8H10NO6P

>  <MolWeight> (428)
247.141861

>  <Cat> (428)
S5311

>  <Name> (428)
Pyridoxal phosphate

>  <Synonyms> (428)
pyridoxal 5'-phosphate, PAL-P, PLP, Vitamin B6 phosphate

>  <Target> (428)
Vitamin

>  <Form> (428)
free base

>  <CAS> (428)
54-47-7

>  <URL> (428)
http://selleckchem.com/products/pyridoxal-phosphate.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/03272413172D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
  9  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
  7 29  1  0  0  0  0
 29 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 10  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 27 25  2  0  0  0  0
 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (429)
444

>  <Formula> (429)
C26H27N3O5S

>  <MolWeight> (429)
493.57468

>  <Cat> (429)
S5402

>  <Synonyms> (429)
N/A

>  <Target> (429)
HCV Protease

>  <Form> (429)
free base

>  <CAS> (429)
1132935-63-7

>  <URL> (429)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5483 Trimethobenzamide Hydrochloride.cdx
csChFnd80/03272413172D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.8383    4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    4.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    6.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    4.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    4.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8893    2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    4.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1064    2.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3312    2.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5541    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7602    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9747    2.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9747    4.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1849    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769    0.3707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (430)
445

>  <Formula> (430)
C21H29ClN2O5

>  <MolWeight> (430)
424.91836

>  <Cat> (430)
S5483

>  <Name> (430)
Tribenzagan Hydrochloride

>  <Synonyms> (430)
Tribenzagan Hydrochloride

>  <Target> (430)
Others

>  <Form> (430)
hydrochloride 

>  <CAS> (430)
554-92-7

>  <URL> (430)
http://selleckchem.com/products/trimethobenzamide-hydrochloride.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/03272413172D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5166    5.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  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
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (431)
446

>  <Formula> (431)
C12H22ClN

>  <MolWeight> (431)
215.76278

>  <Cat> (431)
S5484

>  <Name> (431)
Rimantadine Hydrochloride

>  <Synonyms> (431)
N/A

>  <Target> (431)
DNA/RNA Synthesis

>  <Form> (431)
hydrochloride 

>  <CAS> (431)
1501-84-4

>  <URL> (431)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/03272413172D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    8.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    5.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    5.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    9.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    4.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    5.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   11.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9130    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (432)
447

>  <Formula> (432)
C14H18N6O

>  <MolWeight> (432)
286.33232

>  <Cat> (432)
S5215

>  <Name> (432)
Abacavir

>  <Synonyms> (432)
N/A

>  <Target> (432)
Reverse Transcriptase

>  <Form> (432)
free base

>  <CAS> (432)
136470-78-5

>  <URL> (432)
http://selleckchem.com/products/abacavir.html

$$$$
S5246 Entecavir.cdx
csChFnd80/03272413172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.9772    5.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    4.0227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7872    6.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    3.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    7.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    7.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751    2.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8880    4.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508    1.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1966    7.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    9.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9159    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    0.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  6  0  0  0
 12 14  1  0  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
>  <Mol_ID> (433)
448

>  <Formula> (433)
C12H15N5O3

>  <MolWeight> (433)
277.2792

>  <Cat> (433)
S5246

>  <Name> (433)
Entecavir

>  <Synonyms> (433)
N/A

>  <Target> (433)
Reverse Transcriptase

>  <Form> (433)
free base

>  <CAS> (433)
142217-69-4

>  <URL> (433)
http://selleckchem.com/products/entecavir.html

$$$$
S5250 Darunavir.cdx
csChFnd80/03272413172D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8415    5.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    6.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603    2.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2667    5.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    1.2620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1166    1.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4782    2.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4782    3.8364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    2.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    7.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    8.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2593    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    0.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    5.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    3.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    5.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5499    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    8.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   10.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    8.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6861    8.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423    3.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2811    0.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 14  1  2  0  0  0  0
 15  1  2  0  0  0  0
  5  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  8  1  0  0  0  0
 13  3  1  0  0  0  0
 19  3  2  0  0  0  0
  4  7  1  0  0  0  0
  6  4  1  0  0  0  0
 26  4  1  0  0  0  0
  4 39  1  1  0  0  0
 11  5  1  0  0  0  0
 18  6  1  0  0  0  0
  6 40  1  1  0  0  0
  6  9  1  0  0  0  0
  7 13  1  6  0  0  0
 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  2  0  0  0  0
 12 11  1  0  0  0  0
 11 24  1  6  0  0  0
 12 20  1  6  0  0  0
 31 16  1  0  0  0  0
 18 30  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 23 29  2  0  0  0  0
 25 23  1  0  0  0  0
 28 23  1  0  0  0  0
 30 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  2  0  0  0  0
 37 33  1  0  0  0  0
 36 38  1  0  0  0  0
 38 37  2  0  0  0  0
M  END
>  <Mol_ID> (434)
449

>  <Formula> (434)
C27H37N3O7S

>  <MolWeight> (434)
547.66358

>  <Cat> (434)
S5250

>  <Name> (434)
Darunavir

>  <Synonyms> (434)
TMC114

>  <Target> (434)
HIV Protease

>  <Form> (434)
free base

>  <CAS> (434)
206361-99-1

>  <URL> (434)
http://selleckchem.com/products/darunavir.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/03272413172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (435)
450

>  <Formula> (435)
C10H15N5O5

>  <MolWeight> (435)
285.2566

>  <Cat> (435)
S5297

>  <Name> (435)
Vidarabine monohydrate

>  <Synonyms> (435)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (435)
DNA/RNA Synthesis

>  <Form> (435)
hydrate 

>  <CAS> (435)
24356-66-9

>  <URL> (435)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5499 Amantadine.cdx
csChFnd80/03272413172D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.3187    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    4.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (436)
451

>  <Formula> (436)
C10H17N

>  <MolWeight> (436)
151.24868

>  <Cat> (436)
S5499

>  <Name> (436)
Amantadine

>  <Synonyms> (436)
1-Adamantanamine, 1-Adamantylamine, 1-Aminoadamantane

>  <Target> (436)
Anti-infection

>  <Form> (436)
free base

>  <CAS> (436)
768-94-5

>  <URL> (436)
http://selleckchem.com/products/amantadine.html

$$$$
S3805 Stevioside.cdx
csChFnd80/03272413172D

 58 64  0  0  0  0  0  0  0  0999 V2000
   10.1410    8.2935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9860    8.9824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3041    8.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4407    7.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1327    6.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326    8.3079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9943   10.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2928   10.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7876    9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9986    6.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    6.9734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6780    8.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7412   11.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902    6.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5145    8.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4208   13.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5356    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    5.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7273   14.3709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8236   13.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    4.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3540   14.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4556   15.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5906   14.3823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1686    3.6732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6506   15.6206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8873   15.5943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1364   16.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0517   14.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    3.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    2.4791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4179   16.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579   15.6293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6252   16.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1098   13.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.4412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1655    1.2516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2662    2.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7145   18.0358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5642   16.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5489   14.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6953    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2925   18.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4524   19.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   16.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   19.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4140   20.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9773    7.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387    9.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3902    5.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    5.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555    3.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1511    9.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  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
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  1  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 15 19  1  6  0  0  0
 16 18  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
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 22  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 27 34  1  0  0  0  0
 28 35  1  6  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 32 39  1  6  0  0  0
 33 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  6  0  0  0
 37 43  1  0  0  0  0
 37 44  1  1  0  0  0
 38 45  1  1  0  0  0
 38 43  1  0  0  0  0
 40 46  1  0  0  0  0
 40 47  1  1  0  0  0
 41 48  1  1  0  0  0
 41 46  1  0  0  0  0
 43 49  1  6  0  0  0
 44 50  1  0  0  0  0
 46 51  1  6  0  0  0
 47 52  1  0  0  0  0
  2 53  1  1  0  0  0
  6 54  1  6  0  0  0
 15 55  1  0  0  0  0
 11 56  1  1  0  0  0
 19 57  2  0  0  0  0
  9 58  2  0  0  0  0
M  END
>  <Mol_ID> (437)
452

>  <Formula> (437)
C38H60O18

>  <MolWeight> (437)
804.8722

>  <Cat> (437)
S3805

>  <Name> (437)
Stevioside

>  <Synonyms> (437)
N/A

>  <Target> (437)
Others

>  <Form> (437)
free base

>  <CAS> (437)
57817-89-7

>  <URL> (437)
http://selleckchem.com/products/stevioside.html

$$$$
S5423 4-Chloro-2-(trifluoroacetyl)aniline hydrochloride.cdx
csChFnd80/03272413172D

 15 14  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
    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 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    2.1000    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
    5.3286    4.8156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    3.2569    0.0000 F   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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4714    1.1636    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  2  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 12  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
>  <Mol_ID> (438)
453

>  <Formula> (438)
C8H6Cl2F3NO

>  <MolWeight> (438)
260.0405496

>  <Cat> (438)
S5423

>  <Name> (438)
4-Chloro-2-(trifluoroacetyl)aniline hydrochl

>  <Synonyms> (438)
N/A

>  <Target> (438)
Reverse Transcriptase

>  <Form> (438)
hydrochloride 

>  <CAS> (438)
173676-59-0

>  <URL> (438)
http://selleckchem.com/products/4-chloro-2-trifluoroacetyl-aniline-hydrochloride.html

$$$$
S5435 Quinacrine Dihydrochloride Dihydrate.cdx
csChFnd80/03272413172D

 32 30  0  0  0  0  0  0  0  0999 V2000
   14.9307    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1328    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9307    4.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1225    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3504    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6977    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    4.9126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9050    0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5602    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3713    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    6.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5473    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7684    2.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5512    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9805    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    0.0514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.7918    4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    4.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2090    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3811    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2095    6.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (439)
454

>  <Formula> (439)
C23H36Cl3N3O3

>  <MolWeight> (439)
508.90924

>  <Cat> (439)
S5435

>  <Name> (439)
Quinacrine Dihydrochloride Dihydrate

>  <Synonyms> (439)
Mepacrine Dihydrochloride Dihydrate

>  <Target> (439)
Others

>  <Form> (439)
dihydrochloride, dihydrate

>  <CAS> (439)
6151-30-0

>  <URL> (439)
http://selleckchem.com/products/quinacrine-dihydrochloride-dihydrate.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/03272413172D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    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
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  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
    9.6995    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
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    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
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (440)
455

>  <Formula> (440)
C21H20O12

>  <MolWeight> (440)
464.3763

>  <Cat> (440)
S5453

>  <Name> (440)
Hyperoside

>  <Synonyms> (440)
Hyperin, Quercetin 3-galactoside

>  <Target> (440)
Others

>  <Form> (440)
free base

>  <CAS> (440)
482-36-0

>  <URL> (440)
http://selleckchem.com/products/hyperoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/03272413172D

 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258    7.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1259    6.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    3.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2685    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2685    2.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4837    1.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6956    2.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9036    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002   10.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3387    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5510    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7635    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9759    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    6.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886    8.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9782    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6138    8.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6133    5.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 20  1  6  0  0  0
 17 20  1  1  0  0  0
 31 32  1  0  0  0  0
 15 31  1  1  0  0  0
 18 33  1  6  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 36 37  1  0  0  0  0
 19 34  1  1  0  0  0
 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (441)
456

>  <Formula> (441)
C29H36O15

>  <MolWeight> (441)
624.58714

>  <Cat> (441)
S5458

>  <Name> (441)
Verbascoside

>  <Synonyms> (441)
Acteoside, Kusaginin

>  <Target> (441)
Immunology & Inflammation related

>  <Form> (441)
free base

>  <CAS> (441)
61276-17-3

>  <URL> (441)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.0753    6.9721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2715    6.2815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0753    8.3993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7964    6.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    4.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855    6.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263    8.8749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2416    9.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814    4.1764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4855    8.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   10.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814    2.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6924    4.8756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6945    2.0898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8905    4.1838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6924    6.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9096    2.7914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6945    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1090    4.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1093    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9141    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    5.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    9.7879    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  1  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  1  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
 11  5  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  1  0  0  0
 18 20  1  0  0  0  0
 20 23  1  6  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (442)
457

>  <Formula> (442)
C15H22O9

>  <MolWeight> (442)
346.32978

>  <Cat> (442)
S5459

>  <Name> (442)
Aucubin

>  <Synonyms> (442)
Rhinanthin

>  <Target> (442)
Immunology & Inflammation related

>  <Form> (442)
free base

>  <CAS> (442)
479-98-1

>  <URL> (442)
http://selleckchem.com/products/aucubin.html

$$$$
S5463 Curcurbitacin IIA.cdx
csChFnd80/03272413172D

 43 46  0  0  0  0  0  0  0  0999 V2000
    7.3051    4.0744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3051    5.5102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8640    4.0922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6436    1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847    3.3922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6436    3.3922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6691    5.9051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8640    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847    6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6513    7.2513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6691    3.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4411    4.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8640    1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    4.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    1.9744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0847    1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    3.3922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8538    7.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9026    7.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    6.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    7.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4974    7.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9026    5.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538    9.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0564    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3769    7.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    2.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    6.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8231    4.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640    2.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3129    7.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1487    8.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1051    7.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9949    5.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0538    5.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    6.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847    4.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 28  1  6  0  0  0
  7  2  1  0  0  0  0
 10  2  1  0  0  0  0
  2 29  1  1  0  0  0
  3  5  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3 32  1  1  0  0  0
  4 14  2  0  0  0  0
  9  4  1  0  0  0  0
  6  4  1  0  0  0  0
 17  5  1  0  0  0  0
  5 43  1  1  0  0  0
 15  6  1  0  0  0  0
  6 42  1  6  0  0  0
 11  7  1  0  0  0  0
  7 41  1  6  0  0  0
 13  7  1  0  0  0  0
 21  8  2  0  0  0  0
  8 10  1  0  0  0  0
 16  9  1  0  0  0  0
 35  9  1  0  0  0  0
 36  9  1  0  0  0  0
 19 11  1  0  0  0  0
 11 27  1  1  0  0  0
 37 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 30  1  6  0  0  0
 14 17  1  0  0  0  0
 18 15  1  0  0  0  0
 16 31  1  6  0  0  0
 16 18  1  0  0  0  0
 18 34  1  1  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
 20 22  1  0  0  0  0
 24 20  2  0  0  0  0
 38 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 33  1  0  0  0  0
 39 23  1  0  0  0  0
 40 23  1  0  0  0  0
 33 26  1  0  0  0  0
M  END
>  <Mol_ID> (443)
458

>  <Formula> (443)
C32H50O8

>  <MolWeight> (443)
562.7346

>  <Cat> (443)
S5463

>  <Name> (443)
Curcurbitacin IIA

>  <Synonyms> (443)
Hemslecin A, Dihydrocucurbitacin Q1

>  <Target> (443)
Immunology & Inflammation related

>  <Form> (443)
free base

>  <CAS> (443)
58546-34-2

>  <URL> (443)
http://selleckchem.com/products/curcurbitacin-iia.html

$$$$
S5524 Spermine, Tetrahydrochloride.cdx
csChFnd80/03272413172D

 18 13  0  0  0  0  0  0  0  0999 V2000
    7.2854    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    0.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7543    0.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   12.4728    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
  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
M  END
>  <Mol_ID> (444)
459

>  <Formula> (444)
C10H30Cl4N4

>  <MolWeight> (444)
348.184

>  <Cat> (444)
S5524

>  <Name> (444)
Spermine Tetrahydrochloride

>  <Synonyms> (444)
Gerontine tetrahydrochloride, Neuridine tetrahydrochloride, Musculamine tetrahydrochloride

>  <Target> (444)
Others

>  <Form> (444)
tetrahydrochloride 

>  <CAS> (444)
306-67-2

>  <URL> (444)
http://selleckchem.com/products/spermine-tetrahydrochloride.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/03272413172D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.0204    0.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3892    0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1558    2.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8787    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491    4.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    4.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    4.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    4.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    5.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    7.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    7.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518    9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    9.3866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    8.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    2.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    4.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   10.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   10.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603    1.8077    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
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  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
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  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
 18 22  1  0  0  0  0
 13 23  2  0  0  0  0
 16 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 31  1  0  0  0  0
 21 32  2  0  0  0  0
 21 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (445)
460

>  <Formula> (445)
C24H26N4O5S

>  <MolWeight> (445)
482.55204

>  <Cat> (445)
S5552

>  <Name> (445)
Amenamevir

>  <Synonyms> (445)
ASP2151

>  <Form> (445)
free base

>  <CAS> (445)
841301-32-4

>  <URL> (445)
http://selleckchem.com/products/amenamevir.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/03272413172D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0955   14.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955   17.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9166   18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   15.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   13.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9155   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5309   18.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3288   16.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5717   18.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   14.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3415   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7109   19.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8633   19.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9075   15.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5696   20.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8763   20.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9075   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   14.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0035   21.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4859   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2690   10.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519    9.8138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   10.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0519    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4133    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4133    7.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    7.0080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    7.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2088    5.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    9.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5577    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    4.2025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    4.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3406    2.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7746    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    2.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2804    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4975    1.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9193    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    2.1011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0637    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5586   16.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2136   14.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   11.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 70  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 71  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 72  1  1  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
 33 36  1  1  0  0  0
 33 34  1  0  0  0  0
 34 37  1  6  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  6  0  0  0
 42 45  1  1  0  0  0
 42 43  1  0  0  0  0
 43 46  1  6  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  6  0  0  0
 51 54  1  1  0  0  0
 51 52  1  0  0  0  0
 52 55  1  6  0  0  0
 53 56  1  0  0  0  0
 57 55  1  1  0  0  0
 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
 57 60  1  0  0  0  0
 57 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  6  0  0  0
 62 65  1  0  0  0  0
 62 66  1  1  0  0  0
 63 67  1  1  0  0  0
 63 65  1  0  0  0  0
 65 68  1  6  0  0  0
 66 69  1  0  0  0  0
M  END
>  <Mol_ID> (446)
461

>  <Formula> (446)
C49H76O20

>  <MolWeight> (446)
985.11574

>  <Cat> (446)
S5554

>  <Name> (446)
Lanatoside C

>  <Synonyms> (446)
N/A

>  <Target> (446)
ATPase

>  <Form> (446)
free base

>  <CAS> (446)
17575-22-3

>  <URL> (446)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/03272413172D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (447)
462

>  <Formula> (447)
C9H14ClN3O5

>  <MolWeight> (447)
279.67756

>  <Cat> (447)
S5582

>  <Name> (447)
Cytarabine hydrochloride

>  <Synonyms> (447)
N/A

>  <Target> (447)
DNA/RNA Synthesis

>  <Form> (447)
hydrochloride 

>  <CAS> (447)
69-74-9

>  <URL> (447)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5596 (1S)-(-)-¦Á-Pinene.cdx
csChFnd80/03272413172D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1829    1.8303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1320    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    3.0775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1661    5.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    5.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  6  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (448)
463

>  <Formula> (448)
C10H16

>  <MolWeight> (448)
136.23404

>  <Cat> (448)
S5596

>  <Name> (448)
(1S)-(-)-¦Á-Pinene

>  <Synonyms> (448)
N/A

>  <Target> (448)
Others

>  <Form> (448)
free base

>  <CAS> (448)
785-26-4

>  <URL> (448)
http://selleckchem.com/products/1s-alpha-pinene.html

$$$$
S5630 L-lysine.cdx
csChFnd80/03272413172D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    3.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (449)
464

>  <Formula> (449)
C6H14N2O2

>  <MolWeight> (449)
146.18756

>  <Cat> (449)
S5630

>  <Name> (449)
L-lysine

>  <Synonyms> (449)
N/A

>  <Target> (449)
Others

>  <Form> (449)
free base

>  <CAS> (449)
56-87-1

>  <URL> (449)
http://selleckchem.com/products/l-proline.html

$$$$
S4984 2,2'-Cyclouridine.cdx
csChFnd80/03272413172D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.2023    2.9652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0515    1.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5446    3.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    3.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    1.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2507    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    4.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    2.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1228    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    2.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489    4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.2716    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  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (450)
465

>  <Formula> (450)
C9H10N2O5

>  <MolWeight> (450)
226.1861

>  <Cat> (450)
S4984

>  <Name> (450)
2,2'-Cyclouridine

>  <Target> (450)
Others

>  <Form> (450)
free base

>  <CAS> (450)
3736-77-4

>  <URL> (450)
http://selleckchem.com/products/2-2-cyclouridine.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/03272413172D

 40 43  0  0  0  0  0  0  0  0999 V2000
   12.1246    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9744    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9744    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    7.6998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9744    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3331    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024    0.4164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4024    1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4657    2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1867    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7948    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3135    4.2145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (451)
466

>  <Formula> (451)
C28H23ClF3N7O

>  <MolWeight> (451)
565.9767296

>  <Cat> (451)
S5205

>  <Name> (451)
Nilotinib hydrochloride

>  <Synonyms> (451)
AMN-107 HCl

>  <Target> (451)
Bcr-Abl

>  <Form> (451)
hydrochloride 

>  <CAS> (451)
923288-95-3

>  <URL> (451)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/03272413172D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    8.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    7.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8047    7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    8.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730   10.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    9.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625    6.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    6.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    3.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9729    4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    5.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045    2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890    5.0733    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  6  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  3 32  1  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  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
  9 13  1  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
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 18 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  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (452)
467

>  <Formula> (452)
C23H28O8

>  <MolWeight> (452)
432.46362

>  <Cat> (452)
S5373

>  <Name> (452)
Pseudolaric Acid B

>  <Synonyms> (452)
N/A

>  <Target> (452)
p38

>  <Form> (452)
S5369

>  <CAS> (452)
82508-31-4 

>  <URL> (452)
http://selleckchem.com/products/.html

$$$$
S5393 Cyclofenil.cdx
csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3129    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    7.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    7.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    7.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826    7.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    6.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4102    6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.9160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5913    7.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4102    5.0376    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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  2  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  1  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
 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
M  END
>  <Mol_ID> (453)
468

>  <Formula> (453)
C23H24O4

>  <MolWeight> (453)
364.43426

>  <Cat> (453)
S5393

>  <Name> (453)
Cyclofenil

>  <Synonyms> (453)
F-6066; H-3452

>  <Target> (453)
estrogen receptor

>  <Form> (453)
free base

>  <CAS> (453)
2624-43-3

>  <URL> (453)
http://selleckchem.com/products/.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/03272413172D

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.7628   11.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3598   12.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   10.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752   10.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   12.8278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3575   11.4668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1906   11.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   14.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   12.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   10.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957   10.3813    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1906   12.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   15.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177   11.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957    8.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6188    8.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   13.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   10.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9092    6.9507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5050    6.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3011    6.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9092    8.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9092    5.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8302   10.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   11.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   12.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8302   13.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177   12.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    2.7891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2956    3.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111    2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    4.5416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2934    3.1805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1265    2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    5.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419    3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1265    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5547    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    5.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    1.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  6  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  2  0  0  0  0
 14 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 14  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 45  1  6  0  0  0
 34 38  1  0  0  0  0
 34 36  1  0  0  0  0
 34 46  1  1  0  0  0
 35 39  1  0  0  0  0
 35 40  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 42  1  0  0  0  0
M  END
>  <Mol_ID> (454)
469

>  <Formula> (454)
C34H48N2O10S

>  <MolWeight> (454)
676.81732

>  <Cat> (454)
S5493

>  <Name> (454)
Atropine sulfate

>  <Synonyms> (454)
Sulfatropinol

>  <Target> (454)
Muscarinic AChR

>  <Form> (454)
sulfate 

>  <CAS> (454)
 55-48-1

>  <URL> (454)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    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
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3410    2.2305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    3.1246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2395    1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    4.2571    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  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
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  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
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (455)
470

>  <Formula> (455)
C10H7N3O4S

>  <MolWeight> (455)
265.24528

>  <Cat> (455)
S5394

>  <Name> (455)
 Tizoxanide

>  <Target> (455)
HCV Protease

>  <Form> (455)
free base

>  <CAS> (455)
173903-47-4

>  <URL> (455)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5500 Amodiaquine hydrochloride.cdx
csChFnd80/03272413172D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    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    2.8000    0.0000 N   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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    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
    7.2746    2.8000    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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    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
    6.0622    6.3000    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
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   11.2739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   11.2739    0.0000 Cl  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
  7  1  1  0  0  0  0
  2 10  2  0  0  0  0
 11  2  1  0  0  0  0
  2  9  1  0  0  0  0
  5  3  1  0  0  0  0
 16  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  4  2  0  0  0  0
 12  5  1  0  0  0  0
  6 14  2  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
  9 13  2  0  0  0  0
 21  9  1  0  0  0  0
 10 12  1  0  0  0  0
 15 11  1  0  0  0  0
 19 12  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 20 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 15  1  0  0  0  0
 16 18  2  0  0  0  0
 25 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
>  <Mol_ID> (456)
471

>  <Formula> (456)
C20H24Cl3N3O

>  <MolWeight> (456)
428.78306

>  <Cat> (456)
S5500

>  <Name> (456)
Amodiaquine hydrochloride

>  <Synonyms> (456)
N/A

>  <Target> (456)
HnMT

>  <Form> (456)
dihydrochloride 

>  <CAS> (456)
69-44-3

>  <URL> (456)
http://selleckchem.com/products/.html

$$$$
S5065 Ganciclovir sodium.cdx
csChFnd80/03272413172D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.5900    5.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    7.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    5.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    5.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    7.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    7.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    6.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    7.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    9.1865    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7576    3.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5813    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0318    0.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    9.1351    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (457)
472

>  <Formula> (457)
C9H12N5NaO4

>  <MolWeight> (457)
277.21245

>  <Cat> (457)
S5065

>  <Name> (457)
Ganciclovir sodium

>  <Synonyms> (457)
N/A

>  <Target> (457)
others

>  <CAS> (457)
107910-75-8

>  <URL> (457)
http://selleckchem.com/products/.html

$$$$
S9340 Bz-RS-ISer(3-Ph)-Ome.cdx
csChFnd80/03272413172D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 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
    1.2124    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
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    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
   10.9119    2.1000    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
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5  2  1  0  0  0  0
  2 10  1  1  0  0  0
  3  8  1  6  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  9  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 20 13  2  0  0  0  0
 19 14  1  0  0  0  0
 18 15  2  0  0  0  0
 17 22  2  0  0  0  0
 21 18  1  0  0  0  0
 19 21  2  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (458)
473

>  <Formula> (458)
C17H17NO4

>  <MolWeight> (458)
299.32118

>  <Cat> (458)
S9340

>  <Name> (458)
Bz-RS-ISer(3-Ph)-Ome

>  <Form> (458)
free base

>  <CAS> (458)
32981-85-4

$$$$
S9347 Allitol.cdx
csChFnd80/03272413172D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3998    0.0000 O   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
    2.4247    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2743    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    3.4999    0.0000 O   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  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  3  9  1  1  0  0  0
  5 10  1  1  0  0  0
  4 11  1  6  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (459)
474

>  <Formula> (459)
C6H14O6

>  <MolWeight> (459)
182.17176

>  <Cat> (459)
S9347

>  <Name> (459)
Allitol

>  <Form> (459)
free base

>  <CAS> (459)
488-44-8

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/03272413172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    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 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (460)
475

>  <Formula> (460)
C15H24N2O2

>  <MolWeight> (460)
264.36326

>  <Cat> (460)
S9384

>  <Name> (460)
Sophocarpine Monohydrate

>  <Form> (460)
free base

>  <CAS> (460)
 145572-44-7

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/03272413172D

 67 72  0  0  0  0  0  0  0  0999 V2000
    9.6994    9.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6994    8.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    9.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491   13.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   14.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   13.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   16.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   14.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   11.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    9.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6994    1.4000    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
   10.9119    3.5000    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
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    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
    1.2123    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   13.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.3998    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
  5  7  1  1  0  0  0
  1  6  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
  9 14  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
  1 16  1  1  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
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  0  0  0  0
 23 31  1  0  0  0  0
  2 28  1  6  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  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 32 39  2  0  0  0  0
 32 40  1  0  0  0  0
 37 41  1  0  0  0  0
 36 42  1  0  0  0  0
 35 43  1  0  0  0  0
  3 40  1  1  0  0  0
 44 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
 45 50  2  0  0  0  0
 44 51  2  0  0  0  0
 44 52  1  0  0  0  0
 49 53  1  0  0  0  0
 48 54  1  0  0  0  0
 47 55  1  0  0  0  0
  4 52  1  6  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 57 62  2  0  0  0  0
 56 63  2  0  0  0  0
 56 64  1  0  0  0  0
 61 65  1  0  0  0  0
 60 66  1  0  0  0  0
 59 67  1  0  0  0  0
  7 64  1  0  0  0  0
M  END
>  <Mol_ID> (461)
476

>  <Formula> (461)
C41H32O26

>  <MolWeight> (461)
940.67718

>  <Cat> (461)
S9399

>  <Name> (461)
1,2,3,4,6-O-Pentagalloylglucose

>  <Form> (461)
free base

>  <CAS> (461)
14937-32-7

$$$$
S9443 Schisantherin B.cdx
csChFnd80/03272413172D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    7.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    5.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    5.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    7.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    7.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    7.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    8.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    8.2349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9361    7.2416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9274    5.8352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5565    4.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9453    4.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304    3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417    2.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6791    1.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9534    0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595    1.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    2.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    3.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6341    8.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3060    6.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    9.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2423    5.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5059    4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    3.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8285    3.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8874    4.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0921    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6238    5.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
  2  5  1  0  0  0  0
 17 18  2  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
  1  2  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4  3  1  0  0  0  0
 18 22  1  0  0  0  0
  3  1  1  0  0  0  0
 22 23  1  0  0  0  0
  8 14  1  0  0  0  0
 19 24  1  0  0  0  0
  8  9  2  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 24 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  1  0  0  0
 12 13  1  0  0  0  0
 12 29  1  6  0  0  0
 13 15  1  0  0  0  0
 11 30  1  6  0  0  0
 13 31  1  1  0  0  0
  4  7  2  0  0  0  0
 31 32  1  0  0  0  0
  5  6  2  0  0  0  0
 32 33  2  0  0  0  0
 14 15  1  0  0  0  0
 32 34  1  0  0  0  0
  6  9  1  0  0  0  0
 34 35  2  0  0  0  0
 15 16  2  0  0  0  0
 34 36  1  0  0  0  0
  8  7  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (462)
477

>  <Formula> (462)
C28H34O9

>  <MolWeight> (462)
514.56416

>  <Cat> (462)
S9443

>  <Name> (462)
Schisantherin B

>  <Form> (462)
free base

>  <CAS> (462)
58546-55-7

$$$$

csChFnd80/03272413172D

 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> (463)
478

>  <Formula> (463)
C14H22ClN3O2

>  <MolWeight> (463)
299.79638

>  <Cat> (463)
S5862

>  <Name> (463)
Metoclopramide

>  <Synonyms> (463)
N/A

>  <Target> (463)
Dopamine Receptor

>  <Form> (463)
Free Base

>  <CAS> (463)
364-62-5

>  <URL> (463)
http://www.selleckchem.com/products/metoclopramide.html

$$$$

csChFnd80/03272413172D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.0770    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0770    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    1.2210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6233    1.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    4.0513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9674    4.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    2.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    5.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3515    3.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5637    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7762    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9887    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1970    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1970    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9918    1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7762    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    5.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9887    5.5993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5637    1.3939    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4092    1.4002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  6  0  0  0
 14 16  1  6  0  0  0
  1 17  1  1  0  0  0
  6 18  2  0  0  0  0
  9 19  2  0  0  0  0
 10 20  1  0  0  0  0
  8 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
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  2  0  0  0  0
 25 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Mol_ID> (464)
479

>  <Formula> (464)
C21H18F3N3O5

>  <MolWeight> (464)
449.3799296

>  <Cat> (464)
S5911

>  <Name> (464)
Bictegravir

>  <Synonyms> (464)
GS-9883

>  <Target> (464)
Integrase

>  <Form> (464)
Free Base

>  <CAS> (464)
1611493-60-7

>  <URL> (464)
http://www.selleckchem.com/products/bictegravir.html

$$$$

csChFnd80/03272413172D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.9777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    3.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (465)
480

>  <Formula> (465)
C15H22O

>  <MolWeight> (465)
218.33458

>  <Cat> (465)
S5928

>  <Name> (465)
Zerumbone

>  <Synonyms> (465)
N/A

>  <Target> (465)
Others

>  <Form> (465)
Free Base

>  <CAS> (465)
471-05-6

>  <URL> (465)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/03272413172D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1249    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3425    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7673    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9798    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1922    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    1.6125    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
  1  4  1  0  0  0  0
  3  5  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
 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
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (466)
481

>  <Formula> (466)
C19H33NO2

>  <MolWeight> (466)
307.47082

>  <Cat> (466)
S5950

>  <Name> (466)
Fingolimod

>  <Form> (466)
Free Base

>  <CAS> (466)
162359-55-9

$$$$

csChFnd80/03272413172D

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.4725    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7471    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7471    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9595    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    5.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0517    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    8.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4517    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5517    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2517    7.0000    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
  6  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
 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
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 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  8  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (467)
482

>  <Formula> (467)
C28H30FN3O4

>  <MolWeight> (467)
491.5539032

>  <Cat> (467)
S8723

>  <Name> (467)
ABBV-744

>  <Synonyms> (467)
N/A

>  <Target> (467)
Epigenetic Reader Do

>  <Form> (467)
Free Base

>  <CAS> (467)
2138861-99-9

>  <URL> (467)
http://www.selleckchem.com/products/abbv-744.html

$$$$

csChFnd80/03272413172D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    8.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874    8.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    9.4811    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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  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
 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
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (468)
483

>  <Formula> (468)
C20H16N4O

>  <MolWeight> (468)
328.36724

>  <Cat> (468)
S8729

>  <Name> (468)
AZ32

>  <Synonyms> (468)
N/A

>  <Target> (468)
ATM/ATR

>  <Form> (468)
Free Base

>  <CAS> (468)
No CAS

>  <URL> (468)
http://www.selleckchem.com/products/az32.html

$$$$

csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2454    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.1238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    2.1620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    7.7544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0578    7.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    7.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    9.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    9.8544    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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 12 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (469)
484

>  <Formula> (469)
C17H22N4O3S2

>  <MolWeight> (469)
394.51158

>  <Cat> (469)
S8750

>  <Name> (469)
NGI-1(ML414)

>  <Synonyms> (469)
N/A

>  <Target> (469)
Others

>  <Form> (469)
Free Base

>  <CAS> (469)
790702-57-7

>  <URL> (469)
http://www.selleckchem.com/products/ngi-1ml414.html

$$$$

csChFnd80/03272413172D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  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 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
    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 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
   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
   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    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
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    0.1347    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  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
 12 13  1  0  0  0  0
 11 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 11  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
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
>  <Mol_ID> (470)
485

>  <Formula> (470)
C23H24ClF2NO3

>  <MolWeight> (470)
435.8913664

>  <Cat> (470)
S8756

>  <Name> (470)
XRK3F2

>  <Synonyms> (470)
N/A

>  <Target> (470)
Others

>  <Form> (470)
Free Base

>  <CAS> (470)
No CAS

>  <URL> (470)
http://www.selleckchem.com/products/xrk3f2.html

$$$$
S9020 Dihydrotanshinone I.cdx
csChFnd80/03272413172D

 21 24  0  0  0  0  0  0  0  0999 V2000
    7.2368    0.1720    0.0000 O   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    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694    2.1338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5157    0.7415    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
    4.9000    3.6373    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
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    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
    0.7000    1.2124    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    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
    7.0000    4.8497    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
    9.4098    3.0706    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
  1  5  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 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  7 18  2  0  0  0  0
  6 19  2  0  0  0  0
 13 20  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (471)
486

>  <Formula> (471)
C18H14O3

>  <MolWeight> (471)
278.30196

>  <Cat> (471)
S9020

>  <Name> (471)
Dihydrotanshinone I

>  <Form> (471)
free base

>  <CAS> (471)
87205-99-0

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/03272413172D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2783    4.1964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4910    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    4.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    5.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4900    6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2778    5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    4.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    5.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    6.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    8.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    8.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5514    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7641    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9763    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9758    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7631   10.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509    9.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1879   10.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1890    7.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    3.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5529    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276    5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7656    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7661    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1905    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4037    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9794    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    7.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    2.8807    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  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 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
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 13 15  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 26 28  1  0  0  0  0
 23 24  1  0  0  0  0
  3 23  1  6  0  0  0
  5 36  1  1  0  0  0
  1 37  1  6  0  0  0
M  END
>  <Mol_ID> (472)
487

>  <Formula> (472)
C25H24O12

>  <MolWeight> (472)
516.45086

>  <Cat> (472)
S9034

>  <Name> (472)
Isochlorogenic acid C

>  <Form> (472)
free base

>  <CAS> (472)
57378-72-0

$$$$
S9049 Parishin A.cdx
csChFnd80/03272413172D

 70 75  0  0  0  0  0  0  0  0999 V2000
    2.4091    3.5142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4091    2.1113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6276    1.4099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8464    2.1113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8464    3.5142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6276    4.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    4.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    1.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    1.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2624    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    4.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    6.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    7.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2624    6.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9044    7.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1231    6.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3417    7.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3417    8.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5533    6.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7649    7.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9765    6.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1952    7.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7649    8.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5533    9.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9765    9.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7649    5.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4068    6.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1952    8.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6184    7.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8300    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8300    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0416    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2603    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2603    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0416    7.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4648    4.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6835    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6835    2.0972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8951    1.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.1067    2.0972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1067    3.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.8951    4.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3183    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4719    1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3183    1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5299    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9765   10.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1881   11.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4068   10.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6184   11.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6184   12.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4068   13.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1881   12.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8300   13.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0416   12.6118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0416   11.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2532   10.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4648   11.2161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4648   12.6118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2532   13.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2532    9.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6764   13.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2532   14.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6764   10.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4648    8.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  5  8  1  1  0  0  0
  3  9  1  1  0  0  0
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
 31 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  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
 37 40  1  0  0  0  0
 41 40  1  6  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
 46 41  1  0  0  0  0
 45 47  1  6  0  0  0
 43 48  1  6  0  0  0
 42 49  1  1  0  0  0
 44 50  1  1  0  0  0
 47 51  1  0  0  0  0
 29 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 53  1  0  0  0  0
 56 59  1  0  0  0  0
 60 59  1  1  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 60  1  0  0  0  0
 62 66  1  1  0  0  0
 64 67  1  1  0  0  0
 65 68  1  6  0  0  0
 63 69  1  6  0  0  0
 66 70  1  0  0  0  0
M  END
>  <Mol_ID> (473)
488

>  <Formula> (473)
C45H56O25

>  <MolWeight> (473)
996.91114

>  <Cat> (473)
S9049

>  <Name> (473)
Parishin A

>  <Form> (473)
free base

>  <CAS> (473)
62499-28-9

$$$$
S9063 Harringtonine.cdx
csChFnd80/03272413172D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.8853    2.8208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5234    3.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4689    1.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061    3.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    4.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8441    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    5.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1391    3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    3.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    5.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4754    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    6.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    2.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    6.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146    6.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    2.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    7.3895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4342    7.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    6.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    8.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    8.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    9.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   11.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   12.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    3.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  6  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  6  0  0  0
 25 26  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
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
  2 39  1  1  0  0  0
M  END
>  <Mol_ID> (474)
489

>  <Formula> (474)
C28H37NO9

>  <MolWeight> (474)
531.59468

>  <Cat> (474)
S9063

>  <Name> (474)
Harringtonine

>  <Form> (474)
free base

>  <CAS> (474)
26833-85-2

$$$$
S9064 Trilobatin.cdx
csChFnd80/03272413172D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.8467    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8467    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6338    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0597    8.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8467    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    9.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470   10.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727   10.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    8.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    8.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856   12.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113   13.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727   11.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985   14.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113   12.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856   13.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985   11.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194   14.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4986    0.0000 O   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  7  2  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  1  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
  2 17  1  6  0  0  0
  3 18  1  1  0  0  0
  6 19  1  6  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 16  1  0  0  0  0
  9 25  1  1  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 22  2  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 25  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (475)
490

>  <Formula> (475)
C21H24O10

>  <MolWeight> (475)
436.40926

>  <Cat> (475)
S9064

>  <Name> (475)
Trilobatin

>  <CAS> (475)
4192-90-9

$$$$
S9069 Jatrorrhizine chloride.cdx
csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147    1.1009    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (476)
491

>  <Formula> (476)
C20H20ClNO4

>  <MolWeight> (476)
373.8301

>  <Cat> (476)
S9069

>  <Name> (476)
Jatrorrhizine chloride

>  <CAS> (476)
6681-15-8

$$$$
S9070 Isoxanthohumol.cdx
csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6442    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    4.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.8513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2383    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    8.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    8.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    9.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603    2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6633    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6633    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8662    2.0653    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
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  1  0  0  0
  9 12  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (477)
492

>  <Formula> (477)
C21H22O5

>  <MolWeight> (477)
354.39638

>  <Cat> (477)
S9070

>  <Name> (477)
Isoxanthohumol

>  <Form> (477)
free base

>  <CAS> (477)
70872-29-6

$$$$
S9078 Epigoitrin.cdx
csChFnd80/03272413172D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.4213    0.8293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    2.1655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (478)
493

>  <Formula> (478)
C5H7NOS

>  <MolWeight> (478)
129.18018

>  <Cat> (478)
S9078

>  <Name> (478)
Epigoitrin

>  <Form> (478)
free base

>  <CAS> (478)
1072-93-1

$$$$
S9079 Ginsenoside Rb2.cdx
csChFnd80/03272413172D

 78 85  0  0  0  0  0  0  0  0999 V2000
   14.4238    7.5955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6551    8.2965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1833    8.2681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4238    6.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4238    8.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6551    9.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9903    7.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6551    6.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    7.6523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1833    9.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1833    5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0377   10.1148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4428   10.4274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7862    9.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    6.2129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7493    8.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    9.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5301   11.4027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4903   11.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7493    5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5559    7.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0322   12.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9224   11.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6589   12.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5559    6.2697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3837    4.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3327    4.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9715   13.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4623   12.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    5.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6454   13.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2179   14.9921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8259   13.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219    6.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5847   14.0548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1568   15.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5343   15.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3280   14.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097    5.5878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1219    7.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2684   13.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8404   15.4280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4129   17.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7485   14.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4850   15.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097    4.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    6.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9193    8.3911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1794   14.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7704   16.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    3.4947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7069    7.6902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4947    5.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   13.9599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4854    4.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    2.0931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4947    8.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029   10.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7833   14.8408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6546   12.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    3.4947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4854    1.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9097    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763   14.3483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0011   16.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475   12.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    2.0931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0700    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2585   12.9654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3966   15.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514   12.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1833    6.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6551   11.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    4.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 76  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 77  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 14  1  1  0  0  0
 13 19  1  1  0  0  0
 15 20  1  0  0  0  0
 15 78  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  1  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 28 22  1  6  0  0  0
 23 29  1  0  0  0  0
 25 30  1  1  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 34 30  1  1  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 33 38  2  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  6  0  0  0
 35 42  1  0  0  0  0
 36 43  1  6  0  0  0
 36 42  1  0  0  0  0
 38 44  1  0  0  0  0
 38 45  1  0  0  0  0
 39 46  1  6  0  0  0
 39 47  1  0  0  0  0
 40 48  1  0  0  0  0
 41 49  1  0  0  0  0
 42 50  1  1  0  0  0
 51 46  1  1  0  0  0
 47 52  1  0  0  0  0
 47 53  1  1  0  0  0
 48 54  1  1  0  0  0
 48 52  1  0  0  0  0
 55 49  1  6  0  0  0
 51 56  1  0  0  0  0
 51 57  1  0  0  0  0
 52 58  1  6  0  0  0
 54 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 62  1  0  0  0  0
 57 63  1  0  0  0  0
 57 64  1  6  0  0  0
 60 65  1  0  0  0  0
 60 66  1  1  0  0  0
 61 67  1  0  0  0  0
 62 68  1  0  0  0  0
 62 69  1  1  0  0  0
 63 70  1  1  0  0  0
 63 68  1  0  0  0  0
 65 71  1  0  0  0  0
 65 72  1  6  0  0  0
 67 71  1  0  0  0  0
 68 73  1  6  0  0  0
 69 74  1  0  0  0  0
 71 75  1  6  0  0  0
M  END
>  <Mol_ID> (479)
494

>  <Formula> (479)
C53H90O22

>  <MolWeight> (479)
1079.2685

>  <Cat> (479)
S9079

>  <Name> (479)
Ginsenoside Rb2

>  <Form> (479)
free base

>  <CAS> (479)
11021-13-9

$$$$
S9081 Anemoside B4.cdx
csChFnd80/03272413172D

 89 98  0  0  0  0  0  0  0  0999 V2000
    8.5270   14.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5270   13.3578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7186   12.6765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7186   15.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101   14.7417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9041   13.3578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0900   12.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2967   13.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1019   15.4359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2960   14.7271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3249   17.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1110   16.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5191   16.7796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4955   15.4022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6671   14.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8770   15.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7143   17.4555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8931   16.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0914   17.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1284   18.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   18.8274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3433   11.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0672   11.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8975   16.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2821   16.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0797   16.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4816   14.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8902   11.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0898   14.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097   18.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7020   16.0760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7896   19.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1753   21.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4532   19.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   12.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9814   10.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0932   13.3527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0862   14.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748   15.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   14.7626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6548   13.3558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8739   12.6480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4394   15.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   12.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726   11.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   10.5413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4430   11.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   10.5468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2203    9.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4362    8.4335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6609    9.1320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0153   11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    8.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    7.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2825   16.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0732   14.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2857   13.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2854   12.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5030   11.8465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7138   12.5528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7114   13.9592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4982   14.6594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9266   14.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4816   10.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4870   16.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9297   11.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2447    9.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2139    8.3860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9867    7.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9478    6.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1428    5.5822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3798    6.2452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4217    7.6661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6522    8.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1264    4.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7175    5.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5819    5.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5079    6.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8976    3.4904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8833    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6571    1.4066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4449    2.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4734    3.5389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7038    4.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2231    1.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2676    4.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0836    1.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  1  0  0  0
  3  6  1  0  0  0  0
  3 22  1  6  0  0  0
  3 23  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  1  0  0  0
  5  9  1  0  0  0  0
  6 28  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  6  0  0  0
  9 10  1  0  0  0  0
 10 25  1  1  0  0  0
 10 14  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  1  0  0  0
 13 17  1  0  0  0  0
 14 27  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 32  1  6  0  0  0
 22 36  1  0  0  0  0
 26 56  2  0  0  0  0
 26 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 37 35  1  1  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 43  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  1  0  0  0
 42 45  1  6  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 52  1  6  0  0  0
 49 50  1  0  0  0  0
 49 55  1  1  0  0  0
 50 51  1  0  0  0  0
 50 54  1  6  0  0  0
 51 53  1  6  0  0  0
 58 57  1  1  0  0  0
 58 59  1  0  0  0  0
 58 63  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 65  1  1  0  0  0
 61 62  1  0  0  0  0
 61 67  1  6  0  0  0
 62 63  1  0  0  0  0
 62 64  1  1  0  0  0
 63 66  1  6  0  0  0
 65 68  1  0  0  0  0
 69 68  1  1  0  0  0
 69 70  1  0  0  0  0
 69 74  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 77  1  1  0  0  0
 72 73  1  0  0  0  0
 72 76  1  6  0  0  0
 73 74  1  0  0  0  0
 73 78  1  1  0  0  0
 74 75  1  6  0  0  0
 80 76  1  1  0  0  0
 77 79  1  0  0  0  0
 80 81  1  0  0  0  0
 80 85  1  0  0  0  0
 81 82  1  0  0  0  0
 81 89  1  6  0  0  0
 82 83  1  0  0  0  0
 82 88  1  6  0  0  0
 83 84  1  0  0  0  0
 83 86  1  1  0  0  0
 84 85  1  0  0  0  0
 84 87  1  6  0  0  0
M  END
>  <Mol_ID> (480)
495

>  <Formula> (480)
C59H96O26

>  <MolWeight> (480)
1221.37794

>  <Cat> (480)
S9081

>  <Name> (480)
Anemoside B4

>  <CAS> (480)
129741-57-7

$$$$
S9090 Corilagin.cdx
csChFnd80/03272413172D

 45 49  0  0  0  0  0  0  0  0999 V2000
    6.8481    3.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    5.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282    3.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8481    1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    6.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    4.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282    5.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0881    3.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282    1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581    1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    7.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    7.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    5.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629    3.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3814    6.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8481    5.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0881    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    6.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    9.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    6.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4266    7.7649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2457    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8481   10.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5616    8.5844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1260    8.5393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1260   10.0050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5840    9.9599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8619    7.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504    7.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512   10.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8619   10.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1625    9.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3187   10.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1625    8.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3374   11.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5313    9.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5892   12.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7443   10.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8211   11.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5892   14.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9719    9.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0486   12.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  9 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  2  0  0  0  0
 13 22  1  0  0  0  0
 13 19  2  0  0  0  0
 23 15  1  1  0  0  0
 17 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 29 26  1  1  0  0  0
 27 30  1  0  0  0  0
 27 31  1  6  0  0  0
 28 32  1  6  0  0  0
 28 29  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  1  0  0  0
 30 33  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
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 42  2  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (481)
496

>  <Formula> (481)
C27H22O18

>  <MolWeight> (481)
634.45278

>  <Cat> (481)
S9090

>  <Name> (481)
Corilagin

>  <Form> (481)
free base

>  <CAS> (481)
23094-69-1

$$$$
S9099 Orientin.cdx
csChFnd80/03272413172D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8452    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    7.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.2012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4261    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    8.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    6.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    3.5020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4261    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    9.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    9.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694    5.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8481    2.1034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    4.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    6.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    1.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8943    5.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1067    6.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    3.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  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  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  6  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  1  0  0  0
 19 25  1  1  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  6  0  0  0
 24 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (482)
497

>  <Formula> (482)
C21H20O11

>  <MolWeight> (482)
448.3769

>  <Cat> (482)
S9099

>  <Name> (482)
Orientin

>  <Form> (482)
free base

>  <CAS> (482)
28608-75-5

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/03272413172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6120    6.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    6.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    8.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    6.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    8.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    6.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6988    4.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9362    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  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
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (483)
498

>  <Formula> (483)
C16H12O7

>  <MolWeight> (483)
316.26228

>  <Cat> (483)
S9111

>  <Name> (483)
Isorhamnetin

>  <Form> (483)
free base

>  <CAS> (483)
480-19-3

$$$$
S9120 Scutellarein.cdx
csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6532    2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    2.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    2.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    6.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    4.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    6.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    0.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 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
M  END
>  <Mol_ID> (484)
499

>  <Formula> (484)
C15H10O6

>  <MolWeight> (484)
286.2363

>  <Cat> (484)
S9120

>  <Name> (484)
Scutellarein

>  <CAS> (484)
529-53-3

$$$$
S9123 Eriodictyol.cdx
csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (485)
500

>  <Formula> (485)
C15H12O6

>  <MolWeight> (485)
288.25218

>  <Cat> (485)
S9123

>  <Name> (485)
Eriodictyol

>  <Form> (485)
free base

>  <CAS> (485)
552-58-9

$$$$
S9133 Chicoric acid.cdx
csChFnd80/03272413172D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    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
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   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
    4.8497    2.1000    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   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    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   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
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 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
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (486)
501

>  <Formula> (486)
C22H18O12

>  <MolWeight> (486)
474.37112

>  <Cat> (486)
S9133

>  <Name> (486)
Chicoric acid

>  <Form> (486)
free base

>  <CAS> (486)
70831-56-0

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/03272413172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2119    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4202    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6279    4.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6284    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    6.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5172    7.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    7.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    7.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052    3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1115    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3239    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4 13  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (487)
502

>  <Formula> (487)
C16H18O9

>  <MolWeight> (487)
354.30872

>  <Cat> (487)
S9136

>  <Name> (487)
Neochlorogenic acid

>  <Form> (487)
free base

>  <CAS> (487)
906-33-2

$$$$
S9154 Chelidonine.cdx
csChFnd80/03272413172D

 28 33  0  0  0  0  0  0  0  0999 V2000
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    6.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6818    5.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (488)
503

>  <Formula> (488)
C20H19NO5

>  <MolWeight> (488)
353.36856

>  <Cat> (488)
S9154

>  <Name> (488)
Chelidonine

>  <Form> (488)
free base

>  <CAS> (488)
476-32-4

$$$$
S9204 Oroxylin A.cdx
csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8591    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    4.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    1.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    4.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    5.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    5.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  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
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (489)
504

>  <Formula> (489)
C16H12O5

>  <MolWeight> (489)
284.26348

>  <Cat> (489)
S9204

>  <Name> (489)
Oroxylin A

>  <Form> (489)
free base

>  <CAS> (489)
480-11-5

$$$$
S9222 Dipotassium glycyrrhizinate.cdx
csChFnd80/03272413172D

 65 69  0  0  0  0  0  0  0  0999 V2000
   17.7350   10.9481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9443   10.2470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1558   10.9415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1612   12.3400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9448   13.0412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7300   12.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5793    6.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5723    5.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7818    4.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9991    5.4762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0062    6.8785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7960    7.5900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4361    2.7979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4361    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.7979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8471    1.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0499    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    2.7832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3120    5.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    4.8669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4825    3.4710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6709    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8982    3.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7184    5.5485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9145    4.8225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1296    5.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1669    6.8799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9782    7.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    6.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    6.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0981    6.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4828    4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3701    7.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    4.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4971    6.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9014    6.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7745    3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5723    8.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2145    7.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2072    4.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8174    9.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9371   14.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3629   10.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3702   13.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5185   11.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9371    8.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1538   15.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7207   15.1486    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9836    2.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5507    2.6906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8443   15.1251    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   12.8545    2.6553    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 29 34  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
 17 16  1  0  0  0  0
 13 35  1  6  0  0  0
 17 18  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  1  2  1  0  0  0  0
 23 38  2  0  0  0  0
  1  6  1  0  0  0  0
 31 39  1  0  0  0  0
  2  3  1  0  0  0  0
 31 40  1  0  0  0  0
 17 21  1  0  0  0  0
 32 41  1  6  0  0  0
 18 19  1  0  0  0  0
 29 42  1  6  0  0  0
 19 20  1  0  0  0  0
 26 43  1  6  0  0  0
 20 22  1  0  0  0  0
 17 44  1  6  0  0  0
 21 22  1  0  0  0  0
 18 45  1  6  0  0  0
  3  4  1  0  0  0  0
 13 46  1  1  0  0  0
  7 12  1  0  0  0  0
 22 47  1  1  0  0  0
  8  9  1  0  0  0  0
 25 48  1  1  0  0  0
  9 10  1  0  0  0  0
 30 49  1  1  0  0  0
 41  7  1  0  0  0  0
 21 24  2  0  0  0  0
  9 50  1  1  0  0  0
 22 26  1  0  0  0  0
  7 51  1  1  0  0  0
 25 23  1  0  0  0  0
 11 52  1  1  0  0  0
 23 24  1  0  0  0  0
 10 53  1  6  0  0  0
 25 26  1  0  0  0  0
 12 54  1  6  0  0  0
 54  1  1  0  0  0  0
 10 11  1  0  0  0  0
  5 55  1  6  0  0  0
 11 12  1  0  0  0  0
  3 56  1  6  0  0  0
 13 14  1  0  0  0  0
  4 57  1  1  0  0  0
  4  5  1  0  0  0  0
  1 58  1  1  0  0  0
 25 29  1  0  0  0  0
  2 59  1  1  0  0  0
 26 27  1  0  0  0  0
 55 60  2  0  0  0  0
 27 28  1  0  0  0  0
 55 61  1  0  0  0  0
 28 30  1  0  0  0  0
 50 62  2  0  0  0  0
 29 30  1  0  0  0  0
 50 63  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (490)
505

>  <Formula> (490)
C42H60K2O16

>  <MolWeight> (490)
899.1128

>  <Cat> (490)
S9222

>  <Name> (490)
Dipotassium glycyrrhizinate

>  <Form> (490)
free base

>  <CAS> (490)
68797-35-3

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/03272413172D

 39 41  0  0  0  0  0  0  0  0999 V2000
    8.4870    8.0167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870   10.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.1167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    8.7167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.8167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119   12.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   12.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   14.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570   15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244   16.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244   16.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9917   15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5885   14.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9426    7.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870    6.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971    7.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    5.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.7167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   10.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    5.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  1  0  0  0
  1 20  1  6  0  0  0
 23  1  1  0  0  0  0
  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (491)
506

>  <Formula> (491)
C28H36O10

>  <MolWeight> (491)
532.57944

>  <Cat> (491)
S9224

>  <Name> (491)
Dehydroandrographolide Succinate

>  <Form> (491)
free base

>  <CAS> (491)
786593-06-4

$$$$
S9228 Schisandrin C.cdx
csChFnd80/03272413172D

 28 32  0  0  0  0  0  0  0  0999 V2000
    5.5768    4.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    5.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    4.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    6.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    3.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937    3.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712    5.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    5.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    3.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    7.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088    7.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0294    2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    0.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    7.0260    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1573    6.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    5.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849    8.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4781    0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2936    7.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    7.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962    9.3357    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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  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 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  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  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  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (492)
507

>  <Formula> (492)
C22H24O6

>  <MolWeight> (492)
384.42236

>  <Cat> (492)
S9228

>  <Name> (492)
Schisandrin C

>  <Form> (492)
free base

>  <CAS> (492)
61301-33-5

$$$$
S9252 Corydaline.cdx
csChFnd80/03272413172D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.2934    4.1822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5050    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882    2.8132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823    4.8956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7220    4.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050    6.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9388    4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    6.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220    8.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1465    6.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9303    9.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    0.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3539    6.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934    5.5773    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  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  1  6  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 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  2  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (493)
508

>  <Formula> (493)
C22H27NO4

>  <MolWeight> (493)
369.45408

>  <Cat> (493)
S9252

>  <Name> (493)
Corydaline

>  <Form> (493)
free base

>  <CAS> (493)
518-69-4

$$$$
S9255 Isoscopoletin.cdx
csChFnd80/03272413172D

 14 15  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (494)
509

>  <Formula> (494)
C10H8O4

>  <MolWeight> (494)
192.16812

>  <Cat> (494)
S9255

>  <Name> (494)
Isoscopoletin

>  <Form> (494)
free base

>  <CAS> (494)
776-86-3

$$$$
S9257 Acetylshikonin.cdx
csChFnd80/03272413172D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4334    3.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    5.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    5.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    4.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2891    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    5.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    6.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    7.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9270    4.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0822    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
  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 11  2  0  0  0  0
  9 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  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
M  END
>  <Mol_ID> (495)
510

>  <Formula> (495)
C18H18O6

>  <MolWeight> (495)
330.33192

>  <Cat> (495)
S9257

>  <Name> (495)
Acetylshikonin

>  <Form> (495)
free base

>  <CAS> (495)
24502-78-1

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/03272413172D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.9111    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2970    3.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9111    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0922    2.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7468    5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947    1.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    5.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4922    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1198    5.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8235    6.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2048    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6407    4.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6371    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6829    8.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3492    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3368    5.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    7.6992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7329    2.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    8.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    6.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    7.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    5.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    5.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    6.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    8.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    7.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    6.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    4.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (496)
511

>  <Formula> (496)
C27H22O12

>  <MolWeight> (496)
538.45638

>  <Cat> (496)
S9259

>  <Name> (496)
Lithospermic acid

>  <Form> (496)
free base

>  <CAS> (496)
28831-65-4

$$$$
S9274 Isochlorogenic acid B.cdx
csChFnd80/03272413172D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2811    4.2150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914    3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    4.2037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7124    5.6037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5021    6.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2854    5.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    5.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    7.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    2.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    8.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5621    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9868    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913    9.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812   10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5665    9.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2038   10.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1993    7.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    3.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5534    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    5.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1864    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1907    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3988    1.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  6  0  0  0
  5 10  1  1  0  0  0
  1 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 17  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 28 30  1  0  0  0  0
 25 26  1  0  0  0  0
  3 25  1  6  0  0  0
M  END
>  <Mol_ID> (497)
512

>  <Formula> (497)
C25H24O12

>  <MolWeight> (497)
516.45086

>  <Cat> (497)
S9274

>  <Name> (497)
Isochlorogenic acid B

>  <Form> (497)
free base

>  <CAS> (497)
14534-61-3

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/03272413172D

 37 39  0  0  0  0  0  0  0  0999 V2000
    9.6993    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    5.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6993    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    6.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.3881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    1.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    1.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8235    7.2881    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 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
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (498)
513

>  <Formula> (498)
C25H24O12

>  <MolWeight> (498)
516.45086

>  <Cat> (498)
S9282

>  <Name> (498)
Isochlorogenic acid A

>  <Form> (498)
free base

>  <CAS> (498)
2450-53-5

$$$$
S9287 Genkwanin.cdx
csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8520    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    4.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858    5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    6.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    6.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 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
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (499)
514

>  <Formula> (499)
C16H12O5

>  <MolWeight> (499)
284.26348

>  <Cat> (499)
S9287

>  <Name> (499)
Genkwanin

>  <Form> (499)
free base

>  <CAS> (499)
437-64-9

$$$$
S9288 Casticin.cdx
csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 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
    6.0622    3.5000    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
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (500)
515

>  <Formula> (500)
C19H18O8

>  <MolWeight> (500)
374.34142

>  <Cat> (500)
S9288

>  <Name> (500)
Casticin

>  <Form> (500)
free base

>  <CAS> (500)
479-91-4

$$$$
S9301 Verbenalin.cdx
csChFnd80/03272413172D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.4487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2363    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4487    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8576    8.6431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3787    9.9587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9926    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    9.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2363    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   11.0311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6574   10.7880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2363    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8155    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    2.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    7.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   12.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   11.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   11.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    6.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    2.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    7.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 14  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  1  2  0  0  0  0
  4 11  1  1  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18  7  2  0  0  0  0
 19 15  2  0  0  0  0
  5 20  1  6  0  0  0
  6 21  1  1  0  0  0
 12 22  1  6  0  0  0
 23 15  1  0  0  0  0
 13 24  1  1  0  0  0
 16 25  1  1  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
  4  9  1  0  0  0  0
 17 16  1  0  0  0  0
 12 13  1  0  0  0  0
  9 28  1  1  0  0  0
  2  1  1  0  0  0  0
  2 29  1  1  0  0  0
  3 11  1  0  0  0  0
  3 30  1  6  0  0  0
M  END
>  <Mol_ID> (501)
516

>  <Formula> (501)
C17H24O10

>  <MolWeight> (501)
388.36646

>  <Cat> (501)
S9301

>  <Name> (501)
Verbenalin

>  <Form> (501)
free base

>  <CAS> (501)
548-37-8

$$$$
S9303 Saikosaponin B2.cdx
csChFnd80/03272413172D

 59 65  0  0  0  0  0  0  0  0999 V2000
   21.3359    6.3029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3376    7.7041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1290    8.3992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9188    7.7068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9173    6.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1258    5.5968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7152    8.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5041    7.7097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2935    8.4126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0863    7.7192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0790    6.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2897    5.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5076    6.3136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6404    8.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0088    7.7412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0120    6.3412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5897    7.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8016    8.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    6.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8043    5.6505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8166    4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6204    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3940    5.6369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4112    4.2420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9839    5.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    6.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251    3.5303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2462    2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463    1.4153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7983    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294    2.0969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6357    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7203    5.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1243    4.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5507    8.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5506    5.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9332    9.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1307    9.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2967    9.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0995    9.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8157    7.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    7.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867    4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2848    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0736    4.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5686    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3369    3.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2204    5.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5285    4.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    4.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452    4.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 31 27  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 32 30  1  0  0  0  0
 31 32  1  0  0  0  0
  4  7  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
  1  2  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 15 18  1  0  0  0  0
 13 35  1  1  0  0  0
 16 20  1  0  0  0  0
  6 36  1  1  0  0  0
 19 17  1  0  0  0  0
  2 37  1  1  0  0  0
 17 18  1  0  0  0  0
  1 38  1  6  0  0  0
 19 20  1  0  0  0  0
  4 39  1  6  0  0  0
  1  6  1  0  0  0  0
  3 40  1  6  0  0  0
  2  3  1  0  0  0  0
  9 41  1  6  0  0  0
  3  4  1  0  0  0  0
 10 42  1  6  0  0  0
  4  5  1  0  0  0  0
 20 43  1  1  0  0  0
 19 23  1  0  0  0  0
 23 44  1  1  0  0  0
 20 21  1  0  0  0  0
 28 45  1  1  0  0  0
 21 22  1  0  0  0  0
 30 46  1  1  0  0  0
 22 24  1  0  0  0  0
 12 47  1  1  0  0  0
 23 24  1  0  0  0  0
 16 48  1  6  0  0  0
  5  6  1  0  0  0  0
  8 13  1  0  0  0  0
 24 49  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  1  0  0  0  0
 27 25  1  0  0  0  0
 25 26  2  0  0  0  0
 36 50  1  0  0  0  0
 27 28  1  0  0  0  0
 16 51  1  1  0  0  0
 11 12  1  0  0  0  0
 51 52  1  0  0  0  0
 19 53  1  6  0  0  0
 32 54  1  6  0  0  0
 54 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
 57 56  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END
>  <Mol_ID> (502)
517

>  <Formula> (502)
C42H68O13

>  <MolWeight> (502)
780.98152

>  <Cat> (502)
S9303

>  <Name> (502)
Saikosaponin B2

>  <Form> (502)
free base

>  <CAS> (502)
58316-41-9

$$$$
S9311 Germacrone.cdx
csChFnd80/03272413172D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8773    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    4.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    4.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    4.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  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
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (503)
518

>  <Formula> (503)
C15H22O

>  <MolWeight> (503)
218.33458

>  <Cat> (503)
S9311

>  <Name> (503)
Germacrone

>  <Form> (503)
free base

>  <CAS> (503)
6902-91-6

$$$$
S5397 Chlorhexidine.cdx
csChFnd80/03272413172D

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    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
   20.6114    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    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
  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
  7 10  1  0  0  0  0
  8 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (504)
519

>  <Formula> (504)
C22H30Cl2N10

>  <MolWeight> (504)
505.4466

>  <Cat> (504)
S5397

>  <Name> (504)
Chlorhexidine

>  <Target> (504)
Bacterial

>  <Form> (504)
free base

>  <CAS> (504)
55-56-1

>  <URL> (504)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/03272413172D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (505)
520

>  <Formula> (505)
C20H18NO4+

>  <MolWeight> (505)
336.36122

>  <Cat> (505)
S9046

>  <Name> (505)
Berberine

>  <Form> (505)
free base

>  <CAS> (505)
2086-83-1

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/03272413172D

 48 52  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  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
    1.2124    3.5000    0.0000 C   0  0  2  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
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   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
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    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
    6.3747    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2707    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8885    7.3641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2199    6.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2099    7.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5622    7.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5521    8.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9044    8.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1898    9.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5570    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  1  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
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3211    8.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    6.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 H   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
   14.8558    6.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 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  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 28 35  1  6  0  0  0
 27 36  1  0  0  0  0
 23 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
 22 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 40  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  1  1  0  0  0
 28 42  1  1  0  0  0
 37 43  1  1  0  0  0
 13  1  1  1  0  0  0
 36 44  1  1  0  0  0
 19 45  1  6  0  0  0
 39 46  1  6  0  0  0
 22 47  1  1  0  0  0
 27 48  1  6  0  0  0
M  END
>  <Mol_ID> (506)
521

>  <Formula> (506)
C36H62O8

>  <MolWeight> (506)
622.87268

>  <Cat> (506)
S9036

>  <Name> (506)
(20R)Ginsenoside Rh2

>  <Form> (506)
free base

>  <CAS> (506)
112246-15-8

$$$$
S9010 Bevirimat.cdx
csChFnd80/03272413172D

 46 50  0  0  0  0  0  0  0  0999 V2000
   14.6143    6.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8120    5.5886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3726    5.5368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8807    7.6806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8120    4.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9061    6.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    4.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3726    4.2286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2119    6.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2998    7.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6461    8.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6143    3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3403    5.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    3.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119    3.5335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3726    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924    5.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4486    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6461    9.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924    4.1914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2119    2.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119    5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725    3.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9700    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725    2.1881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5676    4.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725    5.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5527    1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.2400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    3.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    3.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    4.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3726    6.9339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072    2.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7505    0.8206    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 43  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 44  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 17 20  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  6  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  6  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  2  0  0  0  0
M  END
>  <Mol_ID> (507)
522

>  <Formula> (507)
C36H56O6

>  <MolWeight> (507)
584.82624

>  <Cat> (507)
S9010

>  <Name> (507)
Bevirimat

>  <Form> (507)
free base

>  <CAS> (507)
174022-42-5

$$$$
S9018 Luteoloside.cdx
csChFnd80/03272413172D

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.1243    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4002    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    1.4002    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    3.5000    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
    9.6995    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    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
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5499    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9748    6.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4991    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  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  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  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  1  0  0  0
 17 21  1  6  0  0  0
 16 22  1  1  0  0  0
 15 23  1  6  0  0  0
 14 12  1  1  0  0  0
  7 12  1  0  0  0  0
  5 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (508)
523

>  <Formula> (508)
C21H20O11

>  <MolWeight> (508)
448.3769

>  <Cat> (508)
S9018

>  <Name> (508)
Luteoloside

>  <Form> (508)
free base

>  <CAS> (508)
1268798

$$$$
S9040 Maslinic acid.cdx
csChFnd80/03272413172D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2863    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8803    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    4.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8803    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    6.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.9336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4401    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    5.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5160    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9563    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8630    4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    8.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.9336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124    5.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    3.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703    4.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (509)
524

>  <Formula> (509)
C30H48O4

>  <MolWeight> (509)
472.69972

>  <Cat> (509)
S9040

>  <Name> (509)
Maslinic acid

>  <Form> (509)
free base

>  <CAS> (509)
4373-41-5

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/03272413172D

  7  5  0  0  0  0  0  0  0  0999 V2000
    5.0035    1.3188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  3  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 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
    3.6373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (510)
525

>  <Formula> (510)
C3H9NO3

>  <MolWeight> (510)
107.10846

>  <Cat> (510)
S5625

>  <Name> (510)
Ammonium lactate

>  <Target> (510)
Nucleoprotein (Rift valley fever virus (STRA

>  <Form> (510)
free base

>  <CAS> (510)
515-98-0

>  <URL> (510)
http://selleckchem.com/products/.html

$$$$
S5732 Sebacic acid.cdx
csChFnd80/03272413172D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    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 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 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
    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
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (511)
526

>  <Formula> (511)
C10H18O4

>  <MolWeight> (511)
202.24752

>  <Cat> (511)
S5732

>  <Name> (511)
Sebacic acid

>  <Target> (511)
Others

>  <Form> (511)
free base

>  <CAS> (511)
111-20-6

>  <URL> (511)
http://selleckchem.com/products/.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/03272413172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    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
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    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
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (512)
527

>  <Formula> (512)
C18H16O5

>  <MolWeight> (512)
312.31664

>  <Cat> (512)
S9328

>  <Name> (512)
5,6,7-Trimethoxyflavone

>  <Form> (512)
free base

>  <CAS> (512)
973-67-1

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/03272413172D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (513)
528

>  <Formula> (513)
C11H12O4

>  <MolWeight> (513)
208.21058

>  <Cat> (513)
S9341

>  <Name> (513)
3,4-Dimethoxycinnamic acid

>  <Form> (513)
free base

>  <CAS> (513)
2316-26-9

$$$$
S9344 DL-Methionine.cdx
csChFnd80/03272413172D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (514)
529

>  <Formula> (514)
C5H11NO2S

>  <MolWeight> (514)
149.21134

>  <Cat> (514)
S9344

>  <Name> (514)
DL-Methionine

>  <Form> (514)
free base

>  <CAS> (514)
59-51-8

$$$$
S9338 Octyl gallate.cdx
csChFnd80/03272413172D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6508    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    3.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    5.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261    3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3510    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5621    4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7758    3.4676    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
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (515)
530

>  <Formula> (515)
C15H22O5

>  <MolWeight> (515)
282.33218

>  <Cat> (515)
S9338

>  <Name> (515)
Octyl gallate

>  <Form> (515)
free base

>  <CAS> (515)
1034-01-1

$$$$
S5652 Elbasvir.cdx
csChFnd80/03272413172D

 67 75  0  0  0  0  0  0  0  0999 V2000
    7.0473    6.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    7.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    8.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6907    9.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   10.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    8.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581    7.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    8.5545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7651    7.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    7.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    9.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2138    3.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    4.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    5.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    6.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    6.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    9.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2628    8.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684    7.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    5.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041    5.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6247    7.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041    8.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0211    6.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8466    8.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2360    7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8119    6.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9876    5.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5895    5.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7686    4.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3721    4.6284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7785    3.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5828    2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0062    0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6154    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706    3.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2049    6.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0321    5.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3586    5.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3586    7.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0321    7.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3423    5.3007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4330    6.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6029    5.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2423    3.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8457    3.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8526    3.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4989    3.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2134    1.6522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6142    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3184    2.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3184    0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3968    0.6321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0431    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6746    2.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6962    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3423    6.7015    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
  4  3  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  3  1  0  0  0  0
  6  8  1  0  0  0  0
  9  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  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 16 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  2  0  0  0  0
  8 24  1  6  0  0  0
  2 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  1  2  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 37 32  2  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  1  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 40 45  1  0  0  0  0
 29 39  1  0  0  0  0
 35 46  1  0  0  0  0
 47 46  1  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 46  2  0  0  0  0
 51 48  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 55 51  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 58 62  1  6  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 51 67  1  1  0  0  0
M  END
>  <Mol_ID> (516)
531

>  <Formula> (516)
C49H55N9O7

>  <MolWeight> (516)
882.0171

>  <Cat> (516)
S5652

>  <Name> (516)
Elbasvir

>  <Synonyms> (516)
MK8742

>  <Target> (516)
HCV Protease

>  <Form> (516)
free base

>  <CAS> (516)
1370468-36-2

>  <URL> (516)
http://selleckchem.com/products/elbasvir.html

$$$$

csChFnd80/03272413172D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.2653    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    3.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6026    2.1192    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.8150    2.8192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2415    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    7.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5315    5.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    7.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    6.1292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    4.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 10 17  2  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
 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (517)
532

>  <Formula> (517)
C21H20FN3O6S

>  <MolWeight> (517)
461.4634032

>  <Cat> (517)
S2071

>  <Name> (517)
Prulifloxacin (NM441, AF 3013)

>  <Synonyms> (517)
N/A

>  <Target> (517)
Others

>  <Form> (517)
Free Base

>  <CAS> (517)
123447-62-1

>  <URL> (517)
http://www.selleckchem.com/products/prulifloxacin-pruvel.html

$$$$

csChFnd80/03272413172D

 32 32  0  0  0  0  0  0  0  0999 V2000
    6.1250    3.4435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3192    4.1333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8949    4.1333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1250    2.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192    5.5179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5339    3.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    5.5179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6646    3.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    6.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339    6.2437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7693    4.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    1.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2817    1.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339    7.6488    0.0000 Au  0  0  0  0  0  0  0  0  0  0  0  0
   10.9685    3.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7693    5.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    5.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331    1.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053    8.3335    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0356    7.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4642    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    7.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2501    8.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053   10.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 17 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 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 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (518)
533

>  <Formula> (518)
C20H34AuO9PS

>  <MolWeight> (518)
678.483871

>  <Cat> (518)
S4307

>  <Name> (518)
Auranofin

>  <Synonyms> (518)
SKF39162

>  <Target> (518)
Others

>  <Form> (518)
Free Base

>  <CAS> (518)
34031-32-8

>  <URL> (518)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/03272413172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  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  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (519)
534

>  <Formula> (519)
C14H14O3

>  <MolWeight> (519)
230.25916

>  <Cat> (519)
S5177

>  <Name> (519)
Naproxen

>  <Synonyms> (519)
N/A

>  <Target> (519)
COX

>  <Form> (519)
Free Base

>  <CAS> (519)
22204-53-1

>  <URL> (519)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    0.0161    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
  5 11  2  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
  9 12  2  0  0  0  0
 10 14  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
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (520)
535

>  <Formula> (520)
C15H14O3

>  <MolWeight> (520)
242.26986

>  <Cat> (520)
S5684

>  <Name> (520)
Lapachol

>  <Synonyms> (520)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (520)
Anti-infection

>  <Form> (520)
Free Base

>  <CAS> (520)
84-79-7

>  <URL> (520)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/03272413172D

 60 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    3.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    2.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    2.4241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4193    3.7885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6189    3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    4.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    3.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478    5.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    3.3755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    4.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169    9.2942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4214    8.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3420    7.3896    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9883    7.0331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2313    8.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1818   12.7501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4710   13.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4043   12.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6922   11.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3186   11.3503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9746   13.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2714   10.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2653   14.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6709    9.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7570   12.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5498   13.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3322   12.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1250   13.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9074   12.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0326   14.5604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329   14.5735    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9047   11.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6941   10.7072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   13.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897   12.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877   11.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743   10.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   11.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   12.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   13.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1148   10.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3572    4.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0972    5.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263    6.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7354    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2015    5.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9606    8.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2697    8.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4213    8.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8196    6.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    1.2664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    6.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5947    4.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9171    5.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 28  1  0  0  0  0
  5  4  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  7  8  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 15  1  0  0  0  0
 31 33  1  0  0  0  0
  6  5  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
  7  9  2  0  0  0  0
  4  6  1  0  0  0  0
  8 10  1  0  0  0  0
 32 37  2  0  0  0  0
 35 36  2  0  0  0  0
 36 39  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  2  0  0  0  0
 10  2  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 19 20  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  1  3  1  0  0  0  0
 35 44  1  0  0  0  0
 14 44  1  1  0  0  0
 10 11  2  0  0  0  0
 17 45  1  6  0  0  0
 10 12  2  0  0  0  0
  2  1  1  0  0  0  0
 45 46  2  0  0  0  0
 20 21  1  0  0  0  0
 45 47  1  0  0  0  0
 21 22  1  0  0  0  0
 16 48  1  0  0  0  0
 22 23  1  0  0  0  0
 48 49  1  0  0  0  0
 23 19  1  0  0  0  0
 48 50  2  0  0  0  0
  2 13  1  0  0  0  0
 49 51  1  0  0  0  0
 19 24  1  0  0  0  0
 51 52  1  0  0  0  0
 25 52  1  0  0  0  0
  3  2  1  0  0  0  0
 52 53  2  0  0  0  0
 23 25  1  0  0  0  0
 49 54  1  1  0  0  0
 19 26  1  1  0  0  0
 23 27  1  6  0  0  0
  5 47  1  6  0  0  0
  5  7  1  1  0  0  0
  4 55  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 59  1  0  0  0  0
 54 60  1  0  0  0  0
M  END
>  <Mol_ID> (521)
536

>  <Formula> (521)
C38H46F4N6O9S

>  <MolWeight> (521)
838.8652528

>  <Cat> (521)
S5720

>  <Name> (521)
Glecaprevir

>  <Synonyms> (521)
N/A

>  <Target> (521)
HCV Protease

>  <Form> (521)
Free Base

>  <CAS> (521)
1365970-03-1

>  <URL> (521)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/03272413172D

 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> (522)
537

>  <Formula> (522)
C19H24N2O

>  <MolWeight> (522)
296.40666

>  <Cat> (522)
S5740

>  <Name> (522)
Palonosetron

>  <Synonyms> (522)
RS25259, RS 25259 197

>  <Target> (522)
5-HT Receptor

>  <Form> (522)
Free Base

>  <CAS> (522)
135729-61-2 

>  <URL> (522)
http://www.selleckchem.com/products/palonosetron.html

$$$$

csChFnd80/03272413172D

 41 45  0  0  0  0  0  0  0  0999 V2000
    4.9918    6.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709    5.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    7.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933    5.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2695    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7467    8.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    8.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6943    7.0089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076    6.3104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1192    7.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3325    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5441    7.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7574    6.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9689    7.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9672    8.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7539    9.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5424    8.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3591    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7591    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1591    4.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7608    3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    4.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1226    4.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.0985    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
    3.6382    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 14 20  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 31 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 30 32  1  0  0  0  0
 25 29  1  0  0  0  0
 10 23  1  0  0  0  0
 10  9  1  6  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (523)
539

>  <Formula> (523)
C35H36ClNO3S

>  <MolWeight> (523)
586.18324

>  <Cat> (523)
S5783

>  <Name> (523)
Montelukast

>  <Synonyms> (523)
N/A

>  <Target> (523)
LTR

>  <Form> (523)
Free Base

>  <CAS> (523)
158966-92-8

>  <URL> (523)
http://www.selleckchem.com/products/montelukast.html

$$$$

csChFnd80/03272413172D

 31 33  0  0  0  0  0  0  0  0999 V2000
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    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
   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 18 26  1  0  0  0  0
 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (524)
540

>  <Formula> (524)
C25H29N3O3

>  <MolWeight> (524)
419.51606

>  <Cat> (524)
S5819

>  <Name> (524)
MRE-269(ACT-333679) 

>  <Synonyms> (524)
N/A

>  <Target> (524)
Immunology & Inflamm

>  <Form> (524)
Free Base

>  <CAS> (524)
475085-57-5

>  <URL> (524)
http://www.selleckchem.com/products/mre-269-act-333679.html

$$$$

csChFnd80/03272413172D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.2641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.0641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.8641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    1.7641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6625    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635    4.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0535    5.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233    7.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4078    5.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    0.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  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
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
  2  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 12  1  1  1  0  0  0
 20 21  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  1  0  0  0
 14 26  1  1  0  0  0
 13 27  1  1  0  0  0
  7 28  1  6  0  0  0
 18 29  1  1  0  0  0
M  END
>  <Mol_ID> (525)
541

>  <Formula> (525)
C17H26O11

>  <MolWeight> (525)
406.38174

>  <Cat> (525)
S9474

>  <Name> (525)
Acetylharpagide

>  <Synonyms> (525)
N/A

>  <Target> (525)
Immunology & Inflamm

>  <Form> (525)
Free Base

>  <CAS> (525)
6926-14-3

>  <URL> (525)
http://www.selleckchem.com/products/acetylharpagide.html

$$$$

csChFnd80/03272413172D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.0491    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    6.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2187    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    4.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4247    4.1934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4337    2.8012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6478    2.1062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8557    2.8141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8494    4.2168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2248    2.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720    2.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    3.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    3.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    7.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    5.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    5.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    3.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    1.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
  5  7  1  0  0  0  0
  8 12  1  6  0  0  0
  3  4  1  0  0  0  0
 10 13  1  6  0  0  0
  6  7  1  0  0  0  0
  8 14  1  1  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  1  0  0  0
  6  3  1  0  0  0  0
  3 16  1  6  0  0  0
 11 17  1  6  0  0  0
  1  2  1  0  0  0  0
  6 18  1  6  0  0  0
 11  1  1  0  0  0  0
  7 19  1  6  0  0  0
  4  5  1  0  0  0  0
  9 20  1  6  0  0  0
  6 11  1  0  0  0  0
 20 21  1  0  0  0  0
  7  8  1  0  0  0  0
 20 22  1  0  0  0  0
  8  9  1  0  0  0  0
  5 23  1  0  0  0  0
  9 10  1  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (526)
542

>  <Formula> (526)
C16H25NO2

>  <MolWeight> (526)
263.3752

>  <Cat> (526)
S9476

>  <Name> (526)
Dendrobine

>  <Form> (526)
Free Base

>  <CAS> (526)
2115-91-5

$$$$

csChFnd80/03272413172D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.2960    4.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2960    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    3.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    3.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7159    5.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5059    6.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8399    4.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    2.0047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4199    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    6.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5466    4.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259    6.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    7.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    8.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    3.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0049    3.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259    7.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    2.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9371    4.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3119    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878    4.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.7451    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
 12  1  1  0  0  0  0
  1 26  1  6  0  0  0
  6  2  1  0  0  0  0
 10  2  2  0  0  0  0
  7  3  1  0  0  0  0
 13  3  1  0  0  0  0
  3 28  1  1  0  0  0
  4  7  1  0  0  0  0
 17  4  1  0  0  0  0
  4 29  1  1  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 11  1  1  0  0  0
 19  5  1  0  0  0  0
  5  6  1  0  0  0  0
 20  6  1  0  0  0  0
  6 34  1  1  0  0  0
 14  7  1  0  0  0  0
  7 36  1  6  0  0  0
  8 18  1  0  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 16  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 14 10  1  0  0  0  0
 23 11  2  0  0  0  0
 27 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  1  0  0  0  0
 24 16  2  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 25 19  1  0  0  0  0
 21 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (527)
543

>  <Formula> (527)
C30H46O3

>  <MolWeight> (527)
454.68444

>  <Cat> (527)
S9505

>  <Name> (527)
Oleanonic Acid

>  <Synonyms> (527)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (527)
Others

>  <Form> (527)
Free Base

>  <CAS> (527)
17990-42-0

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

$$$$

csChFnd80/03272413172D

 50 53  0  0  0  0  0  0  0  0999 V2000
   14.7338    4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750    5.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0972    3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8147    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8003    6.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3626    6.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7974    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5629    2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700    1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113    7.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    8.3678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5685    8.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    9.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    7.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   10.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    8.3574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5503    9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   11.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    7.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    9.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   10.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490   12.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953    8.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   11.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.6398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2953    9.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   10.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    9.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    5.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    5.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   10.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    9.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   10.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    8.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6343    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  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  6  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
 11 14  2  0  0  0  0
 13 15  1  1  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  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 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
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (528)
544

>  <Formula> (528)
C36H49N5O8S

>  <MolWeight> (528)
711.86796

>  <Cat> (528)
S9567

>  <Name> (528)
Indinavir Sulfate

>  <Synonyms> (528)
Crixivan, L-735524, MK-639

>  <Target> (528)
HIV Protease

>  <Form> (528)
Sulfate

>  <CAS> (528)
157810-81-6

>  <URL> (528)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/03272413172D

 13 13  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
    2.4249    1.4000    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    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
    2.4249    0.0000    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
    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
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (529)
545

>  <Formula> (529)
C12H18O

>  <MolWeight> (529)
178.27072

>  <Cat> (529)
S6173

>  <Name> (529)
Amylmetacresol

>  <Synonyms> (529)
N/A

>  <Target> (529)
Anti-infection

>  <Form> (529)
free base

>  <CAS> (529)
1300-94-3

>  <URL> (529)
http://www.selleck.cn/products/amylmetacresol.html

$$$$

csChFnd80/03272413172D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2064    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    4.2078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    6.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (530)
546

>  <Formula> (530)
C7H6Cl2O

>  <MolWeight> (530)
177.02794

>  <Cat> (530)
S6067

>  <Name> (530)
2,4-dichlorobenzyl alcohol

>  <Synonyms> (530)
N/A

>  <Target> (530)
Anti-infection

>  <Form> (530)
free base

>  <CAS> (530)
1777-82-8

>  <URL> (530)
http://www.selleck.cn/products/2-4-dichlorobenzyl-alcohol.html

$$$$

csChFnd80/03272413172D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.2791    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    2.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    7.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.9186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    6.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    7.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0000    0.0000 R   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
  3  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
A   18
xH2O
M  END
>  <Mol_ID> (531)
547

>  <Formula> (531)
C8H10NO6PR

>  <MolWeight> (531)
247.141861

>  <Cat> (531)
S6115

>  <Name> (531)
Pyridoxal 5¡ä-phosphate hydrate

>  <Synonyms> (531)
pyridoxal phosphate, Vitamin B6 phosphate, PAL-P, PLP

>  <Target> (531)
Others

>  <Form> (531)
hydrate

>  <CAS> (531)
853645-22-4

>  <URL> (531)
http://www.selleck.cn/products/pyridoxal-5-phosphate-hydrate.html

$$$$

csChFnd80/03272413172D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (532)
548

>  <Formula> (532)
C6H5NO2

>  <MolWeight> (532)
123.1094

>  <Cat> (532)
S6249

>  <Name> (532)
Picolinic acid (PCL 016)

>  <Synonyms> (532)
N/A

>  <Target> (532)
Immunology & Inflamm

>  <Form> (532)
free base

>  <CAS> (532)
98-98-6

>  <URL> (532)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/03272413172D

 44 47  0  0  0  0  0  0  0  0999 V2000
   12.1244    6.3000    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
   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    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    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   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
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    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
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    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
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    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    2.1000    0.0000 C   0  0  2  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
    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
    3.6373    4.2000    0.0000 C   0  0  1  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    5.6000    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
    2.4249    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  2  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
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1645    8.6760    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  1  0  0  0
 24 30  1  0  0  0  0
 25 31  1  1  0  0  0
 25 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  6  0  0  0
 34 32  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  6  0  0  0
 39 42  1  6  0  0  0
 39 40  1  0  0  0  0
 40 43  1  1  0  0  0
A   44
xH2O
M  END
>  <Mol_ID> (533)
549

>  <Formula> (533)
C27H30O16R

>  <MolWeight> (533)
610.5175

>  <Cat> (533)
S6264

>  <Name> (533)
Rutin hydrate

>  <Synonyms> (533)
Quercetin-3-O-rutinoside, Rutoside, Sophorin

>  <Target> (533)
Others

>  <Form> (533)
free base

>  <CAS> (533)
207671-50-9

>  <URL> (533)
http://www.selleck.cn/products/rutin-hydrate.html

$$$$

csChFnd80/03272413172D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.3980    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2487    3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  1  8  1  0  0  0  0
  6  9  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (534)
550

>  <Formula> (534)
C10H16

>  <MolWeight> (534)
136.23404

>  <Cat> (534)
S6275

>  <Name> (534)
(?)-¦Â-Pinene

>  <Synonyms> (534)
Nopinene

>  <Target> (534)
Others

>  <Form> (534)
free base

>  <CAS> (534)
18172-67-3

>  <URL> (534)
http://www.selleck.cn/products/pinene.html

$$$$

csChFnd80/03272413172D

 42 41  0  0  0  0  0  0  0  0999 V2000
   16.9741    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    7.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    7.5807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3247    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4978    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9184    0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    2.1681    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 28  1  0  0  0  0
  6 21  1  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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
>  <Mol_ID> (535)
551

>  <Formula> (535)
C26H38Cl2N10O4

>  <MolWeight> (535)
625.55052

>  <Cat> (535)
S6288

>  <Name> (535)
Chlorhexidine diacetate

>  <Synonyms> (535)
Hibitane diacetate

>  <Target> (535)
Anti-infection

>  <Form> (535)
diacetate

>  <CAS> (535)
56-95-1

>  <URL> (535)
http://www.selleck.cn/products/chlorhexidine-diacetate.html

$$$$

csChFnd80/03272413172D

 55 55  0  0  0  0  0  0  0  0999 V2000
   10.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    8.4870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0876    9.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124    7.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    9.6995    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4000    9.6995    0.0000 S   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
   12.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    8.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124   10.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   10.9119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    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
    2.1000    3.6373    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
    0.7000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   12.1244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   12.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   11.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   13.3368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7585   13.3129    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5048   10.9912    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.2264    9.7429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.8964    0.0158    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 36  2  0  0  0  0
 35 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (536)
552

>  <Formula> (536)
C28H17N5Na4O14S4

>  <MolWeight> (536)
867.67876

>  <Cat> (536)
S6339

>  <Name> (536)
Black PN

>  <Synonyms> (536)
Brilliant Black BN

>  <Target> (536)
Others

>  <Form> (536)
free base

>  <CAS> (536)
2519-30-4

>  <URL> (536)
http://www.selleck.cn/products/black-pn.html

$$$$

csChFnd80/03272413172D

 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
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    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
    8.4744    0.7049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    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
  1  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
  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
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (537)
553

>  <Formula> (537)
C13H8Cl2N2O4

>  <MolWeight> (537)
327.11962

>  <Cat> (537)
S3030

>  <Name> (537)
Niclosamide

>  <Synonyms> (537)
Niclocide

>  <Target> (537)
STAT

>  <Form> (537)
Free Base

>  <CAS> (537)
50-65-7

>  <URL> (537)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/03272413172D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4952    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
    2.4208    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    4.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    5.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8910    6.2904    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3160    3.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    5.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5285    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7409    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7409    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5285    4.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5285    5.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160    0.6951    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
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  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 10  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 16  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (538)
554

>  <Formula> (538)
C20H18F2N3NaO5

>  <MolWeight> (538)
441.3605964

>  <Cat> (538)
S4642

>  <Name> (538)
Dolutegravir Sodium

>  <Synonyms> (538)
GSK-1349572A

>  <Target> (538)
Integrase

>  <Form> (538)
Sodium

>  <CAS> (538)
1051375-19-9

>  <URL> (538)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.5000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  6  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2 15  1  0  0  0  0
 21  2  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  1  0  0  0  0
 25  5  2  0  0  0  0
  6 23  1  0  0  0  0
  8  6  2  0  0  0  0
 17  6  1  0  0  0  0
 24  7  2  0  0  0  0
 19  9  2  0  0  0  0
 18 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 16  1  0  0  0  0
 16 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (539)
555

>  <Formula> (539)
C21H25ClN2O3

>  <MolWeight> (539)
388.8878

>  <Cat> (539)
S5940

>  <Name> (539)
Bepotastine

>  <Synonyms> (539)
N/A

>  <Target> (539)
Histamine Receptor

>  <Form> (539)
Free Base

>  <CAS> (539)
125602-71-3

>  <URL> (539)
http://www.selleck.cn/products/bepotastine.html

$$$$

csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 Br  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
    7.2746    6.3000    0.0000 Br  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
    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
    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  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
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (540)
556

>  <Formula> (540)
C14H20Br2N2

>  <MolWeight> (540)
376.13

>  <Cat> (540)
S5943

>  <Name> (540)
Bromhexine

>  <Synonyms> (540)
N/A

>  <Target> (540)
Others

>  <Form> (540)
Free Base

>  <CAS> (540)
3572-43-8

>  <URL> (540)
http://www.selleck.cn/products/bromhexine.html

$$$$

csChFnd80/03272413172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    6.3000    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    2.8000    0.0000 N   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
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    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
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  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    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    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
  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  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (541)
557

>  <Formula> (541)
C20H22ClN3O

>  <MolWeight> (541)
355.86118

>  <Cat> (541)
S5948

>  <Name> (541)
Amodiaquine

>  <Synonyms> (541)
N/A

>  <Target> (541)
Anti-infection

>  <Form> (541)
Free Base

>  <CAS> (541)
86-42-0

>  <URL> (541)
http://www.selleck.cn/products/amodiaquine.html

$$$$

csChFnd80/03272413172D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402    1.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (542)
558

>  <Formula> (542)
C12H19Cl2NO

>  <MolWeight> (542)
264.19136

>  <Cat> (542)
S6407

>  <Name> (542)
Tulobuterol hydrochloride

>  <Synonyms> (542)
N/A

>  <Target> (542)
Adrenergic Receptor

>  <Form> (542)
hydrochloride

>  <CAS> (542)
56776-01-3

>  <URL> (542)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/03272413172D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8774    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (543)
559

>  <Formula> (543)
C18H27NO3

>  <MolWeight> (543)
305.41188

>  <Cat> (543)
S6409

>  <Name> (543)
Zucapsaicin

>  <Synonyms> (543)
N/A

>  <Target> (543)
TRPV

>  <Form> (543)
Free Base

>  <CAS> (543)
25775-90-0

>  <URL> (543)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/03272413172D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    7.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    7.1036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (544)
560

>  <Formula> (544)
C19H20ClN3

>  <MolWeight> (544)
325.8352

>  <Cat> (544)
S6410

>  <Name> (544)
Clemizole

>  <Synonyms> (544)
N/A

>  <Target> (544)
Histamine Receptor

>  <Form> (544)
Free Base

>  <CAS> (544)
442-52-4

>  <URL> (544)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/03272413172D

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.4869    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    6.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8318    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3994    6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
 12  9  1  1  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (545)
561

>  <Formula> (545)
C25H35N3O2

>  <MolWeight> (545)
409.5643

>  <Cat> (545)
S6418

>  <Name> (545)
PF 429242

>  <Synonyms> (545)
N/A

>  <Target> (545)
S1P Receptor

>  <Form> (545)
Free Base

>  <CAS> (545)
947303-87-9

>  <URL> (545)
http://www.selleck.cn/products/pf429242.html

$$$$

csChFnd80/03272413172D

 37 39  0  0  0  0  0  0  0  0999 V2000
   12.4280    6.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7280    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7336    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    6.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4272    3.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3273    5.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4280    8.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3279    7.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5242    7.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7265    2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6296    3.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8192    8.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6307    8.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3210    2.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3293    9.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2279    8.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6211    1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3201    0.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3980    2.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    0.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    2.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1372    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1372    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5372    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7372    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 27  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
 29 32  2  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> (546)
562

>  <Formula> (546)
C23H32N6O6S2

>  <MolWeight> (546)
552.66678

>  <Cat> (546)
S6452

>  <Name> (546)
Delavirdine (mesylate)

>  <Synonyms> (546)
N/A

>  <Target> (546)
Reverse Transcriptas

>  <Form> (546)
mesylate

>  <CAS> (546)
147221-93-0

>  <URL> (546)
http://www.selleck.cn/products/delavirdine.html

$$$$

csChFnd80/03272413172D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.8230    2.3673    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
    0.8230    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    9.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    8.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    7.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    7.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    9.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    9.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    9.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    7.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    7.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   11.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   11.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    7.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    7.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    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  5  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  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (547)
563

>  <Formula> (547)
C19H18O9

>  <MolWeight> (547)
390.34082

>  <Cat> (547)
S6453

>  <Name> (547)
Bicyclol 

>  <Synonyms> (547)
SY-801

>  <Target> (547)
Others

>  <Form> (547)
Free Base

>  <CAS> (547)
118159-48-1

>  <URL> (547)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/03272413172D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5444    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.7444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    8.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    9.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158    4.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    3.3150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3702    3.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3702    5.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5028    2.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    3.4942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3565    1.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9144    2.6713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1934    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7681    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9452    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3260    2.4178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3397    4.6331    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4880    3.7736    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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  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  2  0  0  0  0
 21 17  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
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
M  END
>  <Mol_ID> (548)
564

>  <Formula> (548)
C22H16F4N4OS

>  <MolWeight> (548)
460.4472528

>  <Cat> (548)
S8793

>  <Name> (548)
ULK-101

>  <Synonyms> (548)
N/A

>  <Target> (548)
Autophagy

>  <Form> (548)
Free Base

>  <CAS> (548)
no cas

>  <URL> (548)
http://www.selleck.cn/products/ulk-101.html

$$$$

csChFnd80/03272413172D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6214    6.0366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1503    7.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0958    8.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2747    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
    4.8497    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    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
    6.7765    8.1290    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
    9.8749    6.6243    0.0000 O   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
   15.0467   10.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6764   10.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7564    9.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3861    9.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5090    8.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9643   11.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238   10.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4661    8.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  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  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
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 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
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
  1 22  2  0  0  0  0
 13 23  2  0  0  0  0
  6 24  1  6  0  0  0
 12 25  1  6  0  0  0
 18 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 14 34  1  0  0  0  0
 19 35  1  6  0  0  0
  8 36  1  1  0  0  0
  9 37  1  6  0  0  0
M  END
>  <Mol_ID> (549)
568

>  <Formula> (549)
C26H34O8

>  <MolWeight> (549)
474.54336

>  <Cat> (549)
S6588

>  <Name> (549)
Methylprednisolone hemisuccinate

>  <Synonyms> (549)
N/A

>  <Target> (549)
Others

>  <Form> (549)
free base

>  <CAS> (549)
2921-57-5

>  <URL> (549)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/03272413172D

 41 45  0  0  0  0  0  0  0  0999 V2000
    3.6350    6.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    5.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394    2.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    1.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5019    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921    3.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7045    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0045    5.4475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9170    4.9350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045    3.0226    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    6.3115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    7.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    8.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    7.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    6.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    5.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6874    8.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9031    7.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1074    8.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1160    9.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058   10.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    9.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3198    7.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    8.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    7.6959    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  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
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  4 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 19 21  1  0  0  0  0
 25 26  1  0  0  0  0
 16 25  1  0  0  0  0
  3 15  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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 39 40  1  0  0  0  0
 35 39  1  0  0  0  0
 30 33  1  0  0  0  0
  2 27  1  0  0  0  0
  9 41  1  0  0  0  0
M  END
>  <Mol_ID> (550)
569

>  <Formula> (550)
C29H28F4N4O4

>  <MolWeight> (550)
572.5506328

>  <Cat> (550)
S8873

>  <Name> (550)
Letermovir(AIC246)

>  <Synonyms> (550)
N/A

>  <Target> (550)
Anti-infection

>  <Form> (550)
free base

>  <CAS> (550)
917389-32-3

>  <URL> (550)
http://www.selleck.cn/products/letermovir.html

$$$$

csChFnd80/03272413172D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8619    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    2.8213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2867    2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    4.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.0214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7115    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4677    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293    1.5599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    3.9970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4558    7.0426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744    6.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434    8.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6497    9.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8682    8.4639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0744    9.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (551)
570

>  <Formula> (551)
C21H24F3N3S

>  <MolWeight> (551)
407.4955696

>  <Cat> (551)
S5856

>  <Name> (551)
Trifluoperazine

>  <Synonyms> (551)
NSC-17474, RP-7623, SKF-5019

>  <Target> (551)
Dopamine Receptor

>  <Form> (551)
Free Base

>  <CAS> (551)
117-89-5

>  <URL> (551)
http://www.selleck.cn/products/trifluoperazine.html

$$$$

csChFnd80/03272413172D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.3691    6.5596    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0691    7.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    8.4720    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2815    4.8699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0691    4.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4940    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    7.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    2.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    4.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7064    4.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4740    2.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    4.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    2.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6667    2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    4.1699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6760    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    4.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9189    4.1699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1313    3.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1313    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3454    1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5590    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5590    3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3501    4.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7754    1.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6189    5.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2189    2.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7064    6.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9189    6.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9189    8.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1313    6.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7691    8.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    7.7117    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  2 39  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  6  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 35  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
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 19 15  1  1  0  0  0
 17 20  2  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
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  2  0  0  0  0
 25 34  2  0  0  0  0
 26 27  2  0  0  0  0
 31 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (552)
571

>  <Formula> (552)
C25H34CaN3O9PS

>  <MolWeight> (552)
623.668921

>  <Cat> (552)
S6581

>  <Name> (552)
Fosamprenavir calcium salt

>  <Synonyms> (552)
N/A

>  <Target> (552)
HIV Protease

>  <Form> (552)
Calcium salt

>  <CAS> (552)
226700-81-8

>  <URL> (552)
http://www.selleck.cn/products/fosamprenavir-calcium-salt.html

$$$$

csChFnd80/03272413172D

 38 40  0  0  0  0  0  0  0  0999 V2000
    6.0719    3.5515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2955    4.2431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8680    4.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0719    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    5.6464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6657    3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    3.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8680    5.6464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9081    1.4167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6323    6.0853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0587    6.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4303    4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    6.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598    7.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8162    6.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4303    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561    7.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7606    7.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8047    8.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0883    8.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252   10.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1324    9.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4359    8.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7162    7.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4444    9.8460    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8570    2.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    2.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    7.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6604    9.8323    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  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
  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 37  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 16  1  1  0  0  0
  8 11  1  0  0  0  0
  9 17  1  6  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  6  0  0  0
 10 12  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (553)
572

>  <Formula> (553)
C26H33NaO8

>  <MolWeight> (553)
496.52519

>  <Cat> (553)
S6593

>  <Name> (553)
Methylprednisolone sodium succinate

>  <Synonyms> (553)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (553)
Immunology & Inflamm

>  <Form> (553)
Sodium succinate

>  <CAS> (553)
2375/3/3

>  <URL> (553)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/03272413172D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    3.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    3.9174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    5.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847    5.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793    6.8749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5377    7.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5103    6.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8687    6.5452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2546    7.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    8.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5855    7.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9439    7.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3298    8.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3573    9.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9989    9.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2820    8.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9236    8.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7747    4.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    2.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682    1.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.4000    0.0000 N   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
    2.4436    5.5999    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
  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  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 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
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
  9 23  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
  6 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 29  2  0  0  0  0
M  END
>  <Mol_ID> (554)
573

>  <Formula> (554)
C19H17N7O3

>  <MolWeight> (554)
391.38338

>  <Cat> (554)
S6616

>  <Name> (554)
ETC-159

>  <Synonyms> (554)
ETC-1922159

>  <Target> (554)
Wnt/beta-catenin

>  <Form> (554)
Free Base

>  <CAS> (554)
1638250-96-0

>  <URL> (554)
http://www.selleck.cn/products/etc-159.html

$$$$

csChFnd80/03272413172D

 35 39  0  0  0  0  0  0  0  0999 V2000
    8.8922    5.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546    7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    8.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    7.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500    6.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399    5.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224    8.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512    8.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    9.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    4.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    5.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    6.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    7.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    6.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    5.3850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    4.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105    7.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    6.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    3.2777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    2.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    1.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    1.1234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704    2.4480    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
    1.5613    8.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    9.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8822    4.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2345    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2244    4.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5767    4.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9390    5.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9491    6.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5968    6.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5198    3.4943    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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 18 19  2  0  0  0  0
 17 19  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  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
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 11 20  1  0  0  0  0
 26 27  1  0  0  0  0
 14 26  1  0  0  0  0
  9 18  1  0  0  0  0
  4  7  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 34  1  0  0  0  0
 29 34  2  0  0  0  0
 28 35  2  0  0  0  0
  1 28  1  0  0  0  0
M  END
>  <Mol_ID> (555)
574

>  <Formula> (555)
C24H23N7O4

>  <MolWeight> (555)
473.48392

>  <Cat> (555)
S6625

>  <Name> (555)
Temsavir (BMS-626529)

>  <Synonyms> (555)
N/A

>  <Target> (555)
HIV Protease

>  <Form> (555)
Free Base

>  <CAS> (555)
701213-36-7

>  <URL> (555)
http://www.selleck.cn/products/temsavir-bms-626529.html

$$$$

csChFnd80/03272413172D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0592    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4846    4.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    7.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    7.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    4.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    8.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    7.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    9.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9146    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    6.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9146    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3279    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    4.1790    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3279    0.6918    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 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 12  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 25 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (556)
575

>  <Formula> (556)
C23H15F2NO2

>  <MolWeight> (556)
375.3675064

>  <Cat> (556)
S6626

>  <Name> (556)
Brequinar

>  <Synonyms> (556)
NSC 368390, DuP-785

>  <Target> (556)
Dehydrogenase

>  <Form> (556)
Free Base

>  <CAS> (556)
96187-53-0

>  <URL> (556)
http://www.selleck.cn/products/brequinar.html

$$$$

csChFnd80/03272413172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.5456    2.5325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8771    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    2.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8771    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    1.3743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    0.7007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    3.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    4.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849    5.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131    2.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    0.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5143    2.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
 11  1  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  8  3  1  0  0  0  0
  4  7  2  0  0  0  0
  5  4  1  0  0  0  0
 15  5  2  0  0  0  0
  6 12  1  0  0  0  0
 16  6  2  0  0  0  0
 18  6  1  0  0  0  0
 19  6  1  0  0  0  0
 10  8  2  0  0  0  0
 20  8  1  0  0  0  0
  9 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 17  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (557)
576

>  <Formula> (557)
C10H14N5O4P

>  <MolWeight> (557)
299.223021

>  <Cat> (557)
S6729

>  <Name> (557)
Besifovir

>  <Synonyms> (557)
N/A

>  <Target> (557)
Anti-infection

>  <Form> (557)
Free Base

>  <CAS> (557)
441785-25-7

>  <URL> (557)
http://www.selleck.cn/products/besifovir.html

$$$$

csChFnd80/03272413172D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9688    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
    6.2667    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646    4.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    7.2764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    7.8585    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    5.7777    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
    9.0770    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0138    2.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3832    2.6565    0.0000 C   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
   10.8790    5.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    1.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8874    0.2846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6894    1.9072    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3118    0.6281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 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> (558)
577

>  <Formula> (558)
C19H13F5N6

>  <MolWeight> (558)
420.338736

>  <Cat> (558)
S8820

>  <Name> (558)
PTC596

>  <Synonyms> (558)
N/A

>  <Target> (558)
BMI-1

>  <Form> (558)
Free Base

>  <CAS> (558)
1610964-64-1

>  <URL> (558)
http://www.selleck.cn/products/ptc596.html

$$$$

csChFnd80/03272413172D

 33 36  0  0  0  0  0  0  0  0999 V2000
   16.7649    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5524    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7649    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9773    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3400    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1274    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4055    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4687    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1897    1.6834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3360    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7055    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
  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  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
 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
 22 26  1  0  0  0  0
 19 26  1  0  0  0  0
 27 28  1  0  0  0  0
 18 27  1  0  0  0  0
 15 16  1  0  0  0  0
 13 15  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  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
 29 33  1  0  0  0  0
 31  4  1  6  0  0  0
M  END
>  <Mol_ID> (559)
579

>  <Formula> (559)
C23H24N4O6

>  <MolWeight> (559)
452.45986

>  <Cat> (559)
S6689

>  <Name> (559)
Merimepodib

>  <Synonyms> (559)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (559)
Dehydrogenase

>  <Form> (559)
Free Base

>  <CAS> (559)
198821-22-6

>  <URL> (559)
http://www.selleck.cn/products/merimepodib.html

$$$$

csChFnd80/03272413172D

 78 87  0  0  0  0  0  0  0  0999 V2000
    1.2207   12.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   10.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   10.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   12.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   12.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   10.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   10.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810   10.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928   10.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075   14.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865   15.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508   12.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698   12.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855   12.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839   14.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566   15.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462   14.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7066   12.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   12.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032   10.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7195   10.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   10.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9180   12.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1227   13.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412   12.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5472   13.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5363   14.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095   15.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1087   14.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3514   10.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1440   10.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5689   10.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1335    8.8103    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8506    8.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    8.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9172    8.1173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2837    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   15.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264   16.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101   15.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455   16.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   14.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    9.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041   11.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7396   15.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3001   16.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1335   11.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7081    8.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1659    4.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9516    3.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9433    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3641    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3665    3.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7516    5.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7516    4.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1682    5.5859    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.9528    6.2931    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.8670    6.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8556    6.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5608    8.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5739    5.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5766    4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7859    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9931    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9836    5.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7736    6.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7546    3.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7233    1.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5669    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7761    2.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2013    3.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3286    5.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7951    6.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7786    7.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 36 35  1  0  0  0  0
 13  8  1  0  0  0  0
 36 37  1  0  0  0  0
 16 17  2  0  0  0  0
 17 38  1  0  0  0  0
 17 12  1  0  0  0  0
 29 39  1  0  0  0  0
  1  2  2  0  0  0  0
 10 40  2  0  0  0  0
  5  4  2  0  0  0  0
 16 41  1  0  0  0  0
 18 19  2  0  0  0  0
  4 42  1  0  0  0  0
  8  9  1  0  0  0  0
  1 43  1  0  0  0  0
 19 20  1  0  0  0  0
  2 44  1  0  0  0  0
  9 20  1  0  0  0  0
  7 45  2  0  0  0  0
 20 21  2  0  0  0  0
  8 46  2  0  0  0  0
 14 19  1  0  0  0  0
 27 47  1  0  0  0  0
 21 22  1  0  0  0  0
 28 48  1  0  0  0  0
  4  1  1  0  0  0  0
 22 49  1  0  0  0  0
 22 23  2  0  0  0  0
 21 50  1  0  0  0  0
 23 18  1  0  0  0  0
  5  6  1  0  0  0  0
 51 52  2  0  0  0  0
 18 10  1  0  0  0  0
 52 53  1  0  0  0  0
 24 25  2  0  0  0  0
 53 54  2  0  0  0  0
 10 11  1  0  0  0  0
 54 55  1  0  0  0  0
 25 26  1  0  0  0  0
 55 56  2  0  0  0  0
 56 51  1  0  0  0  0
 57 58  1  0  0  0  0
 11 15  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 59 60  1  0  0  0  0
 60 57  1  0  0  0  0
 58 51  1  0  0  0  0
 56 65  1  0  0  0  0
  2  3  1  0  0  0  0
 64 61  1  0  0  0  0
 28 29  2  0  0  0  0
 59 62  1  0  0  0  0
 62 61  1  0  0  0  0
 29 24  1  0  0  0  0
 61 63  2  0  0  0  0
 23 24  1  0  0  0  0
 12 13  2  0  0  0  0
 64 65  2  0  0  0  0
 25 30  1  0  0  0  0
 65 66  1  0  0  0  0
  3  6  2  0  0  0  0
 66 67  2  0  0  0  0
 30 31  1  0  0  0  0
 67 68  1  0  0  0  0
 13 14  1  0  0  0  0
 68 69  2  0  0  0  0
 69 64  1  0  0  0  0
 30 32  2  0  0  0  0
 58 70  2  0  0  0  0
  5 12  1  0  0  0  0
 53 71  1  0  0  0  0
 31 33  1  0  0  0  0
 55 72  1  0  0  0  0
 14 15  2  0  0  0  0
 66 73  1  0  0  0  0
  7 34  1  0  0  0  0
 67 74  1  0  0  0  0
  6  7  1  0  0  0  0
 68 75  1  0  0  0  0
 34 35  1  0  0  0  0
 54 76  1  0  0  0  0
 15 16  1  0  0  0  0
 59 77  1  0  0  0  0
 33 36  1  0  0  0  0
 77 78  2  0  0  0  0
 33 60  1  0  0  0  0
M  END
>  <Mol_ID> (560)
580

>  <Formula> (560)
C48H28O30

>  <MolWeight> (560)
1084.71792

>  <Cat> (560)
S9131

>  <Name> (560)
Punicalagin

>  <Synonyms> (560)
N/A

>  <Target> (560)
Immunology & Inflammation related

>  <Form> (560)
Free Base

>  <CAS> (560)
65995-63-3

>  <URL> (560)
http://www.selleck.cn/products/punicalagin.html

$$$$

csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.4036    4.8510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1036    3.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    2.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5034    3.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2036    2.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6030    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3026    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2022    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5026    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    5.9844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038    4.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805    3.7192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5536    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  5  1  0  0  0  0
 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
 11 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
 15 19  2  0  0  0  0
 14 16  2  0  0  0  0
 20 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (561)
581

>  <Formula> (561)
C15H13N3O2S

>  <MolWeight> (561)
299.34762

>  <Cat> (561)
S2418

>  <Name> (561)
Frentizole

>  <Synonyms> (561)
Frentizol

>  <Target> (561)
Beta Amyloid

>  <Form> (561)
Free Base

>  <CAS> (561)
26130-02-9

>  <URL> (561)
http://www.selleck.cn/products/frentizole.html

$$$$

csChFnd80/03272413172D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5113    2.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0603    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9589    0.4859    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
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 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  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 16  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
M  END
>  <Mol_ID> (562)
582

>  <Formula> (562)
C16H19Cl2N3O4S

>  <MolWeight> (562)
420.31076

>  <Cat> (562)
S8900

>  <Name> (562)
SR18662 

>  <Synonyms> (562)
N/A

>  <Target> (562)
KLF

>  <Form> (562)
Free Base

>  <CAS> (562)
no cas

>  <URL> (562)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 N   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
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 F   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (563)
583

>  <Formula> (563)
C15H14FN3O2

>  <MolWeight> (563)
287.2889632

>  <Cat> (563)
S8962

>  <Name> (563)
BRD3308

>  <Synonyms> (563)
N/A

>  <Target> (563)
HDAC

>  <Form> (563)
Free Base

>  <CAS> (563)
1550053-02-5

>  <URL> (563)
http://www.selleckchem.com/products/brd3308.html

$$$$

csChFnd80/03272413172D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.6100    1.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9817    2.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1282    3.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8456    4.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    3.1131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5187    3.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    2.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    3.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0205    1.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3382    4.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840    3.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8474    4.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8474    5.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018    6.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3382    5.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    6.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597    6.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2903    5.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  1 11  1  6  0  0  0
  2 12  1  6  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (564)
584

>  <Formula> (564)
C13H19N3O7

>  <MolWeight> (564)
329.30586

>  <Cat> (564)
S8969

>  <Name> (564)
EIDD-2801

>  <Synonyms> (564)
N/A

>  <Target> (564)
Anti-infection

>  <Form> (564)
Free Base

>  <CAS> (564)
2349386-89-4

>  <URL> (564)
http://www.selleckchem.com/products/eidd-2801.html

$$$$

csChFnd80/03272413172D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4115    7.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    6.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    5.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    5.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    7.1602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6847    3.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    2.8588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    4.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    5.1241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847    3.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847    5.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1847    5.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8847    3.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1847    2.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847    2.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2846    3.9915    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9846    2.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9846    5.2040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3978    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    3.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  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
  7 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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 18  1  0  0  0  0
  7 12  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
  9 21  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (565)
585

>  <Formula> (565)
C20H13FN4O2

>  <MolWeight> (565)
360.3412232

>  <Cat> (565)
S5183

>  <Name> (565)
PD 169316

>  <Synonyms> (565)
N/A

>  <Target> (565)
p38 MAPK

>  <Form> (565)
Free Base

>  <CAS> (565)
152121-53-4

>  <URL> (565)
http://www.selleckchem.com/products/pd-169316.html

$$$$

csChFnd80/03272413172D

 21 24  0  0  0  0  0  0  0  0999 V2000
    5.0200    0.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526    0.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    1.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    3.6417    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.0407    4.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9748    3.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    2.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9031    2.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7603    4.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7684    2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4909    2.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481    4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  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
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 16 18  2  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (566)
586

>  <Formula> (566)
C16H11BrN2O2

>  <MolWeight> (566)
343.17474

>  <Cat> (566)
S6782

>  <Name> (566)
Anle138b

>  <Synonyms> (566)
N/A

>  <Target> (566)
Others

>  <Form> (566)
Free Base

>  <CAS> (566)
882697-00-9

>  <URL> (566)
http://www.selleckchem.com/products/anle138b.html

$$$$

csChFnd80/03272413172D

 61 66  0  0  0  0  0  0  0  0999 V2000
   22.2155    2.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0407    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   14.9466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   12.5300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.6912   13.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3995    8.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5245    7.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7746   11.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3580   10.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7331    9.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   14.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6078   10.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9829    9.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1902    7.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5700    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8915   13.7383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582   11.6406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665   13.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8868    9.6709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8237   10.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1237   11.9238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.7541   11.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1912   10.2404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1912   11.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3995    9.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1768    8.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1912   13.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5865   11.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7960   11.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7746   10.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5513    5.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5663    9.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5648    4.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9271    3.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2124    5.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1497    9.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9372    2.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2223    4.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5849    3.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414   10.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5983    2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8174    0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0606    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5248   10.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5800    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5249   11.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3122    9.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3122   12.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0997   10.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0998   11.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8915   12.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   11.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665   12.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790   14.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499   12.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373   11.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499   13.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   12.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   14.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   13.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   13.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  1 45  1  0  0  0  0
  2 61  1  0  0  0  0
  3 61  1  0  0  0  0
  4 61  1  0  0  0  0
 21  5  1  6  0  0  0
  6 25  2  0  0  0  0
  7 26  2  0  0  0  0
  8 30  2  0  0  0  0
  9 32  1  0  0  0  0
  9 36  1  0  0  0  0
 10 40  1  0  0  0  0
 10 44  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  0  0  0  0
 12 25  1  0  0  0  0
 23 13  1  1  0  0  0
 13 30  1  0  0  0  0
 14 26  1  0  0  0  0
 14 31  1  0  0  0  0
 15 42  1  0  0  0  0
 15 45  2  0  0  0  0
 16 51  1  0  0  0  0
 16 54  2  0  0  0  0
 17 53  1  0  0  0  0
 17 55  1  0  0  0  0
 18 53  2  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  1  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 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  2  0  0  0  0
 36 40  1  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  2  0  0  0  0
 58 60  2  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (567)
588

>  <Formula> (567)
C43H46F3N7O7S

>  <MolWeight> (567)
861.9282496

>  <Cat> (567)
S8888

>  <Name> (567)
GMB-475

>  <Synonyms> (567)
N/A

>  <Target> (567)
PROTAC

>  <Form> (567)
Free Base

>  <CAS> (567)
no cas

>  <URL> (567)
http://www.selleckchem.com/products/gmb-475.html

$$$$

csChFnd80/03272413172D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.7935    0.8293    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7972    8.3744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5086    3.9468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2220    5.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    4.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    7.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7972    5.5744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    6.2407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    6.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4812    3.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    7.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0096    6.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    5.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0096    7.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6511    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673    6.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    8.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    7.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    5.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1723    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0299    2.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    5.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9297    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4510    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    6.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    5.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    7.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  2  0  0  0  0
  5 19  2  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  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
M  END
>  <Mol_ID> (568)
589

>  <Formula> (568)
C21H16ClFN2O3S

>  <MolWeight> (568)
430.8797432

>  <Cat> (568)
S8954

>  <Name> (568)
STING agonist-1 (G10)

>  <Synonyms> (568)
N/A

>  <Target> (568)
STING

>  <Form> (568)
Free Base

>  <CAS> (568)
702662-50-8

>  <URL> (568)
http://www.selleckchem.com/products/sting-agonist-1-g10.html

$$$$

csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.8003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    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
    2.4248    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1248    0.0008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    0.0003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9099    4.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  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
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
  1 11  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
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
  3 19  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
>  <Mol_ID> (569)
590

>  <Formula> (569)
C18H13ClF3N3O2

>  <MolWeight> (569)
395.7629296

>  <Cat> (569)
S0285

>  <Name> (569)
Bay?41-4109?racemate

>  <Synonyms> (569)
BAY41-4109  Racemic

>  <Target> (569)
Anti-infection

>  <Form> (569)
Free Base

>  <CAS> (569)
298708-79-9

>  <URL> (569)
http://www.selleckchem.com/products/bay41-4109-racemic.html

$$$$

csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
   14.8233    6.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4539    5.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5865    3.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5233    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9156    4.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7693    3.4157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3080    4.6617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0620    6.2004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5  6  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  1  0  0  0  0
 16 17  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
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 19 24  1  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 12 27  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (570)
591

>  <Formula> (570)
C18H18F3N3O3

>  <MolWeight> (570)
381.3490296

>  <Cat> (570)
S0436

>  <Name> (570)
Pleconaril

>  <Synonyms> (570)
APO-P001, Picovir, VP 63843, WIN 63843

>  <Target> (570)
Anti-infection

>  <Form> (570)
Free Base

>  <CAS> (570)
153168-05-9

>  <URL> (570)
http://www.selleckchem.com/products/pleconaril.html

$$$$

csChFnd80/03272413172D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.6380    5.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    6.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636    4.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    4.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    6.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    5.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    3.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    5.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    6.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573    2.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1831    1.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (571)
592

>  <Formula> (571)
C8H11N5O2

>  <MolWeight> (571)
209.20524

>  <Cat> (571)
S0443

>  <Name> (571)
Desciclovir

>  <Synonyms> (571)
DCV, 6-Deoxyacyclovir, BW A515U

>  <Target> (571)
Anti-infection

>  <Form> (571)
Free Base

>  <CAS> (571)
84408-37-7

>  <URL> (571)
http://www.selleckchem.com/products/desciclovir.html

$$$$

csChFnd80/03272413172D

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.9266    4.2353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    8.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141    4.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    6.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    4.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017    7.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    7.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    4.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893    6.3353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2471    4.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    5.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400    7.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    5.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    3.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141    6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578    0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1390    6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1390    4.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3515    7.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3515    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5639    6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5639    4.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  9  6  1  1  0  0  0
  6 20  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (572)
593

>  <Formula> (572)
C22H17FN4O2

>  <MolWeight> (572)
388.3943832

>  <Cat> (572)
S0470

>  <Name> (572)
RSV604

>  <Synonyms> (572)
A-60444

>  <Target> (572)
Anti-infection

>  <Form> (572)
Free Base

>  <CAS> (572)
676128-63-5

>  <URL> (572)
http://www.selleckchem.com/products/rsv604.html

$$$$

csChFnd80/03272413172D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9793    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4041    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    5.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    5.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    5.7765    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.6165    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  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 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
 19 24  1  0  0  0  0
 26 27  2  0  0  0  0
 25 27  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 28  1  0  0  0  0
 13 23  1  0  0  0  0
  1 16  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <Mol_ID> (573)
594

>  <Formula> (573)
C20H19ClN6O2

>  <MolWeight> (573)
410.85686

>  <Cat> (573)
S6837

>  <Name> (573)
R-10015

>  <Synonyms> (573)
N/A

>  <Target> (573)
LIM kinase

>  <Form> (573)
Free Base

>  <CAS> (573)
2097938-51-5

>  <URL> (573)
http://www.selleckchem.com/products/r-10015.html

$$$$

csChFnd80/03272413172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6377    2.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    2.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    3.2751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3645    4.4871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4265    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    3.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    5.7664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.7007    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
    9.2799    4.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
>  <Mol_ID> (574)
595

>  <Formula> (574)
C10H13FN2O4

>  <MolWeight> (574)
244.2196232

>  <Cat> (574)
S6848

>  <Name> (574)
3'-Fluoro-3'-deoxythymidine (Alovudine)

>  <Synonyms> (574)
CL 184824, FddThd, FLT, MIV-310

>  <Target> (574)
Reverse Transcriptas

>  <Form> (574)
Free Base

>  <CAS> (574)
25526-93-6

>  <URL> (574)
http://www.selleckchem.com/products/3-fluoro-3-deoxythymidine.html

$$$$

csChFnd80/03272413172D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.4632    1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8421    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    1.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5642    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6028    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9821    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8795    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3976    2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0218    2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1740    4.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6954    5.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3168    5.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164    4.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2731    3.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9832    2.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1373    3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0413    5.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0734    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3867    4.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773    1.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5613    6.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4279    4.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    3.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    2.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    4.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    5.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  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
 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
 11 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
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 27 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 28 35  1  0  0  0  0
 25 26  1  0  0  0  0
 19 25  1  0  0  0  0
  1 17  1  0  0  0  0
 31 38  1  0  0  0  0
M  END
>  <Mol_ID> (575)
596

>  <Formula> (575)
C30H28O8

>  <MolWeight> (575)
516.53852

>  <Cat> (575)
S7862

>  <Name> (575)
Rottlerin

>  <Synonyms> (575)
Mallotoxin, NSC 56346, NSC 94525

>  <Target> (575)
PKC

>  <Form> (575)
Free Base

>  <CAS> (575)
82-08-6

>  <URL> (575)
http://www.selleckchem.com/products/rottlerin.html

$$$$

csChFnd80/03272413172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.7124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    2.2876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   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
    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
  1 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (576)
597

>  <Formula> (576)
C16H10ClF3N2O

>  <MolWeight> (576)
338.7116096

>  <Cat> (576)
S0076

>  <Name> (576)
ABX464

>  <Target> (576)
Anti-infection

>  <Form> (576)
free base

>  <CAS> (576)
1258453-75-6

>  <URL> (576)
http://www.selleckchem.com/products/abx464.html

$$$$

csChFnd80/03272413172D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6411    6.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    7.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5105    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    4.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    8.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    5.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627    8.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886    3.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404    1.9084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1494    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    7.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    6.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    6.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    7.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886    1.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162    4.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3618    0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8505    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811    9.6522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    9.6522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  8  3  2  0  0  0  0
  9  1  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 17  2  2  0  0  0  0
 18  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21  5  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 19 10  2  0  0  0  0
 16  8  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <Mol_ID> (577)
598

>  <Formula> (577)
C20H24Cl3N3O

>  <MolWeight> (577)
428.78306

>  <Cat> (577)
S0188

>  <Name> (577)
GSK369796 Dihydrochloride

>  <Target> (577)
Potassium Channel

>  <Form> (577)
Dihydrochloride

>  <CAS> (577)
1010411-21-8

>  <URL> (577)
http://www.selleckchem.com/products/gsk369796.html

$$$$

csChFnd80/03272413172D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8455    4.1976    0.0000 N   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
    6.0580    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0927    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
    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
    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
    6.1157    0.2309    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
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 11  1  0  0  0  0
 20 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> (578)
599

>  <Formula> (578)
C23H25ClN4O

>  <MolWeight> (578)
408.9238

>  <Cat> (578)
S0219

>  <Name> (578)
ML241 hydrochloride

>  <Target> (578)
ATPase

>  <Form> (578)
free base

>  <CAS> (578)
2070015-13-1

>  <URL> (578)
http://www.selleckchem.com/products/ml-241-hcl.html

$$$$

csChFnd80/03272413172D

 34 34  0  0  0  0  0  0  0  0999 V2000
    9.6996    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    0.5251    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.1245    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9583    5.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9120    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9996    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4984    2.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1245    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3909    1.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7462    1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.9124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6078    3.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.1124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6996    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  2  0  0  0  0
  6 22  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 27  2  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 16 12  1  1  0  0  0
 12 22  1  0  0  0  0
 21 13  1  1  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (579)
600

>  <Formula> (579)
C21H30N3NaO8S

>  <MolWeight> (579)
507.53297

>  <Cat> (579)
S0475

>  <Name> (579)
GC376

>  <Target> (579)
3C-Like Protease

>  <Form> (579)
free base

>  <CAS> (579)
1416992-39-6

>  <URL> (579)
http://www.selleckchem.com/products/gc376-sodium.html

$$$$

csChFnd80/03272413172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.5168    3.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    2.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313    1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    4.9283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    7.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.8549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    2.4634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1846    3.5976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1885    1.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5192    1.7672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6532    0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    6.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3300    4.9788    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  9  2  1  1  0  0  0
 11  3  1  1  0  0  0
  4 13  1  0  0  0  0
 10  5  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  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  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (580)
601

>  <Formula> (580)
C11H15ClN4O4

>  <MolWeight> (580)
302.7142

>  <Cat> (580)
S0787

>  <Name> (580)
3-Deazaadenosine hydrochloride

>  <Target> (580)
TNF-alpha

>  <Form> (580)
hydrochloride

>  <CAS> (580)
86583-19-9

>  <URL> (580)
http://www.selleckchem.com/products/3-deazaadenosine-hydrochloride.html

$$$$

csChFnd80/03272413172D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    7.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   10.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1244    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333   11.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   11.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4244    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    6.3147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.9147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5124    4.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458    2.1049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1582    2.8049    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
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 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 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (581)
602

>  <Formula> (581)
C14H8N2O8S2

>  <MolWeight> (581)
396.35192

>  <Cat> (581)
S2764

>  <Name> (581)
DTNB

>  <Target> (581)
Anti-infection

>  <Form> (581)
free base

>  <CAS> (581)
69-78-3

>  <URL> (581)
http://www.selleckchem.com/products/dtnb.html

$$$$

csChFnd80/03272413172D

 10 10  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 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    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
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (582)
603

>  <Formula> (582)
C7H7NO2

>  <MolWeight> (582)
137.13598

>  <Cat> (582)
S3220

>  <Name> (582)
Trigonelline

>  <Target> (582)
Phospholipase (e.g. 

>  <Form> (582)
free base

>  <CAS> (582)
535-83-1

>  <URL> (582)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/03272413172D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.5495    0.8200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5495    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (583)
604

>  <Formula> (583)
C5H7NOS

>  <MolWeight> (583)
129.18018

>  <Cat> (583)
S3251

>  <Name> (583)
Goitrin

>  <Target> (583)
Anti-infection

>  <Form> (583)
free base

>  <CAS> (583)
13190-34-6

>  <URL> (583)
http://www.selleckchem.com/products/goitrin.html

$$$$

csChFnd80/03272413172D

 38 45  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
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    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
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    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
    4.8455    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  6  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 15 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 13 32  1  0  0  0  0
 11 33  1  0  0  0  0
  3 34  1  0  0  0  0
  1 35  1  0  0  0  0
 23 36  1  0  0  0  0
  7 37  2  0  0  0  0
 25 38  2  0  0  0  0
M  END
>  <Mol_ID> (584)
605

>  <Formula> (584)
C30H16O8

>  <MolWeight> (584)
504.44324

>  <Cat> (584)
S3273

>  <Name> (584)
Hypericin

>  <Target> (584)
MAO

>  <Form> (584)
free base

>  <CAS> (584)
548-04-9

>  <URL> (584)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/03272413172D

 49 54  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5879    0.0000 O   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
    4.8413    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    6.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    6.9854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8371    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496   10.4854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620   12.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496   13.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8371   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.6854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620   15.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496   14.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   15.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6620   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   16.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    9.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143   11.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   13.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   15.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    5.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  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 12  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 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 27  1  0  0  0  0
 16 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  3 37  1  1  0  0  0
 17 38  1  1  0  0  0
 25 39  1  1  0  0  0
 26 40  1  1  0  0  0
 32 41  1  1  0  0  0
  2 42  1  6  0  0  0
  4 43  1  6  0  0  0
 15 44  1  6  0  0  0
 19 45  1  6  0  0  0
 24 46  1  6  0  0  0
 27 47  1  6  0  0  0
 31 48  1  6  0  0  0
 16 49  1  6  0  0  0
M  END
>  <Mol_ID> (585)
606

>  <Formula> (585)
C36H58O10

>  <MolWeight> (585)
650.83972

>  <Cat> (585)
S3287

>  <Name> (585)
Rosamultin

>  <Target> (585)
HIV Protease

>  <Form> (585)
free base

>  <CAS> (585)
88515-58-6

>  <URL> (585)
http://www.selleckchem.com/products/rosamultin.html

$$$$

csChFnd80/03272413172D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.3666    2.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8528    7.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0792    9.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    4.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    4.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441    8.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6013    9.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8640    8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    4.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (586)
607

>  <Formula> (586)
C19H12O7

>  <MolWeight> (586)
352.29438

>  <Cat> (586)
S3289

>  <Name> (586)
Daphnoretin

>  <Target> (586)
PKC

>  <Form> (586)
free base

>  <CAS> (586)
2034-69-7

>  <URL> (586)
http://www.selleckchem.com/products/daphnoretin.html

$$$$

csChFnd80/03272413172D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.6645   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6645   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   10.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   12.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   14.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4521   12.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    7.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    6.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    4.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2396    3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396    2.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4563    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730    2.3880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6730    3.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8854    4.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    5.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    7.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    3.8438    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
  1  8  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
 11 13  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 14  1  0  0  0  0
 14 13  1  1  0  0  0
 19 20  1  1  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 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 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (587)
608

>  <Formula> (587)
C25H24O12

>  <MolWeight> (587)
516.45086

>  <Cat> (587)
S3301

>  <Name> (587)
Cynarin

>  <Target> (587)
CD markers

>  <Form> (587)
free base

>  <CAS> (587)
30964-13-7

>  <URL> (587)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/03272413172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.5353    0.7463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    2.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    4.3293    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2100    3.0174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    3.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    2.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9648    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4215    5.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5752    2.2809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  2  0  0  0  0
  3  4  1  0  0  0  0
  7  3  2  0  0  0  0
  6  3  1  0  0  0  0
 12  4  2  0  0  0  0
  5  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  2  0  0  0  0
  9  7  1  0  0  0  0
  8  9  1  0  0  0  0
 15  8  2  0  0  0  0
 14  9  2  0  0  0  0
 16 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
>  <Mol_ID> (588)
609

>  <Formula> (588)
C10H6N2O3S2

>  <MolWeight> (588)
266.29624

>  <Cat> (588)
S6801

>  <Name> (588)
AKOS B018304

>  <Target> (588)
Anti-infection

>  <Form> (588)
free base

>  <CAS> (588)
6308-22-1

>  <URL> (588)
http://www.selleckchem.com/products/akos-b018304.html

$$$$

csChFnd80/03272413172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6499    7.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    4.9065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096    6.3040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    4.2078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6499    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    7.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    8.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    9.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    7.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    9.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    8.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    4.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 14  1  0  0  0  0
  3 20  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
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
  4  2  1  0  0  0  0
  4 23  1  1  0  0  0
M  END
>  <Mol_ID> (589)
611

>  <Formula> (589)
C20H20N2O

>  <MolWeight> (589)
304.3856

>  <Cat> (589)
S6845

>  <Name> (589)
GRL0617

>  <Target> (589)
DUB

>  <Form> (589)
free base

>  <CAS> (589)
1093070-16-6

>  <URL> (589)
http://www.selleckchem.com/products/grl0617.html

$$$$

csChFnd80/03272413172D

 18 16  0  0  0  0  0  0  0  0999 V2000
   19.2895    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2895    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5020    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5020    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5020    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0813    2.7976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.0459    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8688    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0459    2.5326    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   16.8731    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.0813    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2639    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.9615    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7369    4.0299    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.7222   27.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  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
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (590)
612

>  <Formula> (590)
C5H7N6NaO5S

>  <MolWeight> (590)
286.20105

>  <Cat> (590)
S6854

>  <Name> (590)
Triazavirin

>  <Target> (590)
Nucleoside Analog/An

>  <Form> (590)
free base

>  <CAS> (590)
928659-17-0

>  <URL> (590)
http://www.selleckchem.com/products/triazavirin.html

$$$$

csChFnd80/03272413172D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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  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
   14.5492    3.5000    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (591)
613

>  <Formula> (591)
C13H26O4

>  <MolWeight> (591)
246.34314

>  <Cat> (591)
S6867

>  <Name> (591)
Glyceryl monocaprate (Monocaprin)

>  <Target> (591)
Anti-infection

>  <Form> (591)
free base

>  <CAS> (591)
26402-22-2

>  <URL> (591)
http://www.selleckchem.com/products/monocaprin.html

$$$$

csChFnd80/03272413172D

 50 54  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   13.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   12.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   11.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516   13.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1516   13.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1416   12.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1416   11.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1516   10.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516   10.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2159   15.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0681   16.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4561   15.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5324   17.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6874    9.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0754    8.9195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8351    7.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6111    7.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9992    7.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5349    6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6827    5.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2946    5.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7589    6.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2184    3.7458    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   21.3662    2.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6064    3.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1422    2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4287    1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3103    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6097    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5154    1.9181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5918    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9053    2.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9816    3.2240    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  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  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 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  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
 37 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  6  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 43  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
M  END
>  <Mol_ID> (592)
614

>  <Formula> (592)
C41H52N4O4S

>  <MolWeight> (592)
696.94098

>  <Cat> (592)
S8512

>  <Name> (592)
Cenicriviroc

>  <Target> (592)
CCR

>  <Form> (592)
free base

>  <CAS> (592)
497223-25-3

>  <URL> (592)
http://www.selleckchem.com/products/cenicriviroc.html

$$$$

csChFnd80/03272413172D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8517    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4226    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0968    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7064    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8005    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (593)
615

>  <Formula> (593)
C6H9N3O3

>  <MolWeight> (593)
171.15396

>  <Cat> (593)
S8620

>  <Name> (593)
6-Diazo-5-oxo-L-norleucine

>  <Target> (593)
Glutaminase

>  <Form> (593)
free base

>  <CAS> (593)
157-03-9

>  <URL> (593)
http://www.selleckchem.com/products/6-diazo-5-oxo-l-norleucine.html

$$$$

csChFnd80/03272413172D

 80 89  0  0  0  0  0  0  0  0999 V2000
   12.3829   14.5583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8465    6.9454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584    5.6604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3543    8.9056    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752   15.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0466   11.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   16.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6589   12.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   19.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4242   15.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   17.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2263   13.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9666   10.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   13.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8485    9.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2195    6.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7122   11.5270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8085    9.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766   13.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8085    7.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   17.1316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9201   13.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6755   11.7736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3590   10.2579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8881   12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9284   11.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3966   12.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0590    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298    9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895   12.4157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0256    8.3454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2640   11.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2714    9.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503   13.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0590    7.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   11.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8485    7.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4838    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7818   12.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6256    8.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6605    9.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4624    8.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200   11.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1801    7.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737   12.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1801    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387   13.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4838    7.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3460    4.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1562    7.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713   14.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2714    6.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    6.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6522    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132    5.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7153    3.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5257    6.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7236    8.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   14.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4159   10.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033   15.7621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3527   11.8499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4092    3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   15.3297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7221   11.5589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8418    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397    3.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   13.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1547   10.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540   18.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8569   14.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0284   12.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   20.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3611   16.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 74  1  0  0  0  0
  6 61  2  0  0  0  0
  7 62  2  0  0  0  0
 66  8  1  1  0  0  0
  8 77  1  0  0  0  0
 67  9  1  6  0  0  0
  9 78  1  0  0  0  0
 10 75  1  0  0  0  0
 10 79  1  0  0  0  0
 11 76  1  0  0  0  0
 11 80  1  0  0  0  0
 12 75  2  0  0  0  0
 13 76  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 47  1  0  0  0  0
 15 61  1  0  0  0  0
 16 32  1  0  0  0  0
 16 48  1  0  0  0  0
 16 62  1  0  0  0  0
 17 52  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 39  1  0  0  0  0
 18 41  1  0  0  0  0
 19 40  1  0  0  0  0
 19 42  1  0  0  0  0
 20 41  2  0  0  0  0
 20 49  1  0  0  0  0
 21 42  2  0  0  0  0
 21 50  1  0  0  0  0
 63 22  1  6  0  0  0
 22 75  1  0  0  0  0
 64 23  1  1  0  0  0
 23 76  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  1  0  0  0
 25 27  1  0  0  0  0
 25 29  1  6  0  0  0
 26 27  1  0  0  0  0
 28 33  2  0  0  0  0
 28 35  1  0  0  0  0
 29 34  2  0  0  0  0
 29 36  1  0  0  0  0
 30 43  2  0  0  0  0
 30 44  1  0  0  0  0
 31 37  1  0  0  0  0
 31 41  1  6  0  0  0
 32 38  1  0  0  0  0
 32 42  1  1  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 53  2  0  0  0  0
 36 54  2  0  0  0  0
 37 45  1  0  0  0  0
 38 46  1  0  0  0  0
 39 49  2  0  0  0  0
 40 50  2  0  0  0  0
 43 60  1  0  0  0  0
 44 59  2  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 51 57  1  0  0  0  0
 51 58  1  0  0  0  0
 51 65  1  0  0  0  0
 52 59  1  0  0  0  0
 52 60  2  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 61 63  1  0  0  0  0
 62 64  1  0  0  0  0
 63 66  1  0  0  0  0
 64 67  1  0  0  0  0
 65 68  2  0  0  0  0
 65 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 68 72  1  0  0  0  0
 69 73  2  0  0  0  0
 72 74  2  0  0  0  0
 73 74  1  0  0  0  0
M  END
>  <Mol_ID> (594)
616

>  <Formula> (594)
C57H65F5N10O8

>  <MolWeight> (594)
1113.180216

>  <Cat> (594)
S9641

>  <Name> (594)
Pibrentasvir (ABT-530)

>  <Target> (594)
HCV Protease

>  <Form> (594)
free base

>  <CAS> (594)
1353900-92-1

>  <URL> (594)
http://www.selleckchem.com/products/pibrentasvir-abt-530-.html

$$$$

csChFnd80/03272413172D

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    9.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2024    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
    3.6500    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2656    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4780    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6905    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9029    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1153    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3278    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5402    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7526    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9651    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3899    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3278    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4780    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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  2  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  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 30 42  1  0  0  0  0
 26 43  1  0  0  0  0
 22 44  1  0  0  0  0
 18 45  1  0  0  0  0
 14 46  1  0  0  0  0
M  END
>  <Mol_ID> (595)
618

>  <Formula> (595)
C45H74O

>  <MolWeight> (595)
631.06846

>  <Cat> (595)
S2360

>  <Name> (595)
Solanesol (Nonaisoprenol)

>  <Synonyms> (595)
Nonaisoprenol, Betulanonaprenol

>  <Target> (595)
others

>  <Form> (595)
Free Base

>  <CAS> (595)
13190-97-1

>  <URL> (595)
https://www.selleckchem.com/products/solanesol-nonaisoprenol.html

$$$$

csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2539    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6166    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    6.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    5.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    7.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    8.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 25  2  0  0  0  0
  5  3  1  0  0  0  0
  3 11  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (596)
619

>  <Formula> (596)
C22H22N2O2

>  <MolWeight> (596)
346.42228

>  <Cat> (596)
S0515

>  <Name> (596)
PLpro inhibitor

>  <Synonyms> (596)
N/A

>  <Target> (596)
DUB. Anti-infection

>  <Form> (596)
Free Base

>  <CAS> (596)
1093070-14-4

>  <URL> (596)
https://www.selleckchem.com/products/plpro-inhibitor.html

$$$$

csChFnd80/03272413172D

 35 38  0  0  0  0  0  0  0  0999 V2000
    9.0710    4.4193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7188    4.0569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3564    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3463    1.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6986    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0610    3.4293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4133    3.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6886    1.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9840    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7289    5.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0913    6.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1013    7.3891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8891    8.0893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8891    9.4893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6766   10.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4642    9.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    8.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766    7.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   10.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   11.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   12.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   13.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   14.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642   15.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   15.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   14.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015   10.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3140    9.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3140    8.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891   10.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    6.7106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    6.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4333    5.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  6  0  0  0
  4  9  1  1  0  0  0
  9 10  1  0  0  0  0
  2 11  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 15 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 13  1  0  0  0  0
 15 32  1  1  0  0  0
 14 33  1  6  0  0  0
 13 34  1  6  0  0  0
  1 35  1  6  0  0  0
M  END
>  <Mol_ID> (597)
620

>  <Formula> (597)
C26H40O8

>  <MolWeight> (597)
480.591

>  <Cat> (597)
S9157

>  <Name> (597)
Neoandrographolide

>  <Synonyms> (597)
N/A

>  <Target> (597)
Immunology & Inflammation related

>  <Form> (597)
Free Base

>  <CAS> (597)
27215-14-1

>  <URL> (597)
https://www.selleckchem.com/products/neoandrographolide.html

$$$$

csChFnd80/03272413172D

 68 76  0  0  0  0  0  0  0  0999 V2000
   10.8957    3.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8957    2.0967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1130    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    2.0967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3304    3.4967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1130    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5342    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516    3.4967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5342    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9690    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9690    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7516    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5342    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661    3.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3835    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3835    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1661    6.2967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6783    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096    0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6009    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9690    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8096    0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6009    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6009    7.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3835    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661    7.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6801    9.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0801    9.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    0.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5342    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    2.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4812    3.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0598    3.4967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    2.0967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2772    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2772    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    5.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1729    4.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9555    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5874    3.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878    6.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    3.5033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4551    4.2406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2174    3.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2174    2.1845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4551    1.4406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6385    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    4.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    5.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878    7.6899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6985    8.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    9.7932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4878   10.4899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2772    9.7932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2772    8.3932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9091   10.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667   10.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    7.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878   11.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9091   11.8899    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  2  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  0  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  0  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
  2 19  1  1  0  0  0
 34 19  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 39 40  1  6  0  0  0
 38 41  1  1  0  0  0
 37 42  1  6  0  0  0
 36 43  1  1  0  0  0
 12 44  1  1  0  0  0
 44 23  1  0  0  0  0
 18 45  1  1  0  0  0
 16 46  1  1  0  0  0
 43 47  1  0  0  0  0
 48 42  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 48  1  0  0  0  0
 51 54  1  6  0  0  0
 50 55  1  1  0  0  0
 49 56  1  1  0  0  0
 52 57  1  1  0  0  0
 58 47  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 58  1  0  0  0  0
 60 64  1  1  0  0  0
 62 65  1  1  0  0  0
 63 66  1  6  0  0  0
 61 67  1  6  0  0  0
 64 68  1  0  0  0  0
M  END
>  <Mol_ID> (598)
621

>  <Formula> (598)
C48H78O17

>  <MolWeight> (598)
927.12272

>  <Cat> (598)
S9278

>  <Name> (598)
Saikosaponin C

>  <Synonyms> (598)
N/A

>  <Target> (598)
Anti-infection

>  <Form> (598)
Free Base

>  <CAS> (598)
20736-08-7

>  <URL> (598)
https://www.selleckchem.com/products/saikosaponin-c.html

$$$$

csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2113    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    7.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    5.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    4.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824    6.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989    8.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4255    8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6423    6.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    3.4421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7824    7.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    5.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6452    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    4.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    2.1081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    8.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    3.4457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6164    1.4368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0066    1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    7.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    2.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1866    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8552    5.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10  5  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
  9 26  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (599)
622

>  <Formula> (599)
C16H18O10

>  <MolWeight> (599)
370.30812

>  <Cat> (599)
S9296

>  <Name> (599)
Fraxin

>  <Synonyms> (599)
Fraxetin-8-O-glucoside

>  <Target> (599)
Immunology & Inflammation related/Anti-infec

>  <Form> (599)
Free Base

>  <CAS> (599)
524-30-1

>  <URL> (599)
https://www.selleckchem.com/products/fraxin.html

$$$$

csChFnd80/03272413172D

 25 29  0  0  0  0  0  0  0  0999 V2000
    3.6472    6.2794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   10.1666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    6.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986    7.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314    4.9226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    7.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    7.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    8.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    8.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9315    2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2315    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    3.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    6.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2315    3.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   10.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315    2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315    4.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3897    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9411    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1285    1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  2  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (600)
623

>  <Formula> (600)
C19H11N3OS2

>  <MolWeight> (600)
361.44014

>  <Cat> (600)
S0289

>  <Name> (600)
KIN1148

>  <Synonyms> (600)
N/A

>  <Target> (600)
anti-infection

>  <Form> (600)
Free Base

>  <CAS> (600)
1428729-56-9

>  <URL> (600)
https://www.selleckchem.com/products/kin1148.html

$$$$

csChFnd80/03272413172D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6293    4.8612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5391    6.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   10.4490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    6.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    4.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1687    5.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    9.0538    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0500    4.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2624    6.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625    4.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    6.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    4.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    4.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    6.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    8.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738    4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1577    6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    6.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    9.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3852    2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1711    7.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6897    2.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2929    1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9020    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5051    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  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
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 19  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (601)
624

>  <Formula> (601)
C21H19ClN4O4

>  <MolWeight> (601)
426.85296

>  <Cat> (601)
S0433

>  <Name> (601)
Nucleozin

>  <Synonyms> (601)
N/A

>  <Target> (601)
anti-infection

>  <Form> (601)
Free Base

>  <CAS> (601)
341001-38-5

>  <URL> (601)
https://www.selleckchem.com/products/nucleozin.html

$$$$

csChFnd80/03272413172D

 25 23  0  0  0  0  0  0  0  0999 V2000
    3.0520    0.0704    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.3619    3.1892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1907    1.2773    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134    0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680    1.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6175    2.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789    4.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    4.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    2.4578    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    6.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    2.4507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5011    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    3.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7784    1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    3.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    4.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    6.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    7.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  2 18  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
  3  7  2  0  0  0  0
  4 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  2  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (602)
625

>  <Formula> (602)
C12H22ClN4O6PS

>  <MolWeight> (602)
416.818041

>  <Cat> (602)
S2991

>  <Name> (602)
Thiamine monophosphate chloride dihydr

>  <Synonyms> (602)
Vitamin B1 Monophosphate Chloride, Sineurina, Phosphothiamine

>  <Target> (602)
others

>  <Form> (602)
Dihydrate

>  <CAS> (602)
273724-21-3

>  <URL> (602)
https://www.selleckchem.com/products/thiamine-monophosphate-chloride-dihydrat.ht

$$$$

csChFnd80/03272413172D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    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
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (603)
626

>  <Formula> (603)
C2H5O5P

>  <MolWeight> (603)
140.031861

>  <Cat> (603)
S3356

>  <Name> (603)
Phosphonoacetic acid

>  <Synonyms> (603)
PAA

>  <Target> (603)
Anti-infection. DNA/RNA Synthesis

>  <Form> (603)
Free Base

>  <CAS> (603)
4408-78-0

>  <URL> (603)
https://www.selleckchem.com/products/phosphonoacetic-acid.html

$$$$

csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.1592    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9613    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8981    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4022    3.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922    4.7414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922    2.7615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4123    4.7414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    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
    6.9857    0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    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
  7 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  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  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> (604)
627

>  <Formula> (604)
C15H17F3N2O

>  <MolWeight> (604)
298.3034896

>  <Cat> (604)
S8950

>  <Name> (604)
MYF-01-37

>  <Synonyms> (604)
N/A

>  <Target> (604)
YAP

>  <Form> (604)
Free Base

>  <CAS> (604)
unknown

>  <URL> (604)
https://www.selleckchem.com/products/myf-01-37.html

$$$$

csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.8977    0.0000 Cl  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
    4.8497    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    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    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   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
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    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
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 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
 11 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 11  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <Mol_ID> (605)
629

>  <Formula> (605)
C22H23ClN2O2

>  <MolWeight> (605)
382.88322

>  <Cat> (605)
S9636

>  <Name> (605)
DRB18

>  <Synonyms> (605)
N/A

>  <Target> (605)
GLUT

>  <Form> (605)
Free Base

>  <CAS> (605)
unknown

>  <URL> (605)
https://www.selleckchem.com/products/drb18.html

$$$$

csChFnd80/03272413172D

 43 47  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1697    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1697    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 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  7  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 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
 22 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (606)
630

>  <Formula> (606)
C32H33ClN8O2

>  <MolWeight> (606)
597.10982

>  <Cat> (606)
S9643

>  <Name> (606)
DGY-06-116

>  <Synonyms> (606)
N/A

>  <Target> (606)
Src

>  <Form> (606)
Free Base

>  <CAS> (606)
unknown

>  <URL> (606)
https://www.selleckchem.com/products/dgy-06-116.html

$$$$

csChFnd80/03272413172D

218231  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.2255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    9.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.5255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   13.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.5255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244   10.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.2255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7617    9.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.5255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.5255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3990   10.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   10.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   11.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5453    6.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9147    5.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6147    6.9545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6779    7.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   11.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   10.2255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0363    9.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.5255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    8.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   12.3255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    8.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    9.5255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6736   10.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487   10.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736   11.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    7.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4561   11.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    9.5255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1650   10.0949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.1018    9.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4018    7.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0324    8.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4157   12.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0382   14.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0786   13.2664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.4101   13.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7875   11.8970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7012   15.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3293   15.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6608   16.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2889   16.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0731   14.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7820   13.1948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.8224   12.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4505   12.7622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5313   10.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2833   17.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5744   19.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9059   19.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5340   20.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0327   15.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3237   16.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9032   10.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1943   11.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   39.5257   12.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1539   12.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.8168   13.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9436    9.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2751    9.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3155    8.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0244    7.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6929    7.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6525    8.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0648    6.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.3633   13.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8976   11.6823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   42.9380   10.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5661   11.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6469    9.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3229   14.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9915   14.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9511   15.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2421   16.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5736   17.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6140   16.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2017   17.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.4021    8.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2695   11.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.4021   10.3553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   46.5348   11.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1021   12.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7021   12.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1897    8.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.4021    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6146    6.8553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   47.8270    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6146    8.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.8270    4.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.1897    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0434    8.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6739    8.5387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9739    7.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9107    6.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6045    7.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1719    5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1087    4.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4781    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2519    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2519    6.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   51.4643    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0394    6.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.6767    6.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.4643    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.7433    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.6801    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.9801    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.6106    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.4127    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.4759    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.1065    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6739    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.8892    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6767    8.9553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   52.6767   10.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.4643    8.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.8892   11.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.1016    8.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.3140    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.5265    8.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.7389    8.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.6767   13.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.4643   12.4553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   50.2519   13.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.4643   11.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   49.0394   12.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.8892   12.4553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   47.8270   14.5553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   49.0394   15.2553    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   49.0394   16.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2519   14.5553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.8270   17.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.8270   13.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.6146   15.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.4643   19.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2519   19.1753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   48.6757   20.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2519   17.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   48.6757   21.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6767   19.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6767   17.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.8892   17.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.1016   17.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.1016   19.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.8892   19.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.3140   17.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.8932   21.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.4633   19.3853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.1843   19.9547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   45.2475   18.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9475   17.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3169   17.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5617   21.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.3111   24.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6426   23.6303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   47.6325   24.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9336   22.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.2702   25.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.0200   25.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0099   26.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.6885   25.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.0728   26.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.9848   24.2579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   50.0728   25.1390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   51.2469   24.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8846   23.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.4865   22.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.8604   27.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.0728   29.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.2852   28.6390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   52.4977   29.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.2852   27.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.4977   30.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.8604   28.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6479   29.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6479   30.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.4355   28.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   54.9225   29.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.1350   28.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.7101   28.6390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   56.1350   27.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   58.5599   28.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.7723   29.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.3474   29.3390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   59.7723   30.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   62.1972   29.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.4096   28.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.9847   28.6390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   63.4096   27.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   64.6220   29.3390    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
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  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
 10 19  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
 18 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
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 31  1  0  0  0  0
 30 32  2  0  0  0  0
 29 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 28  1  1  0  0  0
 28 33  1  0  0  0  0
 30 37  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 39 43  2  0  0  0  0
 36 47  1  0  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  2  0  0  0  0
 44 49  1  0  0  0  0
 46 53  1  0  0  0  0
 52 54  2  0  0  0  0
 51 53  1  0  0  0  0
 51 52  1  0  0  0  0
 51 50  1  6  0  0  0
 50 55  1  0  0  0  0
 52 57  1  0  0  0  0
 60 61  1  0  0  0  0
 59 60  1  0  0  0  0
 58 59  1  0  0  0  0
 57 61  1  0  0  0  0
 57 58  1  0  0  0  0
 56 62  2  0  0  0  0
 58 56  1  6  0  0  0
 56 66  1  0  0  0  0
 65 67  2  0  0  0  0
 64 66  1  1  0  0  0
 64 65  1  0  0  0  0
 63 64  1  0  0  0  0
 63 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 65 74  1  0  0  0  0
 73 75  2  0  0  0  0
 72 74  1  1  0  0  0
 72 73  1  0  0  0  0
 71 72  1  0  0  0  0
 76 81  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
 71 80  1  0  0  0  0
 80 81  1  0  0  0  0
 73 85  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  6  0  0  0
 84 86  2  0  0  0  0
 82 87  1  0  0  0  0
 87 88  2  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 90 91  1  0  0  0  0
 91 92  2  0  0  0  0
 87 92  1  0  0  0  0
 90 93  1  0  0  0  0
 84 97  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 95 97  1  1  0  0  0
 96 98  2  0  0  0  0
 94 99  1  0  0  0  0
 99100  2  0  0  0  0
100101  1  0  0  0  0
101102  2  0  0  0  0
102103  1  0  0  0  0
103104  2  0  0  0  0
 99104  1  0  0  0  0
102105  1  0  0  0  0
 96107  1  0  0  0  0
110111  1  0  0  0  0
109110  1  0  0  0  0
108109  1  0  0  0  0
107111  1  0  0  0  0
107108  1  0  0  0  0
106112  2  0  0  0  0
108106  1  1  0  0  0
106116  1  0  0  0  0
113114  1  0  0  0  0
114115  1  0  0  0  0
114116  1  6  0  0  0
115117  2  0  0  0  0
113118  1  0  0  0  0
118119  2  0  0  0  0
119120  1  0  0  0  0
120121  1  0  0  0  0
121122  2  0  0  0  0
118122  1  0  0  0  0
121123  1  0  0  0  0
123124  2  0  0  0  0
124125  1  0  0  0  0
125126  2  0  0  0  0
122126  1  0  0  0  0
115130  1  0  0  0  0
127128  1  0  0  0  0
128129  1  0  0  0  0
128130  1  6  0  0  0
129131  2  0  0  0  0
127132  1  0  0  0  0
132133  2  0  0  0  0
133134  1  0  0  0  0
134135  1  0  0  0  0
135136  2  0  0  0  0
132136  1  0  0  0  0
135137  1  0  0  0  0
137138  2  0  0  0  0
138139  1  0  0  0  0
139140  2  0  0  0  0
136140  1  0  0  0  0
129144  1  0  0  0  0
143145  2  0  0  0  0
142144  1  6  0  0  0
142143  1  0  0  0  0
141142  1  0  0  0  0
141146  1  0  0  0  0
146147  1  0  0  0  0
147148  1  0  0  0  0
148149  1  0  0  0  0
143153  1  0  0  0  0
150151  1  0  0  0  0
151152  1  0  0  0  0
151153  1  6  0  0  0
152154  2  0  0  0  0
150155  1  0  0  0  0
152159  1  0  0  0  0
158160  2  0  0  0  0
157159  1  0  0  0  0
157158  1  0  0  0  0
156157  1  0  0  0  0
156161  1  6  0  0  0
156162  1  0  0  0  0
158166  1  0  0  0  0
163164  1  0  0  0  0
164165  1  0  0  0  0
164166  1  6  0  0  0
165167  2  0  0  0  0
163168  1  0  0  0  0
168169  2  0  0  0  0
169170  1  0  0  0  0
170171  2  0  0  0  0
171172  1  0  0  0  0
172173  2  0  0  0  0
168173  1  0  0  0  0
171174  1  0  0  0  0
165176  1  0  0  0  0
179180  1  0  0  0  0
178179  1  0  0  0  0
177178  1  0  0  0  0
176180  1  0  0  0  0
176177  1  0  0  0  0
175181  2  0  0  0  0
177175  1  1  0  0  0
175185  1  0  0  0  0
182183  1  0  0  0  0
183184  1  0  0  0  0
183185  1  1  0  0  0
184186  2  0  0  0  0
182187  1  0  0  0  0
187188  2  0  0  0  0
187189  1  0  0  0  0
184191  1  0  0  0  0
194195  1  0  0  0  0
193194  1  0  0  0  0
192193  1  0  0  0  0
191195  1  0  0  0  0
191192  1  0  0  0  0
190196  2  0  0  0  0
192190  1  6  0  0  0
190200  1  0  0  0  0
199201  2  0  0  0  0
198200  1  1  0  0  0
198199  1  0  0  0  0
197198  1  0  0  0  0
197202  1  0  0  0  0
202203  1  0  0  0  0
203204  2  0  0  0  0
203205  1  0  0  0  0
199208  1  0  0  0  0
206207  1  0  0  0  0
206208  1  0  0  0  0
207209  2  0  0  0  0
207212  1  0  0  0  0
210211  1  0  0  0  0
210212  1  0  0  0  0
211213  2  0  0  0  0
211216  1  0  0  0  0
214215  1  0  0  0  0
214216  1  0  0  0  0
215217  2  0  0  0  0
215218  1  0  0  0  0
 49155  1  0  0  0  0
M  END
>  <Mol_ID> (607)
631

>  <Formula> (607)
C141H185N35O40S2

>  <MolWeight> (607)
3074.3181

>  <Cat> (607)
S9666

>  <Name> (607)
DX600

>  <Synonyms> (607)
N/A

>  <Target> (607)
ACE

>  <Form> (607)
Free Base

>  <CAS> (607)
unknown

>  <URL> (607)
https://www.selleckchem.com/products/dx600.html

$$$$

csChFnd80/03272413172D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6802    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.3694    8.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    2.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1848    5.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3973    4.5969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6097    5.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6097    6.6969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9108    4.5874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1848    6.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3973    7.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9344    4.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197    3.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996    3.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6133    5.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9344    7.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7514    5.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1625    2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097    8.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9216    5.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5901    2.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    4.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.1189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    5.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  2  0  0  0  0
 23  3  1  1  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  1  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  1  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (608)
632

>  <Formula> (608)
C25H42ClNO2

>  <MolWeight> (608)
424.05948

>  <Cat> (608)
S9669

>  <Name> (608)
U18666A

>  <Synonyms> (608)
U18

>  <Target> (608)
anti-infection

>  <Form> (608)
Free Base

>  <CAS> (608)
3039-71-2

>  <URL> (608)
https://www.selleckchem.com/products/u18666a.html

$$$$

csChFnd80/03272413172D

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.2651    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1106    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3231    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5355    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5355    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3231    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1106    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    5.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8901    4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2595    3.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9595    5.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0227    6.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.8328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    4.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900    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
  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
 12 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 16  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  2  0  0  0  0
  7 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 23  1  0  0  0  0
  9 31  2  0  0  0  0
M  END
>  <Mol_ID> (609)
633

>  <Formula> (609)
C22H23N3O5S

>  <MolWeight> (609)
441.50012

>  <Cat> (609)
S9677

>  <Name> (609)
NCGC00378430

>  <Synonyms> (609)
N/A

>  <Target> (609)
Others

>  <Form> (609)
Free Base

>  <CAS> (609)
unknown

>  <URL> (609)
https://www.selleckchem.com/products/ncgc00378430.html

$$$$

csChFnd80/03272413172D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    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
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <Mol_ID> (610)
634

>  <Formula> (610)
C20H14ClNO2S

>  <MolWeight> (610)
367.84866

>  <Cat> (610)
S9695

>  <Name> (610)
iHAP1

>  <Synonyms> (610)
N/A

>  <Target> (610)
PP2A. phosphatase

>  <Form> (610)
Free Base

>  <CAS> (610)
no

>  <URL> (610)
https://www.selleckchem.com/products/ihap1.html

$$$$

csChFnd80/03272413172D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.9262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    4.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    6.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    6.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7671    4.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    4.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    6.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    7.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7671    7.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8647    3.5812    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1671    2.3729    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2598    3.5812    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
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
 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
 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
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (611)
635

>  <Formula> (611)
C17H16N4O3

>  <MolWeight> (611)
324.33394

>  <Cat> (611)
S9701

>  <Name> (611)
HS-243

>  <Synonyms> (611)
N/A

>  <Target> (611)
IRAK

>  <Form> (611)
Free Base

>  <CAS> (611)
unknown

>  <URL> (611)
https://www.selleckchem.com/products/hs-243.html

$$$$

csChFnd80/03272413172D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2189    2.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1887    2.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    0.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    2.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941    2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626    2.1718    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0099    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4313    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2189    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6421    2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4308    0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    4.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    5.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (612)
636

>  <Formula> (612)
C18H26ClN3

>  <MolWeight> (612)
319.87214

>  <Cat> (612)
S6999

>  <Name> (612)
Chloroquine

>  <Synonyms> (612)
Aralen, CHQ, CQ

>  <Target> (612)
Autophagy

>  <Form> (612)
Free Base

>  <CAS> (612)
54-05-7

>  <URL> (612)
http://www.selleckchem.com/products/chloroquine.html

$$$$

csChFnd80/03272413172D

202204  0  0  0  0  0  0  0  0999 V2000
    8.5120   28.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244   29.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   29.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244   30.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244   26.7403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9368   27.4403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1493   26.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368   28.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3617   27.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244   25.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368   24.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5120   27.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3617   24.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3617   23.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1493   25.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1493   22.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9990   22.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7866   23.2403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7866   24.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5741   22.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5741   25.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7866   27.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9990   26.7403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2114   27.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9990   25.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2114   28.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7866   28.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5741   26.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8488   26.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6363   27.4403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6363   28.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4239   26.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4239   29.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0612   27.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2736   26.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0612   28.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6363   31.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8488   30.9403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0612   31.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8488   29.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0612   33.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6363   33.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8488   33.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8488   35.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0612   35.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4861   33.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4861   31.6403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6985   30.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2736   30.9403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6985   29.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6985   33.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2736   33.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3358   31.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1234   30.9403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1234   29.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9109   31.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9109   28.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5482   30.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7607   31.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5482   29.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1234   26.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.3358   27.4403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5482   26.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3358   28.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7607   27.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1234   25.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9109   27.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9731   25.3403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.7607   24.6403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.7607   23.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5482   25.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9731   22.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9731   26.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1855   24.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5482   21.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3358   20.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5482   22.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3358   19.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6985   21.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9109   20.4403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9109   19.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1234   21.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1234   18.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6985   22.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9109   23.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4861   23.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4298   18.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5487   17.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6635   16.8797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7515   15.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7368   18.2778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0585   16.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3112   16.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9275   14.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6205   13.7348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.4015   12.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5325   14.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0945   11.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3585    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2705   10.0882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9635    9.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4895   11.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8755   10.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6655    9.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8845   11.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7535    8.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2185    6.3193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.4375    7.7020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3495    8.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7445    8.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5685    9.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3065    5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6135    5.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9115    5.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1735   10.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9545    8.9624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6475    8.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0425    8.0814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6071    9.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4805   10.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7338    5.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0249    6.6587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0349    7.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3564    7.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3973    9.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7742    4.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1436    4.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8436    3.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9069    2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6279    2.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0532    0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9206    0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6416    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4953    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8668   10.3312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3957    8.5732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6827    7.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0434    8.2109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3203    5.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1356   10.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2824   10.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7943   11.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9664    5.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3288    6.4962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6811    6.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3388    7.4862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6710    5.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9564    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3087    4.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2986    3.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9363    2.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6141    4.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6242    5.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2719    5.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9865    7.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9095    4.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5371    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1849    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1949    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8225    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2518    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8995    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296    6.0368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9397    7.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2819    6.3991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    6.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    1.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    9.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    9.3690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6744   10.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    8.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   11.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   12.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   11.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   10.6242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    9.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322   11.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166   13.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891   12.4359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6579   13.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   11.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304   12.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   12.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   13.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   15.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   13.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2044   17.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8420   16.0725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4897   15.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290   14.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274   14.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   18.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768   19.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9291   20.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868   20.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   16.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   28.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  2  1  0  0  0  0
 15  7  1  0  0  0  0
 20 14  1  0  0  0  0
 25 19  1  0  0  0  0
 32 24  1  0  0  0  0
 40 31  1  0  0  0  0
 49 39  1  0  0  0  0
 56 48  1  0  0  0  0
 64 55  1  0  0  0  0
 71 63  1  0  0  0  0
 77 70  1  0  0  0  0
 82 76  1  0  0  0  0
 91 81  1  0  0  0  0
 97 90  1  0  0  0  0
102 96  1  0  0  0  0
110101  1  0  0  0  0
118109  1  0  0  0  0
124117  1  0  0  0  0
137123  1  0  0  0  0
145138  1  0  0  0  0
155146  1  0  0  0  0
166154  1  0  0  0  0
175165  1  0  0  0  0
186174  1  0  0  0  0
195185  1  0  0  0  0
201194  1  0  0  0  0
  3202  1  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
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 24 26  2  0  0  0  0
 23 25  1  1  0  0  0
 23 24  1  0  0  0  0
 23 22  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 31 33  2  0  0  0  0
 30 32  1  6  0  0  0
 30 31  1  0  0  0  0
 30 29  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 39 41  2  0  0  0  0
 38 40  1  1  0  0  0
 38 39  1  0  0  0  0
 38 37  1  0  0  0  0
 37 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
 48 50  2  0  0  0  0
 47 49  1  1  0  0  0
 47 48  1  0  0  0  0
 47 46  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 55 57  2  0  0  0  0
 54 56  1  1  0  0  0
 54 55  1  0  0  0  0
 54 53  1  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 63 65  2  0  0  0  0
 62 64  1  6  0  0  0
 62 63  1  0  0  0  0
 62 61  1  0  0  0  0
 61 66  1  0  0  0  0
 61 67  1  6  0  0  0
 70 72  2  0  0  0  0
 69 71  1  1  0  0  0
 69 70  1  0  0  0  0
 69 68  1  0  0  0  0
 68 73  1  0  0  0  0
 68 74  1  6  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 76 78  2  0  0  0  0
 81 83  2  0  0  0  0
 80 82  1  6  0  0  0
 80 81  1  0  0  0  0
 80 79  1  0  0  0  0
 79 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  1  0  0  0  0
 87 91  1  0  0  0  0
 87 88  1  0  0  0  0
 90 92  2  0  0  0  0
 89 91  1  0  0  0  0
 89 90  1  6  0  0  0
 88 93  1  0  0  0  0
 89 93  1  0  0  0  0
 95 94  1  6  0  0  0
 95 96  1  0  0  0  0
 95 97  1  0  0  0  0
 96 98  2  0  0  0  0
101103  2  0  0  0  0
100102  1  1  0  0  0
100101  1  0  0  0  0
100 99  1  0  0  0  0
 99104  1  0  0  0  0
104105  1  0  0  0  0
104106  1  0  0  0  0
108107  1  0  0  0  0
108109  1  0  0  0  0
108110  1  1  0  0  0
109111  2  0  0  0  0
107112  1  0  0  0  0
112113  1  0  0  0  0
107114  1  1  0  0  0
117119  2  0  0  0  0
116118  1  6  0  0  0
116117  1  0  0  0  0
116115  1  0  0  0  0
115120  1  0  0  0  0
122121  1  0  0  0  0
122123  1  0  0  0  0
122124  1  1  0  0  0
123125  2  0  0  0  0
121126  1  0  0  0  0
126127  2  0  0  0  0
127128  1  0  0  0  0
128129  1  0  0  0  0
129130  2  0  0  0  0
126130  1  0  0  0  0
129131  1  0  0  0  0
131132  2  0  0  0  0
132133  1  0  0  0  0
133134  2  0  0  0  0
130134  1  0  0  0  0
136135  1  0  0  0  0
136137  1  0  0  0  0
136138  1  1  0  0  0
137139  2  0  0  0  0
135140  1  0  0  0  0
140141  1  0  0  0  0
135142  1  6  0  0  0
145147  2  0  0  0  0
144146  1  6  0  0  0
144145  1  0  0  0  0
144143  1  0  0  0  0
143148  1  0  0  0  0
148149  1  0  0  0  0
149150  1  0  0  0  0
150151  1  0  0  0  0
154156  2  0  0  0  0
153155  1  1  0  0  0
153154  1  0  0  0  0
153152  1  0  0  0  0
157162  1  0  0  0  0
157158  1  0  0  0  0
158159  2  0  0  0  0
158160  1  0  0  0  0
152161  1  0  0  0  0
161162  1  0  0  0  0
165167  2  0  0  0  0
164166  1  1  0  0  0
164165  1  0  0  0  0
164163  1  0  0  0  0
163168  1  0  0  0  0
168169  1  0  0  0  0
169170  1  0  0  0  0
170171  1  0  0  0  0
174176  2  0  0  0  0
173175  1  1  0  0  0
173174  1  0  0  0  0
173172  1  0  0  0  0
177182  1  0  0  0  0
177178  1  0  0  0  0
178179  2  0  0  0  0
178180  1  0  0  0  0
172181  1  0  0  0  0
181182  1  0  0  0  0
185187  2  0  0  0  0
184186  1  1  0  0  0
184185  1  0  0  0  0
184183  1  0  0  0  0
183188  1  0  0  0  0
188189  1  0  0  0  0
189190  2  0  0  0  0
189191  1  0  0  0  0
194196  2  0  0  0  0
193195  1  6  0  0  0
193194  1  0  0  0  0
193192  1  0  0  0  0
192197  1  0  0  0  0
197198  1  0  0  0  0
198199  2  0  0  0  0
198200  1  0  0  0  0
M  END
>  <Mol_ID> (613)
637

>  <Formula> (613)
C131H229N39O31

>  <MolWeight> (613)
2846.46266

>  <Cat> (613)
S9794

>  <Name> (613)
Melittin

>  <Synonyms> (613)
MLT, Forapin, Forapine

>  <Target> (613)
Phospholipase (e.g. PLA)

>  <Form> (613)
Free Base

>  <CAS> (613)
20449-79-0

>  <URL> (613)
http://www.selleckchem.com/products/melittin.html

$$$$

csChFnd80/03272413172D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.8118    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1463    7.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393    2.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4961    7.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463    1.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    6.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1743    1.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    7.4482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    5.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3587    5.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1463    6.0047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9393    3.9047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    6.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6103    6.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3587    3.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463    3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    3.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787    5.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    5.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    3.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    3.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999    7.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787    3.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1824    6.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    8.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    8.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1743    3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    3.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    5.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    3.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  2  1  1  0  0  0
 16  3  1  1  0  0  0
 18  4  1  6  0  0  0
  5 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  2  0  0  0  0
  9 31  1  0  0  0  0
 10 32  2  0  0  0  0
 17 11  1  1  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  1  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 32  1  0  0  0  0
 27 31  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (614)
638

>  <Formula> (614)
C22H25ClN2O9

>  <MolWeight> (614)
496.8949

>  <Cat> (614)
S5199

>  <Name> (614)
Oxytetracycline hydrochloride

>  <Synonyms> (614)
OTC, Oxycycin, Stevacin, Terramycin

>  <Target> (614)
Anti-infection

>  <Form> (614)
Hydrochloride

>  <CAS> (614)
2058-46-0

>  <URL> (614)
http://www.selleckchem.com/products/oxytetracycline-hydrochloride.html

$$$$

csChFnd80/03272413172D

 20 20  0  0  0  0  0  0  0  0999 V2000
    7.7943    1.3307    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2293    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1250    1.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636    0.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    2.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    5.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    8.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.6269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    9.8270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546    4.2808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1846    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    5.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    7.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593    2.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    8.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
 12  2  1  1  0  0  0
  2 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 14  2  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (615)
639

>  <Formula> (615)
C9H16N5O5P

>  <MolWeight> (615)
305.227601

>  <Cat> (615)
S4879

>  <Name> (615)
Tenofovir hydrate

>  <Synonyms> (615)
GS-1278 hydrate

>  <Target> (615)
Reverse Transcriptase

>  <Form> (615)
Hydrate

>  <CAS> (615)
206184-49-8

>  <URL> (615)
http://www.selleckchem.com/products/tenofovir-hydrate.html

$$$$

csChFnd80/03272413172D

 36 39  0  0  0  0  0  0  0  0999 V2000
    8.4445    6.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    5.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    6.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4209    5.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8428    3.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5228    5.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1008    7.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    4.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    2.9374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8749    4.7640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3378    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    2.2278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1253    4.3374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8749    2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    5.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    3.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088    5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2869    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6989    5.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329    6.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1108    5.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2449    6.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    1.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
 16  2  1  1  0  0  0
  3 25  2  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 28  2  0  0  0  0
  6 30  2  0  0  0  0
  7 33  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  1  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 23 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  1  0  0  0
 12 35  1  6  0  0  0
 10 36  1  6  0  0  0
M  END
>  <Mol_ID> (616)
640

>  <Formula> (616)
C25H34O8

>  <MolWeight> (616)
462.53266

>  <Cat> (616)
S5972

>  <Name> (616)
Hydrocortisone hemisuccinate

>  <Synonyms> (616)
A-hydrocort, Hydrocortisone 21-hemisuccinate

>  <Target> (616)
Interleukins

>  <Form> (616)
Hemisuccinate

>  <CAS> (616)
2203-97-6

>  <URL> (616)
http://www.selleckchem.com/products/hydrocortisone-hemisuccinate.html

$$$$

csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
   13.8853    4.0279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7932    3.5166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2820    1.6087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1177    2.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    2.8172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3277    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5365    2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478    2.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    4.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616    2.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3740    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    5.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1703    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3740    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5836    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  5  4  1  1  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  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
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (617)
641

>  <Formula> (617)
C22H22F3N

>  <MolWeight> (617)
357.4119896

>  <Cat> (617)
S5191

>  <Name> (617)
Cinacalcet

>  <Synonyms> (617)
AMG073, Sensipar, Cin

>  <Target> (617)
Calcium Channel

>  <Form> (617)
Free Base

>  <CAS> (617)
226256-56-0

>  <URL> (617)
http://www.selleckchem.com/products/cinacalcet.html

$$$$

csChFnd80/03272413172D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.5652    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3314    3.1619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    0.7054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    3.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876    3.3752    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0216    4.6217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0709    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    3.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689    4.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    4.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    1.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (618)
642

>  <Formula> (618)
C13H14ClN3

>  <MolWeight> (618)
247.72336

>  <Cat> (618)
S5022

>  <Name> (618)
Varenicline Hydrochloride

>  <Synonyms> (618)
CP 526555 hydrochloride

>  <Target> (618)
AChR

>  <Form> (618)
Hydrochloride

>  <CAS> (618)
230615-23-3

>  <URL> (618)
http://www.selleckchem.com/products/varenicline-hydrochloride.html

$$$$

csChFnd80/03272413172D

 36 37  0  0  0  0  0  0  0  0999 V2000
   13.6989    5.2629    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2615    4.6325    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5689    6.5761    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4445    6.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    5.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    6.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4209    5.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9769    4.6914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2704    6.5409    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1273    3.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    4.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8749    4.7640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8749    2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    3.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    4.3374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8513    2.2278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3602    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    5.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088    5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2868    5.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    1.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    3.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 16  4  1  6  0  0  0
 20  5  1  1  0  0  0
  6 26  2  0  0  0  0
  7 30  1  0  0  0  0
  8 32  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 25  1  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 21 35  1  1  0  0  0
 13 36  1  6  0  0  0
M  END
>  <Mol_ID> (619)
643

>  <Formula> (619)
C22H28FNa2O8P

>  <MolWeight> (619)
516.4046242

>  <Cat> (619)
S5956

>  <Name> (619)
Dexamethasone phosphate disodium

>  <Synonyms> (619)
DEX, Dexacort, Decadron, Dexair, Hexadrol, Maxidex, Dexamethasone 21-phosphate disodium salt

>  <Target> (619)
Glucocorticoid Receptor

>  <Form> (619)
Disodium

>  <CAS> (619)
2392-39-4

>  <URL> (619)
http://www.selleckchem.com/products/dexamethasone-phosphate-disodium.html

$$$$

csChFnd80/03272413172D

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.3620    3.5275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   11.8268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   14.7003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571    3.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144   11.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    2.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    4.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   10.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   13.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   11.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 44  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 45  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 25  1  0  0  0  0
 13 25  2  0  0  0  0
 13 36  1  0  0  0  0
 14 25  1  0  0  0  0
 14 37  2  0  0  0  0
 15 36  2  0  0  0  0
 15 37  1  0  0  0  0
 16 36  1  0  0  0  0
 16 38  1  0  0  0  0
 17 37  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (620)
644

>  <Formula> (620)
C28H37F2N7O6S2

>  <MolWeight> (620)
669.7634864

>  <Cat> (620)
S4439

>  <Name> (620)
Almitrine mesylate

>  <Synonyms> (620)
Almitrine bismesylate, Almitrine dimethanesulfonate, Almitrine dimesylate

>  <Target> (620)
Potassium Channel

>  <Form> (620)
Mesylate

>  <CAS> (620)
29608-49-9

>  <URL> (620)
http://www.selleckchem.com/products/almitrine-mesylate.html

$$$$

csChFnd80/03272413172D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    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
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (621)
645

>  <Formula> (621)
C6H7N3O

>  <MolWeight> (621)
137.13928

>  <Cat> (621)
S9783

>  <Name> (621)
6-Aminonicotinamide

>  <Synonyms> (621)
6AN

>  <Target> (621)
Dehydrogenase

>  <Form> (621)
Free Base

>  <CAS> (621)
329-89-5

>  <URL> (621)
http://www.selleckchem.com/products/6-aminonicotinamide.html

$$$$

csChFnd80/03272413172D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (622)
646

>  <Formula> (622)
C5H11NO2S

>  <MolWeight> (622)
149.21134

>  <Cat> (622)
S4494

>  <Name> (622)
Methionine

>  <Synonyms> (622)
MRX-1024, D-Methionine

>  <Target> (622)
GABA Receptor

>  <Form> (622)
Free Base

>  <CAS> (622)
348-67-4

>  <URL> (622)
http://www.selleckchem.com/products/methionine.html

$$$$

csChFnd80/03272413172D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4445    7.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    8.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    5.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    4.2920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    3.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    4.2920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8749    6.1185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3378    6.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    3.5825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1253    5.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    7.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    4.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088    6.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    4.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2869    6.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    4.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    2.8920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    2.9047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  1  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
  6 25  1  1  0  0  0
  7 26  1  6  0  0  0
  5 27  1  6  0  0  0
 18 28  1  0  0  0  0
M  END
>  <Mol_ID> (623)
647

>  <Formula> (623)
C22H30O3

>  <MolWeight> (623)
342.4718

>  <Cat> (623)
S5738

>  <Name> (623)
Megestrol

>  <Synonyms> (623)
Megace

>  <Target> (623)
Estrogen/progestogen Receptor

>  <Form> (623)
Free Base

>  <CAS> (623)
3562-63-8

>  <URL> (623)
http://www.selleckchem.com/products/megestrol.html

$$$$

csChFnd80/03272413172D

 96104  0  0  0  0  0  0  0  0999 V2000
    5.5936    9.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895   10.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931    7.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    9.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728   10.9403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   11.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5810    7.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866    6.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   10.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006    8.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758   12.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923   12.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996    5.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   10.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    8.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2779   12.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2895    5.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    9.2738    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.6785   12.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2779   14.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6935    6.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2895    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9814   10.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9620   12.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927   15.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   15.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9897    7.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9794    5.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    3.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3641   10.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9742   11.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927   16.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   16.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3721    7.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9923    6.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9648    9.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2818   17.1128    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2951    1.4164    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3599    9.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2818   18.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0673    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0530   10.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4778    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4545   10.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1884    9.2664    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.5669    9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2877   14.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5002   15.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0753   15.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2877   12.9753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.5002   16.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0753   16.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6877   12.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8877   12.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2877   11.5753    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2877   17.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2877   18.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2252   14.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4377   15.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0128   15.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2252   12.9753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4377   16.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0128   16.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6252   12.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8252   12.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2252   11.5753    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.2252   17.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2252   18.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0898   14.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3022   15.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8774   15.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0898   13.0482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.3022   16.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8774   16.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4898   13.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6898   13.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0898   11.6482    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.0898   17.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0898   18.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8815   14.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0939   15.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6690   15.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8815   13.0482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.0939   16.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6690   16.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2815   13.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4815   13.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8815   11.6482    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   29.8815   17.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8815   18.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 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  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  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  2  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  2  0  0  0  0
 25 33  2  0  0  0  0
 26 34  2  0  0  0  0
 27 35  2  0  0  0  0
 28 36  1  0  0  0  0
 29 37  1  0  0  0  0
 30 38  2  0  0  0  0
 31 39  2  0  0  0  0
 32 40  1  0  0  0  0
 33 41  1  0  0  0  0
 33 34  1  0  0  0  0
 35 42  1  0  0  0  0
 36 42  2  0  0  0  0
 37 38  1  0  0  0  0
 37 41  2  0  0  0  0
 39 43  1  0  0  0  0
 40 43  2  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  2  0  0  0  0
 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 53 56  1  0  0  0  0
 54 57  2  0  0  0  0
 55 58  1  0  0  0  0
 56 59  2  0  0  0  0
 56 60  2  0  0  0  0
 56 61  1  0  0  0  0
 57 62  1  0  0  0  0
 58 62  2  0  0  0  0
 62 63  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 64 67  1  0  0  0  0
 65 68  2  0  0  0  0
 66 69  1  0  0  0  0
 67 70  2  0  0  0  0
 67 71  2  0  0  0  0
 67 72  1  0  0  0  0
 68 73  1  0  0  0  0
 69 73  2  0  0  0  0
 73 74  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  2  0  0  0  0
 75 78  1  0  0  0  0
 76 79  2  0  0  0  0
 77 80  1  0  0  0  0
 78 81  2  0  0  0  0
 78 82  2  0  0  0  0
 78 83  1  0  0  0  0
 79 84  1  0  0  0  0
 80 84  2  0  0  0  0
 84 85  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  2  0  0  0  0
 86 89  1  0  0  0  0
 87 90  2  0  0  0  0
 88 91  1  0  0  0  0
 89 92  2  0  0  0  0
 89 93  2  0  0  0  0
 89 94  1  0  0  0  0
 90 95  1  0  0  0  0
 91 95  2  0  0  0  0
 95 96  1  0  0  0  0
M  END
>  <Mol_ID> (624)
648

>  <Formula> (624)
C72H66N8O12S4

>  <MolWeight> (624)
1363.60084

>  <Cat> (624)
P1202

>  <Name> (624)
TMPyP4 tosylate

>  <Synonyms> (624)
TMP 1363

>  <Target> (624)
G-quadruplex

>  <Form> (624)
Tosylate

>  <CAS> (624)
36951-72-1

>  <URL> (624)
http://www.selleckchem.com/products/tmpyp4-tosylate.html

$$$$

csChFnd80/03272413172D

 41 42  0  0  0  0  0  0  0  0999 V2000
   10.5839    7.6500    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    8.1589    7.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2839    8.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8839    6.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0092    3.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2219    5.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9575    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    8.3492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7964    6.9499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   10.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    6.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    7.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    8.3497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7340    7.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716    8.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7964    5.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9468    9.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    7.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    9.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    4.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0092    4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838    8.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2220    2.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3861    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3863   10.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    6.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2220    1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4348    3.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7907   10.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4939    8.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    1.4000    0.0000 C   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 12  1  6  0  0  0
  1 19  1  0  0  0  0
 17  2  1  0  0  0  0
  2 19  1  0  0  0  0
  3 27  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 26  2  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 40  2  0  0  0  0
 10 41  2  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 20 12  1  0  0  0  0
 13 23  2  0  0  0  0
 13 25  1  0  0  0  0
 14 22  2  0  0  0  0
 14 32  1  0  0  0  0
 15 28  1  0  0  0  0
 15 32  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  1  0  0  0
 20 24  1  6  0  0  0
 20 26  1  0  0  0  0
 22 25  1  0  0  0  0
 25 28  2  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (625)
649

>  <Formula> (625)
C25H33N6O9P

>  <MolWeight> (625)
592.538081

>  <Cat> (625)
S4428

>  <Name> (625)
Tenofovir alafenamide fumarate

>  <Synonyms> (625)
TAF fumarate, GS-7340 fumarate

>  <Target> (625)
Reverse Transcriptase

>  <Form> (625)
Fumarate

>  <CAS> (625)
379270-38-9

>  <URL> (625)
http://www.selleckchem.com/products/tenofovir-alafenamide-fumarate.html

$$$$

csChFnd80/03272413172D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.3637    6.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    9.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.9267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    1.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    5.2574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5168    5.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    7.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    7.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7582    8.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    2.8001    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    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8  3  1  6  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  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  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (626)
650

>  <Formula> (626)
C10H13N5O2

>  <MolWeight> (626)
235.24252

>  <Cat> (626)
S5979

>  <Name> (626)
2',3'-Dideoxyadenosine

>  <Synonyms> (626)
ddA, ddAdo

>  <Target> (626)
Anti-infection

>  <Form> (626)
Free Base

>  <CAS> (626)
4097-22-7

>  <URL> (626)
http://www.selleckchem.com/products/2-3-dideoxyadenosine.html

$$$$

csChFnd80/03272413172D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    6.3786    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.3450    1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    9.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    9.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (627)
651

>  <Formula> (627)
C12H10ClN2NaO5S

>  <MolWeight> (627)
352.72597

>  <Cat> (627)
S5194

>  <Name> (627)
Furosemide sodium

>  <Synonyms> (627)
Lasix, Frusemide Sodium

>  <Target> (627)
NKCC

>  <Form> (627)
Sodium

>  <CAS> (627)
41733-55-5

>  <URL> (627)
http://www.selleckchem.com/products/furosemide-sodium.html

$$$$

csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.5063    5.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770    3.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4530    4.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    9.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    6.9015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9584    8.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3623    6.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    5.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    7.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    6.4724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6897   10.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495    4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    4.1362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3081    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    5.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8667    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  5  4  1  6  0  0  0
  6  4  1  1  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  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
M  END
>  <Mol_ID> (628)
652

>  <Formula> (628)
C17H23NO3

>  <MolWeight> (628)
289.36942

>  <Cat> (628)
S4713

>  <Name> (628)
Atropine

>  <Synonyms> (628)
N/A

>  <Target> (628)
AChR

>  <Form> (628)
Free Base

>  <CAS> (628)
51-55-8

>  <URL> (628)
http://www.selleckchem.com/products/atropine.html

$$$$

csChFnd80/03272413172D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.2002    3.9512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9260    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9390    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    4.4913    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1725    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    2.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    6.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2390    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1087    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971    5.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4705    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0065    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2893    5.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018    4.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0492    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3900    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    5.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (629)
653

>  <Formula> (629)
C12H17N5O4S

>  <MolWeight> (629)
327.35948

>  <Cat> (629)
S5955

>  <Name> (629)
Thiamine nitrate

>  <Synonyms> (629)
Vitamin B1 nitrate

>  <Target> (629)
Vitamin

>  <Form> (629)
Nitrate

>  <CAS> (629)
532-43-4

>  <URL> (629)
http://www.selleckchem.com/products/thiamine-nitrate.html

$$$$

csChFnd80/03272413172D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.8092    7.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    6.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    8.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    7.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8430    5.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    5.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5503    4.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3379    3.5969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1254    4.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    6.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3379    6.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    5.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    3.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    3.5873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6920    4.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5503    7.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    2.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0090    6.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    6.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6990    6.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8330    7.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379    4.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    2.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    2.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 13  2  1  1  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  6  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
  8 33  1  6  0  0  0
M  END
>  <Mol_ID> (630)
654

>  <Formula> (630)
C24H32O6

>  <MolWeight> (630)
416.50728

>  <Cat> (630)
S5973

>  <Name> (630)
Methylprednisolone Acetate

>  <Synonyms> (630)
NSC-19987 acetate, Medrol acetate

>  <Target> (630)
Glucocorticoid Receptor

>  <Form> (630)
Free Base

>  <CAS> (630)
53-36-1

>  <URL> (630)
http://www.selleckchem.com/products/methylprednisolone-acetate.html

$$$$

csChFnd80/03272413172D

 22 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    6.5462    0.0000 Cl  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
    1.2125    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    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
    1.2125    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
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (631)
655

>  <Formula> (631)
C14H25Cl2N3O3

>  <MolWeight> (631)
354.2726

>  <Cat> (631)
S5949

>  <Name> (631)
Metoclopramide hydrochloride hydrate

>  <Synonyms> (631)
Clorpa, Gimoti, Maxolon, Reglan

>  <Target> (631)
Dopamine Receptor

>  <Form> (631)
Hydrochloride hydrate

>  <CAS> (631)
54143-57-6

>  <URL> (631)
http://www.selleckchem.com/products/metoclopramide-hydrochloride-hydrate.html

$$$$

csChFnd80/03272413172D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    3.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4399    6.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8702    7.6924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    5.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    3.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    5.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    6.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6496    5.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    7.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8647    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6604    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2247    5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    4.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2194    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0151    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  2  0  0  0  0
  8 25  1  0  0  0  0
  8 30  1  0  0  0  0
  9 30  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  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
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 22 29  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (632)
656

>  <Formula> (632)
C24H29N7O2

>  <MolWeight> (632)
447.53276

>  <Cat> (632)
S4482

>  <Name> (632)
Palbociclib

>  <Synonyms> (632)
Ibrance, PD 0332991

>  <Target> (632)
CDK

>  <Form> (632)
Free Base

>  <CAS> (632)
571190-30-2

>  <URL> (632)
http://www.selleckchem.com/products/palbociclib.html

$$$$

csChFnd80/03272413172D

 23 22  0  0  0  0  0  0  0  0999 V2000
   10.0192    2.9731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    2.2398    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8310    1.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2274    2.2755    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7146    4.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194    1.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7560    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    5.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    4.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    2.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    3.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    5.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109    3.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    3.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    5.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    4.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  3 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (633)
657

>  <Formula> (633)
C13H18N3NaO5S

>  <MolWeight> (633)
351.35389

>  <Cat> (633)
S4435

>  <Name> (633)
Metamizole sodium hydrate

>  <Synonyms> (633)
Dipyrone sodium hydrate

>  <Target> (633)
COX

>  <Form> (633)
Sodium hydrate

>  <CAS> (633)
5907-38-0

>  <URL> (633)
http://www.selleckchem.com/products/metamizole-sodium-hydrate.html

$$$$

csChFnd80/03272413172D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.3257    4.7076    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.4326    6.3544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    9.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5574    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (634)
658

>  <Formula> (634)
C12H17ClN4OS

>  <MolWeight> (634)
300.80758

>  <Cat> (634)
S4486

>  <Name> (634)
Thiamine monochloride

>  <Synonyms> (634)
Vitamin B1

>  <Target> (634)
Vitamin

>  <Form> (634)
Monochloride

>  <CAS> (634)
59-43-8

>  <URL> (634)
http://www.selleckchem.com/products/thiamine-monochloride.html

$$$$

csChFnd80/03272413172D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  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  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (635)
659

>  <Formula> (635)
C3H8OS2

>  <MolWeight> (635)
124.22502

>  <Cat> (635)
S4446

>  <Name> (635)
Dimercaprol

>  <Synonyms> (635)
Bal, 2,3-Dimercapto-1-propanol, Dithioglycerol

>  <Target> (635)
Anti-infection

>  <Form> (635)
Free Base

>  <CAS> (635)
59-52-9

>  <URL> (635)
http://www.selleckchem.com/products/dimercaprol.html

$$$$

csChFnd80/03272413172D

 24 22  0  0  0  0  0  0  0  0999 V2000
    2.3575    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.9640    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 17  1  0  0  0  0
  3 20  2  0  0  0  0
  3 21  1  0  0  0  0
  4  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
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (636)
660

>  <Formula> (636)
C21H40ClNO

>  <MolWeight> (636)
358.0014

>  <Cat> (636)
S4491

>  <Name> (636)
Cetylpyridinium chloride monohydrate

>  <Synonyms> (636)
CPC monohydrate, Hexadecylpyridinium chloride monohydrate

>  <Target> (636)
Anti-infection

>  <Form> (636)
Monohydrate

>  <CAS> (636)
6004-24-6

>  <URL> (636)
http://www.selleckchem.com/products/cetylpyridinium-chloride-monohydrate.html

$$$$

csChFnd80/03272413172D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.9392    5.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    1.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    6.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    6.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    6.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    2.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742    6.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    6.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    2.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3586    2.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1462    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    4.2447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6102    2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3586    4.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    4.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1823    2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742    5.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036    2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036    4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 16  2  1  1  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  2  0  0  0  0
  7 29  1  0  0  0  0
  8 30  2  0  0  0  0
 15  9  1  6  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  1  0  0  0
 12 16  1  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
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  6  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (637)
661

>  <Formula> (637)
C22H24N2O8

>  <MolWeight> (637)
444.43456

>  <Cat> (637)
S4490

>  <Name> (637)
Tetracycline

>  <Synonyms> (637)
TC

>  <Target> (637)
Anti-infection

>  <Form> (637)
Free Base

>  <CAS> (637)
60-54-8

>  <URL> (637)
http://www.selleckchem.com/products/tetracycline.html

$$$$

csChFnd80/03272413172D

 27 28  0  0  0  0  0  0  0  0999 V2000
   11.4547    2.4464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255    1.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378    6.6504    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1572    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502    7.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3696    4.9485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7220    4.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4952    6.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6691    9.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    5.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    8.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    4.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8107    7.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8831    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524    3.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  2  1  6  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 11 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
  8 27  1  1  0  0  0
M  END
>  <Mol_ID> (638)
662

>  <Formula> (638)
C20H27ClN2O3

>  <MolWeight> (638)
378.89298

>  <Cat> (638)
S4681

>  <Name> (638)
Quinidine hydrochloride monohydrate

>  <Synonyms> (638)
N/A

>  <Target> (638)
Potassium Channel

>  <Form> (638)
Hydrochloride monohydrate

>  <CAS> (638)
6151-40-2

>  <URL> (638)
http://www.selleckchem.com/products/quinidine-hydrochloride-monohydrate.html

$$$$

csChFnd80/03272413172D

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.0135    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549    0.0023    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    2.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236    7.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    7.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   13.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    4.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    7.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718    4.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236   11.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236    4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4236    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1236    4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    6.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    6.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    7.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    8.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    9.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    9.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6447    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029   11.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236   12.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9318   13.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2  8  2  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 24  2  0  0  0  0
  7 38  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 11 28  1  0  0  0  0
 12 21  1  0  0  0  0
 12 30  1  0  0  0  0
 13 29  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  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  2  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (639)
663

>  <Formula> (639)
C28H29FIN5O5S

>  <MolWeight> (639)
693.5282332

>  <Cat> (639)
S4484

>  <Name> (639)
Trametinib DMSO solvate

>  <Synonyms> (639)
GSK1120212, JTP-74057, Mekinist

>  <Target> (639)
MEK

>  <Form> (639)
Free Base

>  <CAS> (639)
1187431-43-1

>  <URL> (639)
http://www.selleckchem.com/products/trametinib-dmso-solvate.html

$$$$

csChFnd80/03272413172D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6308    4.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  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
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (640)
664

>  <Formula> (640)
C13H10O

>  <MolWeight> (640)
182.2179

>  <Cat> (640)
S4438

>  <Name> (640)
Benzophenone

>  <Synonyms> (640)
Diphenyl ketone, Benzoylbenzene

>  <Target> (640)
Others

>  <Form> (640)
Free Base

>  <CAS> (640)
119-61-9

>  <URL> (640)
http://www.selleckchem.com/products/benzophenone.html

$$$$

csChFnd80/03272413172D

 34 35  0  0  0  0  0  0  0  0999 V2000
    1.2108    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0584    5.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2031    3.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5317    4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1249    8.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843    8.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    2.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7123    8.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7040    6.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    5.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    4.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    3.5309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4312    5.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7031    3.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7031    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7078    6.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9931    7.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1388    4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1443    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8483    7.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6224    7.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    4.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    4.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.2388    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  2  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 11 27  2  0  0  0  0
 15 12  1  6  0  0  0
 12 23  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  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 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (641)
665

>  <Formula> (641)
C20H23BCl2N2O9

>  <MolWeight> (641)
517.12162

>  <Cat> (641)
S4432

>  <Name> (641)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (641)
Ninlaro

>  <Target> (641)
Proteasome

>  <Form> (641)
Free Base

>  <CAS> (641)
1239908-20-3

>  <URL> (641)
http://www.selleckchem.com/products/ixazomib-citrate.html

$$$$

csChFnd80/03272413172D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4444    6.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8648    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4207    5.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8427    3.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    4.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5501    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1252    2.9374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8748    4.7639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8748    2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6918    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    2.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3602    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2868    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6987    5.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8327    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377    3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6977    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  1  0  0  0
 10 31  1  6  0  0  0
  8 32  1  6  0  0  0
M  END
>  <Mol_ID> (642)
666

>  <Formula> (642)
C23H28O6

>  <MolWeight> (642)
400.46482

>  <Cat> (642)
S5489

>  <Name> (642)
Prednisone acetate

>  <Synonyms> (642)
Betapar, Cortan, Deltasone, Fernisone, Meticorten, Prednisone 21-acetate

>  <Target> (642)
Glucocorticoid Receptor

>  <Form> (642)
Free Base

>  <CAS> (642)
125-10-0

>  <URL> (642)
http://www.selleckchem.com/products/prednisone-acetate.html

$$$$

csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    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
    4.8497    8.4000    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
    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
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (643)
667

>  <Formula> (643)
C21H19NO5

>  <MolWeight> (643)
365.37926

>  <Cat> (643)
S0235

>  <Name> (643)
Lavendustin B

>  <Synonyms> (643)
N/A

>  <Target> (643)
Integrase

>  <Form> (643)
Free Base

>  <CAS> (643)
125697-91-8

>  <URL> (643)
http://www.selleckchem.com/products/lavendustin-b.html

$$$$

csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    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
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.1000    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
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (644)
668

>  <Formula> (644)
C21H25ClN2O3

>  <MolWeight> (644)
388.8878

>  <Cat> (644)
S5864

>  <Name> (644)
Levocetirizine

>  <Synonyms> (644)
LCZ, (R)-Cetirizine

>  <Target> (644)
Histamine Receptor

>  <Form> (644)
Free Base

>  <CAS> (644)
130018-77-8

>  <URL> (644)
http://www.selleckchem.com/products/levocetirizine.html

$$$$

csChFnd80/03272413172D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.9445    4.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    6.6501    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1569    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498    7.3501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3693    4.9483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7214    4.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947    6.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6687    9.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9031    5.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563    8.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    4.2483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8102    7.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8825    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  1  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (645)
669

>  <Formula> (645)
C20H24N2O2

>  <MolWeight> (645)
324.41676

>  <Cat> (645)
S4495

>  <Name> (645)
Quinine

>  <Synonyms> (645)
N/A

>  <Target> (645)
Potassium Channel

>  <Form> (645)
Free Base

>  <CAS> (645)
130-95-0

>  <URL> (645)
http://www.selleckchem.com/products/quinine.html

$$$$

csChFnd80/03272413172D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.5362    4.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7063    6.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3436    6.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187    6.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9809    4.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7684    2.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187    3.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    3.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    1.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    1.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8481    1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0605    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1311    4.6213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2730    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850    0.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3436    3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2772    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0605    3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4938    3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4937    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2772    4.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7063    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1311    6.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    2.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7684    3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 28  2  0  0  0  0
  3 29  1  0  0  0  0
  4 29  2  0  0  0  0
  5 31  1  0  0  0  0
  6 31  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 17  8  1  0  0  0  0
  8 28  1  0  0  0  0
  9 24  1  0  0  0  0
  9 30  2  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  6  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (646)
670

>  <Formula> (646)
C20H21N5O6

>  <MolWeight> (646)
427.41064

>  <Cat> (646)
S5971

>  <Name> (646)
Pemetrexed

>  <Synonyms> (646)
LY231514, Alimta

>  <Target> (646)
Thymidylate Synthase

>  <Form> (646)
Free Base

>  <CAS> (646)
137281-23-3

>  <URL> (646)
http://www.selleckchem.com/products/pemetrexed.html

$$$$

csChFnd80/03272413172D

 74 77  0  0  0  0  0  0  0  0999 V2000
   10.6160   16.5006    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    8.2015   16.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3136   17.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9185   15.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0233   12.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2237   14.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5650   10.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5026   11.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3524   12.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7151    9.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   17.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8217   15.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   18.9089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   15.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596   16.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   18.4692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865   17.2061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7861   16.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4052   17.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8217   14.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9865   18.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   16.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   18.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   17.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6067   13.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0233   13.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7113   17.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002   17.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2231   11.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   15.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4062   16.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4165   18.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2231   10.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4227   12.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8062   16.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8165   18.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5114   17.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1400   10.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9276   11.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3524   11.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7151   10.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5431    6.2921    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    8.1285    6.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2407    7.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8455    5.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9504    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1508    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    7.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7488    5.5960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    8.7005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    5.1263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867    5.8895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    6.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7132    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3323    6.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7488    4.1957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9136    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    6.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    7.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5338    3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9504    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6384    7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    7.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1502    1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    4.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332    6.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3436    8.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3498    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7332    6.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7436    8.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385    7.4809    0.0000 C   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 12  1  6  0  0  0
  1 19  1  0  0  0  0
 17  2  1  0  0  0  0
  2 19  1  0  0  0  0
  3 27  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 26  2  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 40  2  0  0  0  0
 10 41  2  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 20 12  1  0  0  0  0
 13 23  2  0  0  0  0
 13 24  1  0  0  0  0
 14 22  2  0  0  0  0
 14 30  1  0  0  0  0
 15 28  1  0  0  0  0
 15 30  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  1  0  0  0
 20 25  1  6  0  0  0
 20 26  1  0  0  0  0
 22 24  1  0  0  0  0
 24 28  2  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  2  0  0  0  0
 42 49  1  6  0  0  0
 42 56  1  0  0  0  0
 54 43  1  0  0  0  0
 43 56  1  0  0  0  0
 44 64  1  0  0  0  0
 46 63  1  0  0  0  0
 46 66  1  0  0  0  0
 47 63  2  0  0  0  0
 48 55  1  0  0  0  0
 48 59  1  0  0  0  0
 48 60  1  0  0  0  0
 57 49  1  0  0  0  0
 50 60  2  0  0  0  0
 50 61  1  0  0  0  0
 51 59  2  0  0  0  0
 51 67  1  0  0  0  0
 52 65  1  0  0  0  0
 52 67  2  0  0  0  0
 53 65  1  0  0  0  0
 54 55  1  0  0  0  0
 54 58  1  1  0  0  0
 57 62  1  6  0  0  0
 57 63  1  0  0  0  0
 59 61  1  0  0  0  0
 61 65  2  0  0  0  0
 64 68  2  0  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 66 71  1  0  0  0  0
 68 72  1  0  0  0  0
 69 73  2  0  0  0  0
 72 74  2  0  0  0  0
 73 74  1  0  0  0  0
M  END
>  <Mol_ID> (647)
671

>  <Formula> (647)
C46H62N12O14P2

>  <MolWeight> (647)
1069.004002

>  <Cat> (647)
S4427

>  <Name> (647)
Tenofovir alafenamide hemifumarate

>  <Synonyms> (647)
TAF hemifumarate, GS-7340 hemifumarate

>  <Target> (647)
Reverse Transcriptase

>  <Form> (647)
Hemifumarate

>  <CAS> (647)
1392275-56-7

>  <URL> (647)
http://www.selleckchem.com/products/tenofovir-alafenamide-hemifumarate.html

$$$$

csChFnd80/03272413172D

 16 15  0  0  0  0  0  0  0  0999 V2000
    8.4873    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    5.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    8.2182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    7.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    6.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    7.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    6.1182    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
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (648)
672

>  <Formula> (648)
C10H20N2O4

>  <MolWeight> (648)
232.2768

>  <Cat> (648)
S4443

>  <Name> (648)
Piperazine adipate

>  <Synonyms> (648)
N/A

>  <Target> (648)
Others

>  <Form> (648)
Free Base

>  <CAS> (648)
142-88-1

>  <URL> (648)
http://www.selleckchem.com/products/piperazine-adipate.html

$$$$

csChFnd80/03272413172D

 69 77  0  0  0  0  0  0  0  0999 V2000
   17.3969   11.6926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7511   11.6926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.0086    6.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272    5.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3889    1.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6922    2.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    4.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    2.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1742    3.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3118    7.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    6.8820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5246    8.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4379   10.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8840    3.7037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271    7.7311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5390    9.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    4.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2692    8.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6023    7.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3060    9.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2252    9.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7047    6.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0155    8.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7343    9.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    8.9746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3790    6.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    8.3222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3104    6.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    8.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0510   10.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8168    4.7477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1050    8.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1873    4.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    5.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4806    9.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0451   10.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    4.5121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6251    3.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1201    5.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1122    8.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583    8.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308    9.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3218    2.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    2.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140    2.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1282   10.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6617    7.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7266    8.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8716   10.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7066    9.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6674    9.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    3.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2740    8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2398   10.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2329    7.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5740   10.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8740    8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4414    9.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356    8.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0198   10.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8267    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9150    7.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4863    7.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1742    2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9660    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3824    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 58  1  0  0  0  0
  2 58  1  0  0  0  0
  3 26  2  0  0  0  0
  4 35  2  0  0  0  0
  5 45  1  0  0  0  0
  5 63  1  0  0  0  0
  6 45  2  0  0  0  0
  7 54  1  0  0  0  0
  7 66  1  0  0  0  0
  8 54  2  0  0  0  0
  9 67  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  1  0  0  0  0
 27 11  1  1  0  0  0
 11 29  1  0  0  0  0
 11 35  1  0  0  0  0
 12 24  1  0  0  0  0
 12 36  1  0  0  0  0
 13 24  2  0  0  0  0
 13 37  1  0  0  0  0
 32 14  1  6  0  0  0
 14 45  1  0  0  0  0
 15 33  1  0  0  0  0
 15 43  1  0  0  0  0
 16 33  2  0  0  0  0
 16 44  1  0  0  0  0
 38 17  1  6  0  0  0
 17 54  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
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 28  1  6  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 29 33  1  1  0  0  0
 30 31  1  0  0  0  0
 32 34  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
 36 42  1  0  0  0  0
 38 41  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 42 48  2  0  0  0  0
 42 49  1  0  0  0  0
 43 44  2  0  0  0  0
 43 50  1  0  0  0  0
 44 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 57  2  0  0  0  0
 50 53  2  0  0  0  0
 51 56  2  0  0  0  0
 52 55  2  0  0  0  0
 52 58  1  0  0  0  0
 53 56  1  0  0  0  0
 53 61  1  0  0  0  0
 55 57  1  0  0  0  0
 55 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 60  2  0  0  0  0
 59 64  1  0  0  0  0
 60 62  1  0  0  0  0
 61 62  2  0  0  0  0
 61 65  1  0  0  0  0
 64 65  2  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
M  END
>  <Mol_ID> (649)
673

>  <Formula> (649)
C52H60F2N8O7

>  <MolWeight> (649)
947.0790064

>  <Cat> (649)
S4434

>  <Name> (649)
Ledipasvir acetone

>  <Synonyms> (649)
GS-5885 acetone

>  <Target> (649)
Anti-infection

>  <Form> (649)
Free Base

>  <CAS> (649)
1441674-54-9

>  <URL> (649)
http://www.selleckchem.com/products/ledipasvir-acetone.html

$$$$

csChFnd80/03272413172D

  5  4  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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 I   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
M  END
>  <Mol_ID> (650)
674

>  <Formula> (650)
C2H4INO

>  <MolWeight> (650)
184.96373

>  <Cat> (650)
S9827

>  <Name> (650)
Iodoacetamide

>  <Synonyms> (650)
IA, IAM, 2-Iodoacetamide

>  <Target> (650)
Others

>  <Form> (650)
Free Base

>  <CAS> (650)
144-48-9

>  <URL> (650)
http://www.selleckchem.com/products/iodoacetamide.html

$$$$

csChFnd80/03272413172D

 45 49  0  0  0  0  0  0  0  0999 V2000
    7.4548    3.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5874    6.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645    0.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    6.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5296    6.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    1.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    8.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1587    1.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9707    8.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    1.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7339    1.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1749    5.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    4.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7447    4.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5874    3.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750    4.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    4.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7200    3.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750    6.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    6.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2874    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0514    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3199    4.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1137    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236    6.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0514    6.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3199    6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    3.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5296    3.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6305    1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7494    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    3.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9544    3.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7501    5.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    6.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490    2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9652    6.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 25  2  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 42  2  0  0  0  0
 11 43  2  0  0  0  0
 12 44  2  0  0  0  0
 13 45  2  0  0  0  0
 14 34  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 35  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 26 31  1  0  0  0  0
 26 34  1  0  0  0  0
 27 32  1  0  0  0  0
 27 35  1  0  0  0  0
 28 36  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 33 37  1  0  0  0  0
 36 37  2  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
M  END
>  <Mol_ID> (651)
675

>  <Formula> (651)
C30H26N2O13

>  <MolWeight> (651)
622.53304

>  <Cat> (651)
S5975

>  <Name> (651)
Calcein

>  <Synonyms> (651)
Fluorexon

>  <Target> (651)
Dyes

>  <Form> (651)
Free Base

>  <CAS> (651)
1461-15-0

>  <URL> (651)
http://www.selleckchem.com/products/calcein.html

$$$$

csChFnd80/03272413172D

 45 48  0  0  0  0  0  0  0  0999 V2000
    4.2256    4.0100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449    6.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131    5.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828    5.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959    7.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5788    9.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5505    4.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5505    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3381    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1255    2.9374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8752    4.7642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8752    2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381    5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6923    3.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1255    4.3374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8515    2.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3605    0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5505    5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0092    5.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829    3.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    3.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    6.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8524    9.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9825    9.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2561    9.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3862   10.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6598    9.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7899   10.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0635    9.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1936   10.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4672   10.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5973   10.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8709   10.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0010   11.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2746   10.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4047   11.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6783   10.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8084   11.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 12  2  1  6  0  0  0
 16  3  1  1  0  0  0
  4 22  2  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  2  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
 10 11  1  0  0  0  0
 10 18  1  6  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  1  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  6  0  0  0
 17 21  1  0  0  0  0
 17 24  1  1  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 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 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
M  END
>  <Mol_ID> (652)
676

>  <Formula> (652)
C38H59FO6

>  <MolWeight> (652)
630.8698632

>  <Cat> (652)
S5184

>  <Name> (652)
Dexamethasone palmitate

>  <Synonyms> (652)
DXP

>  <Target> (652)
Glucocorticoid Receptor

>  <Form> (652)
Free Base

>  <CAS> (652)
14899-36-6

>  <URL> (652)
http://www.selleckchem.com/products/dexamethasone-palmitate.html

$$$$

csChFnd80/03272413172D

319323  0  0  0  0  0  0  0  0999 V2000
    3.6373   14.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   14.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.8108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   16.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   17.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   17.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497   10.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.1108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3966    4.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5420    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0709    5.8446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1434    6.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    6.6138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9003    8.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520    3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997    3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    2.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5721    1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9244    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    1.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2883    8.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5314    7.1656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8470    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4589    6.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9194    7.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9727    9.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1205   10.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8517   10.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7049   10.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8269    8.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0957    8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6488    3.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4056    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4781    5.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0901    5.3081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2350    7.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1883    2.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8727    2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8002    1.7085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296    3.9871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5763    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2607    3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1817    5.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8661    6.1502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6230    7.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7937    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3075    8.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4248    4.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3524    3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5955    2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5230    1.1141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5248   10.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4524    9.8076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1368   10.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6955    8.4288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0644    9.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2817   12.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5057   11.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5781   12.1440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3350   13.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8937   11.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0195   14.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901   11.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9470   13.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6314   13.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5590   12.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8488   16.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1644   15.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2368   16.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4075   14.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9937   18.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7764   15.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4608   15.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3883   14.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2177   17.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3818   18.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6249   17.1223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9405   16.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5524   16.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1836   15.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0662   18.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8231   20.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5075   20.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2644   22.2162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4009   17.9645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3285   17.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5716   15.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0129   17.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4991   14.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7165   17.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9596   16.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1578   19.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1303   13.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4458   13.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872   15.2070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5183   14.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3009   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6165   11.0708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8596    9.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6889   11.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7871    8.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2285   10.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4716    9.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3991    8.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6422    6.9924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3458    6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4183    7.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.7338    7.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1752    9.2132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9769    5.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5889    5.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5165    4.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2009    5.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7596    3.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3650    6.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1219    7.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.1943    8.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8063    8.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9512   10.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6805    5.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7530    6.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0686    6.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3117    4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2392    4.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9237    4.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3393   10.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5824    9.0977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   37.8979    8.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5099    8.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1410    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0237   10.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7806   12.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4650   12.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2219   14.1916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.5291    7.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2860    9.0400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   41.3584    9.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9704    9.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6740    9.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.4033    5.3249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.6464    3.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9620    3.4673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.5740    3.0462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8446    7.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0877    5.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9447   13.5972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   42.1878   12.2185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   41.1153   11.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5034   11.7397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.7997   11.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6291   14.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5566   13.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0171   14.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1345   10.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8914   12.1608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   46.9638   13.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5758   12.6396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.7207   14.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.0620    9.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.4501   10.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1088   14.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.3519   13.4817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   50.6674   13.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.2794   12.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   50.9106   11.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.7932   15.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5501   16.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2345   17.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.6226   17.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   54.1279   14.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.0555   13.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   53.2986   12.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.7399   13.9028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.2261   11.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.3262   17.5602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.0106   18.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9381   17.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   50.7675   19.4177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.8848   15.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.5693   16.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.1728    9.7089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   54.8573   10.1877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   53.7848    9.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.6142   11.5664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.4692    9.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   56.4159    8.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.3435    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.2453   10.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.6399    7.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.9554    7.0092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   53.1986    5.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0279    7.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.1261    4.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.5674    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8105    5.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7381    4.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9812    2.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.6848    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.7572    3.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   56.0728    3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5141    5.1516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   56.3159    1.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.9279    1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.2434    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.8554    0.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   58.7039    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.4608    3.7151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   59.5333    4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.1453    4.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   60.8489    4.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   60.0195    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.0920    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.4075    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.6506    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.5782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.2626    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.1195    8.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.3626    6.8937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   61.6782    6.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.2902    5.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   61.9213    5.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   58.8040    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.7315    7.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.5609   10.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.1920    9.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.5076    8.6935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   63.5800    9.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.7507    7.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   63.3369   10.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   59.3902   12.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   58.0746   12.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.8315   14.2661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   57.0022   11.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   60.9489   10.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.6333   11.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.2836    9.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.9681   10.0144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   65.7250   11.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.8956    9.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   64.4094   11.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   68.3561   10.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.1130   11.8142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   69.6717    9.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   65.2387   14.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.5543   13.6718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   67.6268   14.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.7974   12.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   67.3837   15.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   64.9956   15.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.0681   16.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.6801   16.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.7717   16.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.0148   14.9928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   71.3304   14.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.9423   14.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   71.5735   13.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   70.8442   17.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.4561   16.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.3052   16.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.6032   17.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.7822   15.0626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   74.2857   13.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.4028   15.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   73.3672   12.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   74.4822   16.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.1973   11.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.1158   12.1862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   77.4901   11.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.6600   13.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   77.9458   10.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   77.4832    8.2151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   76.5647    7.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.0205    5.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   75.1904    7.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   75.6531    9.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.0274    9.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.2386   11.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   79.7828   12.7086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   80.7013   13.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.4085   12.9757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   82.0756   13.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   81.6129   11.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   79.3201   10.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   82.5383   15.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   81.1640   16.1455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   80.7082   17.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   80.2455   15.0889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   81.6267   18.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   83.4567   16.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   84.8310   16.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   85.2868   15.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   85.7495   17.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   79.7966   20.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.8781   19.0601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   79.3339   17.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.5038   19.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   78.4154   16.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   81.1709   19.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.2108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   76.5854   18.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  4  1  0  0  0  0
 19 11  1  0  0  0  0
 24 18  1  0  0  0  0
 32 23  1  0  0  0  0
 43 31  1  0  0  0  0
 54 42  1  0  0  0  0
 65 53  1  0  0  0  0
 74 64  1  0  0  0  0
 80 73  1  0  0  0  0
 89 79  1  0  0  0  0
 98 88  1  0  0  0  0
107 97  1  0  0  0  0
114106  1  0  0  0  0
119113  1  0  0  0  0
128118  1  0  0  0  0
137127  1  0  0  0  0
148136  1  0  0  0  0
157147  1  0  0  0  0
167156  1  0  0  0  0
176168  1  0  0  0  0
183175  1  0  0  0  0
192182  1  0  0  0  0
203191  1  0  0  0  0
211202  1  0  0  0  0
220210  1  0  0  0  0
228219  1  0  0  0  0
239227  1  0  0  0  0
247238  1  0  0  0  0
258246  1  0  0  0  0
266257  1  0  0  0  0
274265  1  0  0  0  0
282273  1  0  0  0  0
288281  1  0  0  0  0
299287  1  0  0  0  0
306298  1  0  0  0  0
314305  1  0  0  0  0
  3318  1  0  0  0  0
315319  1  0  0  0  0
  3  5  2  0  0  0  0
  2  4  1  6  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 11 13  2  0  0  0  0
 10 12  1  6  0  0  0
 10 11  1  0  0  0  0
 10  9  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  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
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  1  0  0  0
 42 44  2  0  0  0  0
 40 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 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 53 55  2  0  0  0  0
 52 54  1  6  0  0  0
 52 53  1  0  0  0  0
 52 51  1  0  0  0  0
 56 61  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 51 60  1  0  0  0  0
 60 61  1  0  0  0  0
 64 66  2  0  0  0  0
 63 65  1  6  0  0  0
 63 64  1  0  0  0  0
 63 62  1  0  0  0  0
 62 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 73 75  2  0  0  0  0
 72 74  1  6  0  0  0
 72 73  1  0  0  0  0
 72 71  1  0  0  0  0
 71 76  1  0  0  0  0
 79 81  2  0  0  0  0
 78 80  1  1  0  0  0
 78 79  1  0  0  0  0
 78 77  1  0  0  0  0
 77 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 88 90  2  0  0  0  0
 87 89  1  1  0  0  0
 87 88  1  0  0  0  0
 87 86  1  0  0  0  0
 86 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 92 94  1  0  0  0  0
 97 99  2  0  0  0  0
 96 98  1  1  0  0  0
 96 97  1  0  0  0  0
 96 95  1  0  0  0  0
 95100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
105104  1  0  0  0  0
105106  1  0  0  0  0
105107  1  1  0  0  0
106108  2  0  0  0  0
104109  1  0  0  0  0
109110  1  0  0  0  0
104111  1  6  0  0  0
112113  1  0  0  0  0
112114  1  0  0  0  0
113115  2  0  0  0  0
118120  2  0  0  0  0
117119  1  6  0  0  0
117118  1  0  0  0  0
117116  1  0  0  0  0
116121  1  0  0  0  0
121122  1  0  0  0  0
122123  1  0  0  0  0
123124  1  0  0  0  0
127129  2  0  0  0  0
126128  1  6  0  0  0
126127  1  0  0  0  0
126125  1  0  0  0  0
125130  1  0  0  0  0
130131  1  0  0  0  0
131132  2  0  0  0  0
131133  1  0  0  0  0
135134  1  0  0  0  0
135136  1  0  0  0  0
135137  1  6  0  0  0
136138  2  0  0  0  0
134139  1  0  0  0  0
139140  2  0  0  0  0
140141  1  0  0  0  0
141142  2  0  0  0  0
142143  1  0  0  0  0
143144  2  0  0  0  0
139144  1  0  0  0  0
147149  2  0  0  0  0
146148  1  1  0  0  0
146147  1  0  0  0  0
146145  1  0  0  0  0
145150  1  0  0  0  0
150151  1  0  0  0  0
151152  1  0  0  0  0
152153  1  0  0  0  0
156158  2  0  0  0  0
155157  1  6  0  0  0
155156  1  0  0  0  0
155154  1  0  0  0  0
159164  1  0  0  0  0
159160  1  0  0  0  0
160161  2  0  0  0  0
160162  1  0  0  0  0
154163  1  0  0  0  0
163164  1  0  0  0  0
166165  1  0  0  0  0
166167  1  0  0  0  0
166168  1  6  0  0  0
167169  2  0  0  0  0
165170  1  0  0  0  0
170171  1  0  0  0  0
165172  1  1  0  0  0
175177  2  0  0  0  0
174176  1  6  0  0  0
174175  1  0  0  0  0
174173  1  0  0  0  0
173178  1  0  0  0  0
173179  1  0  0  0  0
182184  2  0  0  0  0
181183  1  1  0  0  0
181182  1  0  0  0  0
181180  1  0  0  0  0
180185  1  0  0  0  0
185186  1  0  0  0  0
186187  2  0  0  0  0
186188  1  0  0  0  0
191193  2  0  0  0  0
190192  1  1  0  0  0
190191  1  0  0  0  0
190189  1  0  0  0  0
194199  1  0  0  0  0
194195  1  0  0  0  0
195196  2  0  0  0  0
195197  1  0  0  0  0
189198  1  0  0  0  0
198199  1  0  0  0  0
201200  1  0  0  0  0
201202  1  0  0  0  0
201203  1  1  0  0  0
202204  2  0  0  0  0
200205  1  0  0  0  0
205206  1  0  0  0  0
200207  1  6  0  0  0
210212  2  0  0  0  0
209211  1  6  0  0  0
209210  1  0  0  0  0
209208  1  0  0  0  0
208213  1  0  0  0  0
213214  1  0  0  0  0
214215  1  0  0  0  0
215216  1  0  0  0  0
218217  1  0  0  0  0
218219  1  0  0  0  0
218220  1  6  0  0  0
219221  2  0  0  0  0
217222  1  0  0  0  0
222223  2  0  0  0  0
222224  1  0  0  0  0
226225  1  0  0  0  0
226227  1  0  0  0  0
226228  1  6  0  0  0
227229  2  0  0  0  0
225230  1  0  0  0  0
230231  2  0  0  0  0
231232  1  0  0  0  0
232233  2  0  0  0  0
233234  1  0  0  0  0
234235  2  0  0  0  0
230235  1  0  0  0  0
238240  2  0  0  0  0
237239  1  1  0  0  0
237238  1  0  0  0  0
237236  1  0  0  0  0
236241  1  0  0  0  0
241242  1  0  0  0  0
241243  1  0  0  0  0
246248  2  0  0  0  0
245247  1  1  0  0  0
245246  1  0  0  0  0
245244  1  0  0  0  0
249254  1  0  0  0  0
249250  1  0  0  0  0
250251  2  0  0  0  0
250252  1  0  0  0  0
244253  1  0  0  0  0
253254  1  0  0  0  0
257259  2  0  0  0  0
256258  1  6  0  0  0
256257  1  0  0  0  0
256255  1  0  0  0  0
255260  1  0  0  0  0
260261  1  0  0  0  0
260262  2  0  0  0  0
265267  2  0  0  0  0
264266  1  1  0  0  0
264265  1  0  0  0  0
264263  1  0  0  0  0
263268  1  0  0  0  0
268269  1  0  0  0  0
268270  1  0  0  0  0
273275  2  0  0  0  0
272274  1  1  0  0  0
272273  1  0  0  0  0
272271  1  0  0  0  0
271276  1  0  0  0  0
271277  1  0  0  0  0
278282  1  0  0  0  0
278279  1  0  0  0  0
281283  2  0  0  0  0
280282  1  0  0  0  0
280281  1  1  0  0  0
279284  1  0  0  0  0
280284  1  0  0  0  0
287289  2  0  0  0  0
286288  1  6  0  0  0
286287  1  0  0  0  0
286285  1  0  0  0  0
290295  1  0  0  0  0
290291  1  0  0  0  0
291292  2  0  0  0  0
291293  1  0  0  0  0
285294  1  0  0  0  0
294295  1  0  0  0  0
298300  2  0  0  0  0
297299  1  6  0  0  0
297298  1  0  0  0  0
297296  1  0  0  0  0
296301  1  0  0  0  0
296302  1  6  0  0  0
305307  2  0  0  0  0
304306  1  6  0  0  0
304305  1  0  0  0  0
304303  1  0  0  0  0
303308  1  0  0  0  0
308309  1  0  0  0  0
309310  2  0  0  0  0
309311  1  0  0  0  0
314316  2  0  0  0  0
313315  1  1  0  0  0
313314  1  0  0  0  0
313312  1  0  0  0  0
312317  1  0  0  0  0
M  END
>  <Mol_ID> (653)
677

>  <Formula> (653)
C205H340N60O53

>  <MolWeight> (653)
4493.2633

>  <Cat> (653)
P1201

>  <Name> (653)
LL37 (Human cathelicidin)

>  <Synonyms> (653)
Ropocamptide

>  <Target> (653)
Anti-infection

>  <Form> (653)
Free Base

>  <CAS> (653)
154947-66-7

>  <URL> (653)
http://www.selleckchem.com/products/ll37-human.html

$$$$

csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.9326    2.8151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    4.9021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5804    2.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6324    1.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329    4.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1447    3.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    2.1057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3568    2.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5025    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6505    3.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8783    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  6 19  2  0  0  0  0
  9  7  1  6  0  0  0
  8 19  1  0  0  0  0
  8 20  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (654)
678

>  <Formula> (654)
C18H19FN2O4S

>  <MolWeight> (654)
378.4178632

>  <Cat> (654)
S0796

>  <Name> (654)
JNJ-632

>  <Synonyms> (654)
N/A

>  <Target> (654)
Anti-infection

>  <Form> (654)
Free Base

>  <CAS> (654)
1572510-42-9

>  <URL> (654)
http://www.selleckchem.com/products/jnj-632.html

$$$$

csChFnd80/03272413172D

 27 29  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 Br  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
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    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
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    3.4927    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (655)
679

>  <Formula> (655)
C21H21BrN2O3

>  <MolWeight> (655)
429.30704

>  <Cat> (655)
S0183

>  <Name> (655)
NIBR189

>  <Synonyms> (655)
N/A

>  <Target> (655)
GPR

>  <Form> (655)
Free Base

>  <CAS> (655)
1599432-08-2

>  <URL> (655)
http://www.selleckchem.com/products/nibr189.html

$$$$

csChFnd80/03272413172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.8838    2.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    8.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232    7.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    9.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    4.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1543    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1543    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6741    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6741    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0988    2.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    7.8988    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5985    6.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    8.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 15 19  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
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (656)
680

>  <Formula> (656)
C18H21N3O4

>  <MolWeight> (656)
343.37704

>  <Cat> (656)
S4945

>  <Name> (656)
Ethacridine lactate

>  <Synonyms> (656)
Acrinol

>  <Target> (656)
Anti-infection

>  <Form> (656)
Free Base

>  <CAS> (656)
1837-57-6

>  <URL> (656)
http://www.selleckchem.com/products/ethacridine-lactate.html

$$$$

csChFnd80/03272413172D

 35 36  0  0  0  0  0  0  0  0999 V2000
    7.8074    6.1889    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    7.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2424    4.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1381    6.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767    5.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472    3.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7575    8.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8521    1.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3769   10.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4071    3.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0563   10.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   10.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   13.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   14.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676    9.1390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1977    9.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   10.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   11.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3725    7.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826   11.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   12.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   13.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    7.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2220    1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6656   11.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4172    2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0462    9.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6570    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2120    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9963   12.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6756   12.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1 21  1  0  0  0  0
 17  2  1  1  0  0  0
  2 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  6 26  1  0  0  0  0
  6 30  1  0  0  0  0
  7 27  1  0  0  0  0
  7 31  1  0  0  0  0
  8 28  1  0  0  0  0
  8 30  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  1  0  0  0  0
 10 30  2  0  0  0  0
 11 31  2  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 22  2  0  0  0  0
 13 23  1  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Mol_ID> (657)
681

>  <Formula> (657)
C19H30N5O10P

>  <MolWeight> (657)
519.442761

>  <Cat> (657)
S5959

>  <Name> (657)
Tenofovir Disoproxil

>  <Synonyms> (657)
Bis(POC)-PMPA, GS 4331

>  <Target> (657)
Reverse Transcriptase

>  <Form> (657)
Free Base

>  <CAS> (657)
201341-05-1

>  <URL> (657)
http://www.selleckchem.com/products/tenofovir-disoproxil.html

$$$$

csChFnd80/03272413172D

 12 10  0  0  0  0  0  0  0  0999 V2000
    3.5158    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.2627    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  6  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (658)
682

>  <Formula> (658)
C7H16ClNO3

>  <MolWeight> (658)
197.65984

>  <Cat> (658)
S5922

>  <Name> (658)
L-Carnitine hydrochloride

>  <Synonyms> (658)
(R)-Carnitine hydrochloride, Levocarnitine hydrochloride

>  <Target> (658)
Leukotriene

>  <Form> (658)
Hydrochloride

>  <CAS> (658)
6645-46-1

>  <URL> (658)
http://www.selleckchem.com/products/l-carnitine-hydrochloride.html

$$$$

csChFnd80/03272413172D

 26 26  0  0  0  0  0  0  0  0999 V2000
    8.3069    4.4829    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.9467    5.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    3.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4635    9.6296    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1324    6.9016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4948    8.2538    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0909    6.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4532    7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    7.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6098   11.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    6.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   10.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8889   11.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4772   11.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    4.1362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3156    5.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    2.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (659)
683

>  <Formula> (659)
C20H32BrNO4

>  <MolWeight> (659)
430.37638

>  <Cat> (659)
S5777

>  <Name> (659)
Ipratropium bromide monohydrate

>  <Synonyms> (659)
Atrovent, Sch 1000 monohydrate

>  <Target> (659)
AChR

>  <Form> (659)
Monohydrate

>  <CAS> (659)
66985-17-9

>  <URL> (659)
http://www.selleckchem.com/products/ipratropium-bromide-monohydrate.html

$$$$

csChFnd80/03272413172D

 28 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.0118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    7.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    7.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    7.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0288    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4288    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0288    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0288    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  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
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (660)
684

>  <Formula> (660)
C17H19N3O7S

>  <MolWeight> (660)
409.41366

>  <Cat> (660)
S3511

>  <Name> (660)
FOY251

>  <Synonyms> (660)
N/A

>  <Target> (660)
Serine Protease

>  <Form> (660)
Free Base

>  <CAS> (660)
71079-09-9

>  <URL> (660)
http://www.selleckchem.com/products/foy251.html

$$$$

csChFnd80/03272413172D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.2999    2.0103    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999    7.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697   15.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    9.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    8.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    3.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    0.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    1.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   10.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697   12.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    4.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    3.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    5.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    2.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698   10.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648   11.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1047   11.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   12.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    8.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    7.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    6.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   14.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950    8.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    6.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950    3.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746   14.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    6.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9096   13.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4095   15.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795   13.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7794   16.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7145   15.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    9.5871    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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 21  2  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5 29  1  0  0  0  0
  5 40  1  0  0  0  0
  6 30  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 12 24  1  0  0  0  0
 12 27  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 35  1  0  0  0  0
 14 28  2  0  0  0  0
 14 32  1  0  0  0  0
 15 38  2  0  0  0  0
 16 35  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
 25 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (661)
685

>  <Formula> (661)
C25H26N7O8P

>  <MolWeight> (661)
583.489801

>  <Cat> (661)
S7220

>  <Name> (661)
Fostemsavir

>  <Synonyms> (661)
BMS-663068, Rukobia

>  <Target> (661)
gp120/CD4

>  <Form> (661)
Free Base

>  <CAS> (661)
864953-29-7

>  <URL> (661)
http://www.selleckchem.com/products/bms-663068.html

$$$$

csChFnd80/03272413172D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.7146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    2.7047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4813    2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2093    6.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    4.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238    4.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6065    4.2782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0853    5.5938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9859    4.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6847    5.1070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3224    6.4593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7261    4.3946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3638    5.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0536    7.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    8.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5571    3.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738    5.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    2.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 10 11  1  1  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  6  0  0  0
 13 15  1  0  0  0  0
 13 17  1  1  0  0  0
 14 15  1  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  1  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (662)
686

>  <Formula> (662)
C19H15F3N2O3

>  <MolWeight> (662)
376.3292096

>  <Cat> (662)
S3380

>  <Name> (662)
Tecovirimat

>  <Synonyms> (662)
Arestvyr, SIGA-246, ST-246, TPOXX

>  <Target> (662)
Anti-infection

>  <Form> (662)
Free Base

>  <CAS> (662)
869572-92-9

>  <URL> (662)
http://www.selleckchem.com/products/tecovirimat.html

$$$$

csChFnd80/03272413172D

 34 36  0  0  0  0  0  0  0  0999 V2000
    3.0367    3.6304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    8.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    8.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9529    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3776    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3776    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5901    4.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8026    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0150    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5901    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3183    7.9832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9488    7.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8026    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0815    5.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0182    6.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9084    8.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8026    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2273    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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  2  0  0  0  0
 10 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
  5 13  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 26  1  0  0  0  0
 23 26  1  1  0  0  0
 24 33  2  0  0  0  0
 25 34  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 15 20  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (663)
687

>  <Formula> (663)
C24H32N4O6

>  <MolWeight> (663)
472.53408

>  <Cat> (663)
S9731

>  <Name> (663)
PF-00835231

>  <Synonyms> (663)
N/A

>  <Target> (663)
COVID-19

>  <Form> (663)
Free Base

>  <CAS> (663)
870153-29-0

>  <URL> (663)
http://www.selleckchem.com/products/pf-00835231.html

$$$$

csChFnd80/03272413172D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.2055    9.4596    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956    8.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9616    4.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3616    4.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8616    6.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4616    6.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    7.0074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505    8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8267    9.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302    9.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5827   11.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863   10.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2626   11.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8616    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4616    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5616    4.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7616    4.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3 20  1  0  0  0  0
  3 29  1  0  0  0  0
  4 22  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 35  2  0  0  0  0
 10 36  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 21  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (664)
688

>  <Formula> (664)
C24H29ClN2O9

>  <MolWeight> (664)
524.94806

>  <Cat> (664)
S5966

>  <Name> (664)
Amlodipine maleate

>  <Synonyms> (664)
Amvaz, UK-48340 maleate

>  <Target> (664)
Calcium Channel

>  <Form> (664)
Maleate

>  <CAS> (664)
88150-47-4

>  <URL> (664)
http://www.selleckchem.com/products/amlodipine-maleate.html

$$$$

csChFnd80/03272413172D

 48 43  0  0  0  0  0  0  0  0999 V2000
   17.0439    1.3953    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.3579    0.0212    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   19.7561    1.3650    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.8970    7.6474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8356    7.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2564    4.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0439    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0439    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.4392    1.3953    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.6487    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    9.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    7.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758   11.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758   11.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758   10.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758   10.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2758   10.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758   11.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8356    4.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3714    4.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8957    4.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    4.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    6.9404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0481    6.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0481    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4221    6.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5253    8.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6229    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6229    6.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8356    3.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3714    7.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1041    5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1027    7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6894    5.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6887    6.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    5.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4681    7.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    5.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    6.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    5.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    7.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    9.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 37  1  0  0  0  0
  5 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6 27  2  0  0  0  0
  7 32  1  0  0  0  0
 11 43  1  0  0  0  0
 11 46  1  0  0  0  0
 12 44  1  0  0  0  0
 12 47  1  0  0  0  0
 13 45  1  0  0  0  0
 13 48  1  0  0  0  0
 20 27  1  0  0  0  0
 20 30  1  0  0  0  0
 20 32  1  0  0  0  0
 21 30  1  0  0  0  0
 21 34  2  0  0  0  0
 22 34  1  0  0  0  0
 22 36  1  0  0  0  0
 23 36  2  0  0  0  0
 23 38  1  0  0  0  0
 24 38  1  0  0  0  0
 24 40  1  0  0  0  0
 25 38  2  0  0  0  0
 25 39  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
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  2  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  2  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
>  <Mol_ID> (665)
689

>  <Formula> (665)
C23H36FN6Na2O15P

>  <MolWeight> (665)
732.5148442

>  <Cat> (665)
S4944

>  <Name> (665)
Fostamatinib disodium hexahydrate

>  <Synonyms> (665)
Tavalisse, R788 disodium hexahydrate, Tamatinib Fosdium hexahydrate

>  <Target> (665)
Syk

>  <Form> (665)
Disodium hexahydrate

>  <CAS> (665)
914295-16-2

>  <URL> (665)
http://www.selleckchem.com/products/fostamatinib-disodium-hexahydrate.html

$$$$

csChFnd80/03272413172D

 41 43  0  0  0  0  0  0  0  0999 V2000
   10.9474   11.1516    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.1876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    9.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9911    8.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   12.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   14.7544    0.0000 N   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
    7.2747    0.7000    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
    3.6374   11.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    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
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700   13.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   13.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   14.7544    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
    5.1603   15.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    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
    2.4248    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 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  2  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
 10 29  2  0  0  0  0
 10 30  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  2  0  0  0  0
 12 33  2  0  0  0  0
 12 37  1  0  0  0  0
 13 39  1  0  0  0  0
 13 41  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 31  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 30 32  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 37  2  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (666)
690

>  <Formula> (666)
C28H25ClF3N7O2

>  <MolWeight> (666)
583.9920096

>  <Cat> (666)
S4895

>  <Name> (666)
Nilotinib hydrochloride monohydrate

>  <Synonyms> (666)
Tasigna, AMN-107 hydrochloride monohydrate

>  <Target> (666)
Bcr-Abl

>  <Form> (666)
Hydrochloride monohydrate

>  <CAS> (666)
923288-90-8

>  <URL> (666)
http://www.selleckchem.com/products/nilotinib-hydrochloride-monohydrate.html

$$$$

csChFnd80/03272413172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6099    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.0412    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    7.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0043    5.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    7.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    3.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    1.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669    0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    5.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    3.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    5.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    3.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    6.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    6.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    5.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    6.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 24  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 14 20  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  1  0  0  0  0
 16 24  2  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (667)
691

>  <Formula> (667)
C17H19ClFN3O3

>  <MolWeight> (667)
367.8024632

>  <Cat> (667)
S5008

>  <Name> (667)
Ciprofloxacin hydrochloride

>  <Synonyms> (667)
CPX, Cetraxal, Ciloxan, Cipro, Bay-09867 hydrochloride

>  <Target> (667)
Topoisomerase

>  <Form> (667)
Hydrochloride

>  <CAS> (667)
93107-08-5

>  <URL> (667)
http://www.selleckchem.com/products/ciprofloxacin-hydrochloride.html

$$$$

csChFnd80/03272413172D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  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
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (668)
692

>  <Formula> (668)
C23H14F2NNaO2

>  <MolWeight> (668)
397.3493364

>  <Cat> (668)
S3565

>  <Name> (668)
Brequinar Sodium

>  <Synonyms> (668)
Bipenquinate, BRQ, DUP-785, NSC 368390

>  <Target> (668)
Dehydrogenase

>  <Form> (668)
Sodium

>  <CAS> (668)
96201-88-6

>  <URL> (668)
http://www.selleckchem.com/products/bipenquinate.html

$$$$

csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.9291    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374    2.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5566    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841    2.5951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0996    0.2944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.4441    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1136    1.4356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7271   22.7354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (669)
693

>  <Formula> (669)
C13H15Cl2N3

>  <MolWeight> (669)
284.1843

>  <Cat> (669)
S0717

>  <Name> (669)
Varenicline dihydrochloride

>  <Synonyms> (669)
Chantix, Champix

>  <Target> (669)
AChR

>  <Form> (669)
Dihydrochloride

>  <CAS> (669)
866823-63-4

>  <URL> (669)
http://www.selleckchem.com/products/varenicline-dihydrochloride.html

$$$$

csChFnd80/03272413172D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    2.9224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    3.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    4.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232    3.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
M  END
>  <Mol_ID> (670)
694

>  <Formula> (670)
C5H10N2O7P2

>  <MolWeight> (670)
272.089622

>  <Cat> (670)
S1314

>  <Name> (670)
Zoledronic Acid

>  <Synonyms> (670)
Zoledronate, CGP-4244, GP42446A, Zometa, Zomera, Aclasta, Reclast

>  <Target> (670)
Ras

>  <Form> (670)
Free Base

>  <CAS> (670)
118072-93-8

>  <URL> (670)
http://www.selleckchem.com/products/Zoledronic-Acid.html

$$$$

csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8273    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    7.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    5.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    7.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    5.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880    8.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    7.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4856    5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    8.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    5.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    6.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    1.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (671)
695

>  <Formula> (671)
C20H23N

>  <MolWeight> (671)
277.40332

>  <Cat> (671)
S5947

>  <Name> (671)
Amitriptyline

>  <Synonyms> (671)
MK-230, N-750, Ro41575

>  <Target> (671)
Serotonin Transporter

>  <Form> (671)
Free Base

>  <CAS> (671)
50-48-6

>  <URL> (671)
http://www.selleckchem.com/products/amitriptyline.html

$$$$

csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6468    2.8034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623    4.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448    0.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527    2.1248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776    2.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7543    2.7464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0413    2.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2064    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8887    4.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3294    2.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0640    4.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3105    4.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448    2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9594    2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 26  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  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
 10 12  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  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (672)
697

>  <Formula> (672)
C20H22ClN3O3

>  <MolWeight> (672)
387.85998

>  <Cat> (672)
S9607

>  <Name> (672)
A939572

>  <Synonyms> (672)
N/A

>  <Target> (672)
SCD

>  <Form> (672)
Free Base

>  <CAS> (672)
1032229-33-6

>  <URL> (672)
http://www.selleckchem.com/products/a939572.html

$$$$

csChFnd80/03272413172D

 40 45  0  0  0  0  0  0  0  0999 V2000
    7.4067    5.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382    1.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    5.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    7.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    8.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5722    5.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    4.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    3.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819    3.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    4.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412    5.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    6.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734    7.1120    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1812    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    1.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032    5.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   10.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    3.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    9.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    6.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1539    8.2872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1384    0.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377    1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    7.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324    3.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    8.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    8.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571    8.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5534    2.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0158    9.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315    7.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6214    6.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9667    8.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 31  5  2  0  0  0  0
 23 11  1  0  0  0  0
  8 11  2  0  0  0  0
 26  4  1  0  0  0  0
 12 29  1  0  0  0  0
 36 24  2  0  0  0  0
 19  8  1  0  0  0  0
 28 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 33  1  0  0  0  0
  7  8  1  0  0  0  0
 25 22  1  0  0  0  0
 32 10  1  0  0  0  0
  3  7  1  0  0  0  0
  2 14  1  0  0  0  0
  1  6  2  0  0  0  0
 25  5  1  0  0  0  0
  9 14  1  0  0  0  0
 20 30  1  0  0  0  0
 35  4  2  0  0  0  0
 34 27  1  0  0  0  0
 10 24  1  0  0  0  0
 21 32  2  0  0  0  0
 15  3  2  0  0  0  0
 26 23  2  0  0  0  0
 33 31  1  0  0  0  0
  3 26  1  0  0  0  0
 14 30  2  0  0  0  0
 13 23  1  0  0  0  0
 10 20  2  0  0  0  0
 12  6  1  0  0  0  0
  7  9  2  0  0  0  0
 32  9  1  0  0  0  0
  2 17  1  0  0  0  0
  5  4  1  0  0  0  0
 19 18  1  0  0  0  0
 21  1  1  0  0  0  0
 27 16  1  0  0  0  0
  6 24  1  0  0  0  0
 16  1  1  0  0  0  0
 31 15  1  0  0  0  0
 27 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
>  <Mol_ID> (673)
698

>  <Formula> (673)
C30H26O10

>  <MolWeight> (673)
546.52144

>  <Cat> (673)
E0010

>  <Name> (673)
Hypocrellin A

>  <Synonyms> (673)
N/A

>  <Target> (673)
PKC

>  <Form> (673)
Free Base

>  <CAS> (673)
77029-83-5

>  <URL> (673)
http://www.selleckchem.com/products/hypocrellin-a.html

$$$$

csChFnd80/03272413172D

 25 29  0  0  0  0  0  0  0  0999 V2000
    1.9637    4.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6534    6.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662    1.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    6.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    4.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    3.4628    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
    7.9721    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7911    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    4.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    5.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5459    5.1688    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
   10.1840    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9388    5.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7578    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (674)
699

>  <Formula> (674)
C20H13N3O2

>  <MolWeight> (674)
327.33612

>  <Cat> (674)
S0754

>  <Name> (674)
Bisindolylmaleimide IV

>  <Synonyms> (674)
Arcyriarubin A, BIM IV, Compound 5/1a

>  <Target> (674)
CMV

>  <Form> (674)
Free Base

>  <CAS> (674)
119139-23-0

>  <URL> (674)
http://www.selleckchem.com/products/bisindolylmaleimide-iv.html

$$$$

csChFnd80/03272413172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.9313    7.3370    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    5.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    8.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    6.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.9267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    1.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    7.5226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3637    6.3914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5192    7.0878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1846    5.2574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6534    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0655    8.1580    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
   10.3434    7.5863    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
   11.4774    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4873    6.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
 10  3  1  6  0  0  0
 11  4  1  6  0  0  0
 13  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 15  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  2  0  0  0  0
  9 20  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
 12 14  1  1  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  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (675)
700

>  <Formula> (675)
C14H21N5O3S

>  <MolWeight> (675)
339.41324

>  <Cat> (675)
S2971

>  <Name> (675)
SIBA

>  <Synonyms> (675)
5¡ä-Isobutylthio-5¡ä-deoxyadenosine, 5'-Deoxy-5'-isobutylthioadenosine, 5'-Isobutylthioadenosine

>  <Target> (675)
Others

>  <Form> (675)
Free Base

>  <CAS> (675)
35899-54-8

>  <URL> (675)
http://www.selleckchem.com/products/siba.html

$$$$

csChFnd80/03272413172D

 16 19  0  0  0  0  0  0  0  0999 V2000
    9.3311    2.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    2.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874    2.6698    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0214    3.9162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0709    5.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3284    1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8686    3.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    3.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (676)
701

>  <Formula> (676)
C13H13N3

>  <MolWeight> (676)
211.26242

>  <Cat> (676)
S6985

>  <Name> (676)
Varenicline

>  <Synonyms> (676)
Chantix, Champix

>  <Target> (676)
AChR

>  <Form> (676)
Free Base

>  <CAS> (676)
249296-44-4

>  <URL> (676)
http://www.selleckchem.com/products/varenicline.html

$$$$

csChFnd80/03272413172D

 49 53  0  0  0  0  0  0  0  0999 V2000
    9.7947   10.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    4.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    0.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    9.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821   12.6486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    4.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    2.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449   10.5486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9449    9.1486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1573   11.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    8.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   11.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697   10.5486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248   10.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    8.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821   11.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    7.0486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7947    6.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7947   13.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    7.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071   14.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0947   14.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4947   12.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    6.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    2.8486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4319    7.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6444    6.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6444    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
 23  2  1  6  0  0  0
  3 31  2  0  0  0  0
  4 39  2  0  0  0  0
  5 40  2  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
 24  8  1  6  0  0  0
  8 31  1  0  0  0  0
 32  9  1  6  0  0  0
  9 40  1  0  0  0  0
 10 39  1  0  0  0  0
 11 41  2  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  1  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  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
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 39  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 45  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
>  <Mol_ID> (677)
703

>  <Formula> (677)
C38H50N6O5

>  <MolWeight> (677)
670.8408

>  <Cat> (677)
S9625

>  <Name> (677)
Saquinavir (Ro 31-8959)

>  <Synonyms> (677)
N/A

>  <Target> (677)
HIV Protease

>  <Form> (677)
Free Base

>  <CAS> (677)
127779-20-8

>  <URL> (677)
http://www.selleckchem.com/products/saquinavir.html

$$$$

csChFnd80/03272413172D

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.5229    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5229    5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0668    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0668    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903    2.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903    7.3138    0.0000 O   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
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   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
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    6.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156    5.3286    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
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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 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  1  0  0  0  0
 19 24  2  0  0  0  0
 18 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 13 15  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (678)
704

>  <Formula> (678)
C22H22N2O3

>  <MolWeight> (678)
362.42168

>  <Cat> (678)
S9926

>  <Name> (678)
ML-SA1

>  <Synonyms> (678)
Mucolipin synthetic agonist 1

>  <Form> (678)
Free Base

>  <CAS> (678)
332382-54-4

>  <URL> (678)
http://www.selleckchem.com/products/ml-sa1.html

$$$$

csChFnd80/03272413172D

 34 39  0  0  0  0  0  0  0  0999 V2000
    5.8301    8.3676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    9.0639    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7416    3.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    4.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221    2.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    3.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221    3.4069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1580    5.4231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5238    4.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    6.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    6.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7416    2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    7.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    4.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    7.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    5.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    8.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806    5.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    3.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    5.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7217    5.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    6.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0332    6.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 33  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  2  0  0  0  0
  6 23  1  0  0  0  0
  7 29  2  0  0  0  0
  8 10  1  0  0  0  0
 11  8  1  6  0  0  0
 12  8  1  1  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  2  0  0  0  0
 18 22  1  0  0  0  0
 18 26  2  0  0  0  0
 20 25  1  0  0  0  0
 20 28  1  0  0  0  0
 21 27  2  0  0  0  0
 22 30  2  0  0  0  0
 23 29  1  0  0  0  0
 24 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 29  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (679)
705

>  <Formula> (679)
C24H19F2N3O4S

>  <MolWeight> (679)
483.4871664

>  <Cat> (679)
E0110

>  <Name> (679)
Baloxavir

>  <Synonyms> (679)
Baloxavir acid, S-033447

>  <Target> (679)
Antiviral

>  <Form> (679)
Free Base

>  <CAS> (679)
1985605-59-1

>  <URL> (679)
http://www.selleckchem.com/products/baloxavir.html

$$$$

csChFnd80/03272413172D

  2  0  0  0  0  0  0  0  0  0999 V2000
    1.4000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (680)
706

>  <Formula> (680)
ClLi

>  <MolWeight> (680)
42.394

>  <Cat> (680)
E0153

>  <Name> (680)
Lithium Chloride

>  <Synonyms> (680)
LiCl

>  <Target> (680)
Antiviral

>  <Form> (680)
Free Base

>  <CAS> (680)
7447-41-8

>  <URL> (680)
http://www.selleckchem.com/products/lithium-chloride.html

$$$$

csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6372    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.5999    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
    8.4870    1.4000    0.0000 C   0  0  0  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
    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
    3.6372    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    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
    4.8497    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
    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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (681)
707

>  <Formula> (681)
C21H22N2O3

>  <MolWeight> (681)
350.41098

>  <Cat> (681)
S9963

>  <Name> (681)
paquinimod

>  <Synonyms> (681)
ABR 25757

>  <Target> (681)
SARS-CoV

>  <Form> (681)
free base

>  <CAS> (681)
248282-01-1

>  <URL> (681)
http://www.selleckchem.com/products/paquinimod.html

$$$$

csChFnd80/03272413172D

 29 30  0  0  0  0  0  0  0  0999 V2000
    9.5568    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4105    5.3269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852    0.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6321    6.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918    7.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828    9.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    7.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143    9.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   10.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    3.2916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2778    4.5040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2085    3.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    4.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7105    2.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9894    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    0.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1220    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9757    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    1.8993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
 19  2  1  1  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
 21  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 22 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 18 29  1  1  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  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> (682)
708

>  <Formula> (682)
C18H26FN3O6

>  <MolWeight> (682)
399.4139432

>  <Cat> (682)
E0097

>  <Name> (682)
Mericitabine

>  <Synonyms> (682)
RG 7128, R-7128, PSI 6130 diisobutyrate

>  <Target> (682)
DNA/RNA Synthesis

>  <Form> (682)
free base

>  <CAS> (682)
940908-79-2

>  <URL> (682)
http://www.selleckchem.com/products/mericitabine.html

$$$$

csChFnd80/03272413172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 Cl  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
    9.6993    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    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
    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
    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8999    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 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  9  1  0  0  0  0
  2 15  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 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> (683)
709

>  <Formula> (683)
C15H20Cl2N2O

>  <MolWeight> (683)
315.2381

>  <Cat> (683)
E0336

>  <Name> (683)
CBS1117

>  <Synonyms> (683)
N/A

>  <Target> (683)
Others

>  <Form> (683)
free base

>  <CAS> (683)
959245-08-0

>  <URL> (683)
http://www.selleckchem.com/products/cbs1117.html

$$$$

csChFnd80/03272413172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.5584    5.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482    4.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5283    2.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759    1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1859    2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207    6.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    5.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5181    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8704    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.6895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.5568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.4243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.9568    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
  5 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 16  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (684)
710

>  <Formula> (684)
C15H14N4O2

>  <MolWeight> (684)
282.29726

>  <Cat> (684)
S0875

>  <Name> (684)
XP-59

>  <Synonyms> (684)
N/A

>  <Target> (684)
Others

>  <Form> (684)
free base

>  <CAS> (684)
890402-73-0

>  <URL> (684)
http://www.selleckchem.com/products/xp-59.html

$$$$

csChFnd80/03272413172D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0694    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6407    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8549    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6407    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4318    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8513    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6407    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    3.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  6  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 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  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 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (685)
711

>  <Formula> (685)
C21H22O9

>  <MolWeight> (685)
418.39398

>  <Cat> (685)
S0936

>  <Name> (685)
Aloin B

>  <Synonyms> (685)
Isobarbaloin

>  <Target> (685)
Others

>  <Form> (685)
free base

>  <CAS> (685)
28371-16-6

>  <URL> (685)
http://www.selleckchem.com/products/aloin-b.html

$$$$

csChFnd80/03272413172D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4250    0.7000    0.0000 N   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
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    1.4000    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    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4042    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1042    2.6125    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  7  4  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
  6 11  1  0  0  0  0
 14 15  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <Mol_ID> (686)
712

>  <Formula> (686)
C5H4N6O3S

>  <MolWeight> (686)
228.18866

>  <Cat> (686)
S3553

>  <Name> (686)
Riamilovir

>  <Synonyms> (686)
Triazavirin

>  <Target> (686)
Others

>  <Form> (686)
free base

>  <CAS> (686)
123606-06-4

>  <URL> (686)
http://www.selleckchem.com/products/riamilovir.html

$$$$

csChFnd80/03272413172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.4873    7.0001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
    4.8498    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    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
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (687)
713

>  <Formula> (687)
C13H7ClF2INO2

>  <MolWeight> (687)
409.5544564

>  <Cat> (687)
E0404

>  <Name> (687)
Zapnometinib (PD0184264)

>  <Synonyms> (687)
ATR-002

>  <Target> (687)
MEK

>  <Form> (687)
free base

>  <CAS> (687)
303175-44-2

>  <URL> (687)
http://www.selleckchem.com/products/zapnometinib-pd0184264.html

$$$$

csChFnd80/03272413172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   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
    2.4207    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
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   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
    9.6911    3.4951    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
   10.8993    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (688)
714

>  <Formula> (688)
C15H10O7

>  <MolWeight> (688)
302.2357

>  <Cat> (688)
E0459

>  <Name> (688)
Robinetin

>  <Synonyms> (688)
3,3',4',5',7-Pentahydroxyflavone

>  <Target> (688)
Integrase

>  <Form> (688)
free base

>  <CAS> (688)
490-31-3

>  <URL> (688)
http://www.selleckchem.com/products/robinetin.html

$$$$

csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.4869    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2869    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5869    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3123    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (689)
715

>  <Formula> (689)
C16H20FNO3

>  <MolWeight> (689)
293.3333032

>  <Cat> (689)
E0797

>  <Name> (689)
WAY-383487

>  <Form> (689)
free base

>  <CAS> (689)
748146-89-6

>  <URL> (689)
http://www.selleckchem.com/products/way-383487.html

$$$$

csChFnd80/03272413172D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6373    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2123    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
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  2  0  0  0  0
 14 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 11 20  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (690)
717

>  <Formula> (690)
C20H22N4O

>  <MolWeight> (690)
334.41488

>  <Cat> (690)
E0942

>  <Name> (690)
BVDV IN-1

>  <Form> (690)
free base

>  <CAS> (690)
345651-04-9

>  <URL> (690)
http://www.selleckchem.com/products/bvdv-in-1.html

$$$$

csChFnd80/03272413172D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5241    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8241    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2117    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    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
  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  6 10  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (691)
718

>  <Formula> (691)
C17H24ClN3O2

>  <MolWeight> (691)
337.84436

>  <Cat> (691)
E0943

>  <Name> (691)
NBD-556

>  <Form> (691)
free base

>  <CAS> (691)
333353-44-9

>  <URL> (691)
http://www.selleckchem.com/products/nbd-556.html

$$$$

csChFnd80/03272413172D

 44 46  0  0  0  0  0  0  0  0999 V2000
    4.8540    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   11.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   12.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   12.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    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    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    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
    9.7079    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9098    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
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 N   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
   13.3537    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.8024    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
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 16  2  0  0  0  0
 14 24  1  0  0  0  0
 21 25  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 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 23  1  0  0  0  0
 25 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 25  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (692)
719

>  <Formula> (692)
C32H47N5O6S

>  <MolWeight> (692)
629.81048

>  <Cat> (692)
E1014

>  <Name> (692)
Upamostat (WX-671)

>  <Synonyms> (692)
WX-671

>  <Target> (692)
Serine Protease

>  <Form> (692)
free base

>  <CAS> (692)
590368-25-5

>  <URL> (692)
http://www.selleckchem.com/products/upamostat-wx-671.html

$$$$

csChFnd80/03272413172D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4904    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1761    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2165    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  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
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  8 14  2  0  0  0  0
  6 15  1  6  0  0  0
 10 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (693)
720

>  <Formula> (693)
C13H24N2O4

>  <MolWeight> (693)
272.34066

>  <Cat> (693)
E1138

>  <Name> (693)
CQ31

>  <Target> (693)
Others

>  <Form> (693)
free base

>  <URL> (693)
http://www.selleckchem.com/products/cq31.html

$$$$

csChFnd80/03272413172D

 60 60  0  0  0  0  0  0  0  0999 V2000
   23.0360    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0360    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8236    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6111    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6111    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6732    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1863    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6732    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8857    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6111    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8857    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0981    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8857    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9739    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8236    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6111    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3367    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3367    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.9999    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
    9.6993    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.9999    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    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    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
   27.8857    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6732    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6732    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 55  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 21 25  1  6  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 30 32  1  1  0  0  0
 30 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  6  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  1  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  2  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  6  0  0  0
 54 60  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  2  0  0  0  0
 58 60  2  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (694)
721

>  <Formula> (694)
C35H55N9O16

>  <MolWeight> (694)
857.8619

>  <Cat> (694)
P1136

>  <Name> (694)
HIV Peptide T

>  <Synonyms> (694)
Peptide T

>  <Target> (694)
Others

>  <Form> (694)
Diacetate

>  <CAS> (694)
106362-33-8

>  <URL> (694)
http://www.selleckchem.com/products/hiv-peptide-t.html

$$$$

csChFnd80/03272413172D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    2.0985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    3.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    2.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    4.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    5.5992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6989    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    6.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    5.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    7.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 14  8  1  6  0  0  0
  8 15  2  0  0  0  0
 11 13  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
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (695)
722

>  <Formula> (695)
C16H19N3O5

>  <MolWeight> (695)
333.33916

>  <Cat> (695)
P1152

>  <Name> (695)
Oglufanide

>  <Synonyms> (695)
H-Glu-Trp-OH, L-Glutamyl-L-tryptophan

>  <Form> (695)
free base

>  <CAS> (695)
38101-59-6

>  <URL> (695)
http://www.selleckchem.com/products/qglufanide.html

$$$$

csChFnd80/03272413172D

 20 18  0  0  0  0  0  0  0  0999 V2000
   12.1726    4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855    3.4417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3855    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5984    4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8113    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8113    0.6992    0.0000 P   0  0  0  0  0  5  0  0  0  0  0  0
   15.1122    1.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5143    1.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6463    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123    1.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6463    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3253    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6463    1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3253    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   11.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  1  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  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  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (696)
723

>  <Formula> (696)
C8H18N3O8P

>  <MolWeight> (696)
315.217581

>  <Cat> (696)
E0510

>  <Name> (696)
Cidofovir hydrate

>  <Target> (696)
DNA/RNA Synthesis

>  <Form> (696)
Dihydride

>  <CAS> (696)
149394-66-1

>  <URL> (696)
http://www.selleckchem.com/products/cidofovir-hydrate.html

$$$$

csChFnd80/03272413172D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    3.0290    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
  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
  5  7  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (697)
724

>  <Formula> (697)
C5H9N3O2

>  <MolWeight> (697)
143.14386

>  <Cat> (697)
E2830

>  <Name> (697)
Cyclocreatine

>  <Target> (697)
Others

>  <Form> (697)
free base

>  <CAS> (697)
35404-50-3

>  <URL> (697)
http://www.selleckchem.com/products/cyclocreatine.html

$$$$

csChFnd80/03272413172D

 39 45  0  0  0  0  0  0  0  0999 V2000
    4.8352    8.1867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7282    7.5982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    4.4835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365    3.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590    5.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    5.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3761    6.2245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661    6.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    7.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546    7.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3283    8.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6493    6.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0229    6.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968    5.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9440    5.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1179    4.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4915    4.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    6.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2452    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4529    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6375    3.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6199    4.1065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9936    4.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5821    5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0198    3.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9721    5.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2426    4.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5411    3.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  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
  7 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
 11 15  2  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  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
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 39  1  6  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (698)
725

>  <Formula> (698)
C30H34N8

>  <MolWeight> (698)
506.64456

>  <Cat> (698)
S2841

>  <Name> (698)
Bemcentinib (R428)

>  <Synonyms> (698)
BGB324

>  <Target> (698)
Axl

>  <Form> (698)
free base

>  <CAS> (698)
1037624-75-1

>  <URL> (698)
http://www.selleckchem.com/products/r428.html

$$$$

csChFnd80/03272413172D

 39 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.7709   11.0254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6668    9.2597    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   10.1297    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9011    8.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    4.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6816    6.6317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    4.1461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4214    7.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9864    5.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4864    8.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6165    5.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1164    7.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7913    7.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3116    6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7263    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2262    8.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3766    7.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8767    5.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0962    6.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5961    9.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067    7.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068    4.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717    5.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5312    8.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018    5.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    1.4000    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
   21.3359    9.6947    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
    7.8791    0.1876    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
  4 35  1  0  0  0  0
  5 27  1  0  0  0  0
  5 35  1  0  0  0  0
  6 30  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 28  1  0  0  0  0
  8 30  1  0  0  0  0
  9 29  1  0  0  0  0
  9 32  1  0  0  0  0
  9 34  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 36 39  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (699)
726

>  <Formula> (699)
C29H28ClF3N4O2

>  <MolWeight> (699)
557.0064296

>  <Cat> (699)
S7739

>  <Name> (699)
Telacebec (Q203)

>  <Synonyms> (699)
IAP6

>  <Target> (699)
Bacterial

>  <Form> (699)
Free base

>  <CAS> (699)
1334719-95-7

>  <URL> (699)
http://www.selleckchem.com/products/telacebec-q203.html

$$$$

csChFnd80/03272413172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.3668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2819    2.5439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7145    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1145    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.5439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    2.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9396    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1044    0.2225    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
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  2  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 11 22  2  0  0  0  0
 17 16  1  1  0  0  0
 18 23  1  1  0  0  0
 23 24  1  0  0  0  0
 19 25  1  1  0  0  0
 20 26  2  0  0  0  0
M  END
>  <Mol_ID> (700)
728

>  <Formula> (700)
C18H20FN3O4

>  <MolWeight> (700)
361.3675032

>  <Cat> (700)
S8531

>  <Name> (700)
Zimlovisertib (PF-06650833)

>  <Synonyms> (700)
N/A

>  <Target> (700)
IRAK

>  <Form> (700)
Free base

>  <CAS> (700)
1817626-54-2

>  <URL> (700)
http://www.selleckchem.com/products/pf-06650833.html

$$$$

csChFnd80/03272413172D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8479    2.8019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    0.0062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7798    2.1090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7799    4.9128    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    1.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5476    4.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7131    4.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    3.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9229    2.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.8019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2120    3.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7131    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3515    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5679    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3518    4.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5679    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 26  1  0  0  0  0
  7 20  2  0  0  0  0
 10  8  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (701)
729

>  <Formula> (701)
C17H17F3N2O3S

>  <MolWeight> (701)
386.3886896

>  <Cat> (701)
S0038

>  <Name> (701)
AB-423

>  <Synonyms> (701)
N/A

>  <Target> (701)
HBV

>  <Form> (701)
Free base

>  <CAS> (701)
1572510-80-5

>  <URL> (701)
http://www.selleckchem.com/products/ab-423.html

$$$$

csChFnd80/03272413172D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.6247    8.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    7.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.5785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    7.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602    5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    3.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    5.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8827    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2522    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9522    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0154    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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
 11 18  2  0  0  0  0
 11 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 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
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 27  2  0  0  0  0
M  END
>  <Mol_ID> (702)
730

>  <Formula> (702)
C24H27N3O7S

>  <MolWeight> (702)
501.55208

>  <Cat> (702)
S0099

>  <Name> (702)
Asapiprant

>  <Synonyms> (702)
S-555739

>  <Target> (702)
Prostaglandin Recept

>  <Form> (702)
Free base

>  <CAS> (702)
932372-01-5

>  <URL> (702)
http://www.selleckchem.com/products/asapiprant.html

$$$$

csChFnd80/03272413172D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0623    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6375    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6375    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  1  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    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    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
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    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
  1  6  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 14 22  2  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  1  0  0  0  0
 10 23  1  1  0  0  0
 11 25  1  1  0  0  0
  1 10  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  3 26  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
  2 33  1  6  0  0  0
M  END
>  <Mol_ID> (703)
731

>  <Formula> (703)
C21H36N4O8

>  <MolWeight> (703)
472.53254

>  <Cat> (703)
S0861

>  <Name> (703)
Laninamivir Octanoate

>  <Synonyms> (703)
CS-8958, R-118958, Inavir, LANI

>  <Target> (703)
Neuraminidase

>  <Form> (703)
Free base

>  <CAS> (703)
203120-46-1

>  <URL> (703)
http://www.selleckchem.com/products/laninamivir-octanoate.html

$$$$

csChFnd80/03272413172D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.2750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995   10.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5199   11.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5199   12.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741    5.2626    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6741    7.6874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6824    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8949    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1073    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3197    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5322    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7446    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8949    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3197    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5322    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
  3  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 10  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 27 28  1  0  0  0  0
 25 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 25  1  0  0  0  0
 31 34  1  0  0  0  0
  5 38  1  0  0  0  0
 27 26  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 45  2  0  0  0  0
 42 46  1  0  0  0  0
 43 47  2  0  0  0  0
M  END
>  <Mol_ID> (704)
732

>  <Formula> (704)
C32H44F3N5O7

>  <MolWeight> (704)
667.7162696

>  <Cat> (704)
S2004

>  <Name> (704)
Vicriviroc Malate

>  <Synonyms> (704)
SCH 417690 (SCH-D) Malate

>  <Target> (704)
CCR

>  <Form> (704)
Malate

>  <CAS> (704)
541503-81-5

>  <URL> (704)
http://www.selleckchem.com/products/Vicriviroc-Malate.html

$$$$

csChFnd80/03272413172D

 52 57  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    8.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    9.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544   10.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229   11.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   12.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271   13.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944   14.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   15.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   14.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209   12.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7692    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1941    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9816    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4065    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6189    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8314    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8314   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6189   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4065   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0438   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2562   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4687   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6811   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8936   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1060   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3184   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5309   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7433   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9557   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1682   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2562    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7433   12.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 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
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 34  1  6  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
 37 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
 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
 41 51  2  0  0  0  0
 48 52  2  0  0  0  0
 22 26  1  6  0  0  0
 20 19  1  6  0  0  0
M  END
>  <Mol_ID> (705)
733

>  <Formula> (705)
C41H43N3O7S

>  <MolWeight> (705)
721.86102

>  <Cat> (705)
S2239

>  <Name> (705)
Tubacin

>  <Synonyms> (705)
N/A

>  <Target> (705)
HDAC

>  <Form> (705)
Free base

>  <CAS> (705)
537049-40-4

>  <URL> (705)
http://www.selleckchem.com/products/Tubacin.html

$$$$

csChFnd80/03272413172D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.1544    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.5899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0041    7.2899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    8.6899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    9.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8229    9.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    6.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    7.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    9.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917   10.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3665   10.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7041    6.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0356    5.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.0899    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
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
  8 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
 10 17  1  6  0  0  0
  9 18  1  6  0  0  0
  8 19  1  1  0  0  0
 14 20  2  0  0  0  0
  7 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
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (706)
734

>  <Formula> (706)
C22H22O8

>  <MolWeight> (706)
414.40528

>  <Cat> (706)
S2345

>  <Name> (706)
Podophyllotoxin (Podofilox)

>  <Synonyms> (706)
Condylox

>  <Target> (706)
5-alpha Reductase

>  <Form> (706)
Free base

>  <CAS> (706)
518-28-5

>  <URL> (706)
http://www.selleckchem.com/products/Podophyllotoxin(Podofilox).html

$$$$

csChFnd80/03272413172D

 37 41  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    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
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.1976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 F   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
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8737    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5737    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9737    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6737    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9737    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5737    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8761    3.8231    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (707)
735

>  <Formula> (707)
C25H14F7N5

>  <MolWeight> (707)
517.4009824

>  <Cat> (707)
S3395

>  <Name> (707)
Tegobuvir

>  <Synonyms> (707)
TGV, GS 333126, GS-9190

>  <Target> (707)
HCV Protease

>  <Form> (707)
Free base

>  <CAS> (707)
1000787-75-6

>  <URL> (707)
http://www.selleckchem.com/products/tegobuvir.html

$$$$

csChFnd80/03272413172D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    4.8999    0.0000 F   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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8999    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    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.8000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 24  1  0  0  0  0
  8 23  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (708)
736

>  <Formula> (708)
C18H16F4N2O4S

>  <MolWeight> (708)
432.3892528

>  <Cat> (708)
S6757

>  <Name> (708)
NVR 3-778

>  <Synonyms> (708)
N/A

>  <Target> (708)
Others

>  <Form> (708)
Free base

>  <CAS> (708)
1445790-55-5

>  <URL> (708)
http://www.selleckchem.com/products/nvr-3-778.html

$$$$

csChFnd80/03272413172D

 34 36  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    2.9876    0.0000 O   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
    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
    9.6995    1.4000    0.0000 N   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
   10.9119    2.1000    0.0000 C   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
   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
   12.1244    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
   14.5492    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6741    2.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3264    1.0377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    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
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
>  <Mol_ID> (709)
737

>  <Formula> (709)
C23H18Cl2F3NO4S

>  <MolWeight> (709)
532.3595296

>  <Cat> (709)
S6767

>  <Name> (709)
GSK805

>  <Synonyms> (709)
JNJ 56914845, GSK-2336805

>  <Target> (709)
Others

>  <Form> (709)
Free base

>  <CAS> (709)
1426802-50-7

>  <URL> (709)
http://www.selleckchem.com/products/gsk805.html

$$$$

csChFnd80/03272413172D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.5668    8.6747    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.1960    6.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    8.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    8.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    8.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   10.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    7.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5503    8.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    5.0373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    2.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8669    7.4623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1669    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2974    8.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    6.2499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3379    9.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2592    7.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    2.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    7.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    7.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8669    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8669    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5 26  1  0  0  0  0
  6 29  2  0  0  0  0
  7 34  1  0  0  0  0
  7 38  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 18 12  1  6  0  0  0
 12 24  1  0  0  0  0
 21 13  1  6  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  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
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (710)
738

>  <Formula> (710)
C24H33N4O9P

>  <MolWeight> (710)
552.513981

>  <Cat> (710)
S9858

>  <Name> (710)
Lufotrelvir (PF-07304814)

>  <Synonyms> (710)
N/A

>  <Target> (710)
SARS-CoV

>  <Form> (710)
Free base

>  <CAS> (710)
2468015-78-1

>  <URL> (710)
http://www.selleckchem.com/products/lufotrelvir-pf-07304814.html

$$$$

csChFnd80/03272413172D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0621    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8999    0.0000 O   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
    1.2124    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
   12.1242    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    0.7000    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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   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
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 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> (711)
741

>  <Formula> (711)
C20H20O8

>  <MolWeight> (711)
388.368

>  <Cat> (711)
E0250

>  <Name> (711)
Artemitin

>  <Synonyms> (711)
N/A

>  <Target> (711)
Others

>  <Form> (711)
Free base

>  <CAS> (711)
479-90-3

>  <URL> (711)
http://www.selleckchem.com/products/artemitin.html

$$$$

csChFnd80/03272413172D

 46 47  0  0  0  0  0  0  0  0999 V2000
    9.8049    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8049    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6809    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    6.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6810    6.9187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8266    5.5272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    8.2313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0912    6.9187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0655    8.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346    9.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    5.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5465    8.2313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6371    8.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655   10.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7603    8.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   10.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    8.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   11.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9713    8.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   11.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    8.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1824    8.9278    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.4282   12.4313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   10.3278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4073    8.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1824   10.6358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3969    9.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   13.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4073    6.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3969   11.3393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6184    6.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1929    6.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6079   10.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3969   12.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6184    4.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1929    4.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8224   11.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6079    9.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4073    4.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0333   10.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2443   11.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0333    9.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    1.0619    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  1  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 14 17  1  6  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  2  0  0  0  0
 38 42  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
A   46
1/2
M  END
>  <Mol_ID> (712)
742

>  <Formula> (712)
C24H35FN7O11PRS

>  <MolWeight> (712)
679.6121642

>  <Cat> (712)
E1013

>  <Name> (712)
Bemnifosbuvir Hemisulfate (AT-527)

>  <Synonyms> (712)
RG-6422, RO 7496998

>  <Target> (712)
SARS-CoV

>  <Form> (712)
Hemisulfate

>  <CAS> (712)
2241337-84-6

>  <URL> (712)
http://www.selleckchem.com/products/bemnifosbuvir-hemisulfate-at-527.html

$$$$

csChFnd80/03272413172D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.3404    2.8758    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8674    1.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3542    4.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2432    8.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5585    2.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202    4.0047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744    3.5069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1529    3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    4.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    2.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    5.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3574    5.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    7.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7746    6.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8260    7.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2357    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1765    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6631    3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    9.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5447    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0314    3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9721    2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  5 25  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  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
 15 20  1  0  0  0  0
 17 21  2  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 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (713)
743

>  <Formula> (713)
C25H20Cl2N2O3

>  <MolWeight> (713)
467.3439

>  <Cat> (713)
E1078

>  <Name> (713)
Emvododstat (PTC299)

>  <Target> (713)
VEGFR

>  <Form> (713)
Free base

>  <CAS> (713)
1256565-36-2

>  <URL> (713)
http://www.selleckchem.com/products/emvododstat-ptc299.html

$$$$

csChFnd80/03272413172D

 47 48  0  0  0  0  0  0  0  0999 V2000
    9.6702    5.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    3.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    9.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    8.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    8.1703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    1.1704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    3.9703    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    1.1704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8617    6.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    6.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    5.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    7.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    6.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    8.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    7.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    6.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0950    5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    7.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074    6.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0950    8.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074    7.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6388    5.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6388    7.9029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    6.7703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    7.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    6.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    8.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    5.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    6.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1338    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3462    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5587    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7711    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9836    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1960    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3462    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1671    2.8000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   21.5838    1.9833    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 26  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  2  0  0  0  0
 42 45  2  0  0  0  0
A   46
.
A   47
(E)
M  END
>  <Mol_ID> (714)
746

>  <Formula> (714)
C26H21ClF3N9O6R2

>  <MolWeight> (714)
647.9498496

>  <Cat> (714)
E1131

>  <Name> (714)
S-217622

>  <Synonyms> (714)
Ensitrelvir fumarate

>  <Target> (714)
SARS-CoV

>  <Form> (714)
Fumarate

>  <CAS> (714)
2757470-18-9

>  <URL> (714)
http://www.selleckchem.com/products/s-217622.html

$$$$

csChFnd80/03272413172D

 38 39  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    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
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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
    9.6995    4.2000    0.0000 N   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
   10.9119    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6741    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0406    5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2774    7.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9080    7.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8676    8.6291    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
  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
 13 15  2  0  0  0  0
 16 14  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 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 18  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 24 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
 37 38  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (715)
747

>  <Formula> (715)
C22H29F3N3NaO8S

>  <MolWeight> (715)
575.5309396

>  <Cat> (715)
E1174

>  <Name> (715)
NK01-63

>  <Synonyms> (715)
Coronastat

>  <Target> (715)
SARS-CoV

>  <Form> (715)
Free base

>  <URL> (715)
http://www.selleckchem.com/products/nk01-63.html

$$$$

csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1963    3.5646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7963    3.5646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3636    2.2332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4963    1.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9762    4.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    4.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.8020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    0.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824    1.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061    4.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7356    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  1  0  0  0
  1  7  1  1  0  0  0
  3  8  1  6  0  0  0
  5  9  1  6  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  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <Mol_ID> (716)
748

>  <Formula> (716)
C9H13N3O6

>  <MolWeight> (716)
259.21602

>  <Cat> (716)
S0833

>  <Name> (716)
EIDD-1931

>  <Synonyms> (716)
Beta-d-N4-hydroxycytidine, ¦Â-d-N4-hydroxycytidine, NHC

>  <Target> (716)
SARS-CoV

>  <Form> (716)
Free base

>  <CAS> (716)
3258-02-4

>  <URL> (716)
http://www.selleckchem.com/products/eidd-1931.html

$$$$
(3bS,4aR)-N-[(1S)-1-[3-[4-Chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoro...
csChFnd80/03272413172D

 66 72  0  0  1  0  0  0  0  0999 V2000
    4.7970   13.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   13.4660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581   14.8364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287   13.1439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342    6.6686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342    9.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742    6.6686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5442    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942    7.4810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    7.6964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742   12.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042   13.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342   14.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5678   15.4407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642   16.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005   13.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9017   16.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7978   16.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3379   14.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    2.6675    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1045    9.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2491   10.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2185   11.4943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3935   11.3803    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2795    9.2055    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8151    4.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2798    5.1004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7444    5.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7557    3.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8038    6.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1643    2.6675    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3024   11.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   11.1642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6226    9.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   11.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    9.7574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2392   11.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    9.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    8.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   10.7429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0842    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742    9.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8543    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0842   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8543    6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3943    6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0842    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1643    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4247    7.8130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8543    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6707    5.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3943    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8317    7.1867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   12.7043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7270    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 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 44  1  0  0  0  0
 10 50  1  0  0  0  0
 11 42  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  3  0  0  0  0
 13 48  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 60  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
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 34 63  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 65  1  1  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  2  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 39 66  1  1  0  0  0
 41 43  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 56  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  2  0  0  0  0
 48 49  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 54  2  0  0  0  0
 53 55  2  0  0  0  0
 54 55  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 61  2  0  0  0  0
 59 62  1  0  0  0  0
 59 63  2  0  0  0  0
 60 64  1  0  0  0  0
 61 63  1  0  0  0  0
 62 64  2  0  0  0  0
M  END
>  <Mol_ID> (717)
1369

>  <Formula> (717)
C39H32ClF10N7O5S2

>  <MolWeight> (717)
968.282312

>  <Cat> (717)
S9633

>  <Name> (717)
GS-6207

>  <Synonyms> (717)
Lenacapavir

>  <Target> (717)
HIV Protease

>  <Form> (717)
Free base

>  <CAS> (717)
2189684-44-2

>  <URL> (717)
https://www.selleckchem.com/products/gs-6207.html

$$$$
Oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide, N-[(2,4-difluorophenyl)met...
csChFnd80/03272413172D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.3172    6.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    8.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194    7.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857   10.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184   10.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205   10.1374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9880    5.5173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    5.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    3.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    3.2072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6520    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    3.9773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    1.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    2.9468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1328    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9869    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9869    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6542    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6542    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    2.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  6 24  1  0  0  0  0
  7 20  2  0  0  0  0
  9 25  1  0  0  0  0
 10 29  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
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  6  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22  8  1  6  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (718)
1389

>  <Formula> (718)
C19H17F2N3NaO5

>  <MolWeight> (718)
428.3419564

>  <Cat> (718)
E4468

>  <Name> (718)
Cabotegravir Sodium

>  <Synonyms> (718)
GSK-1265744 sodium

>  <Target> (718)
Integrase

>  <Form> (718)
Sodium

>  <CAS> (718)
1051375-13-3

>  <URL> (718)
https://www.selleckchem.com/products/cabotegravir-sodium.html

$$$$
Saquinavir mesylate
csChFnd80/03272413172D

 56 59  0  0  0  0  0  0  0  0999 V2000
    6.6684   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0021   10.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3358   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    9.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6694   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   10.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   14.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   15.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   12.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   13.8600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   14.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0021   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   16.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   16.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6684   16.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3358   16.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   18.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   18.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   19.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   15.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   17.7100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.5400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5426    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 17  1  6  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  1  0  0  0
 29 31  1  0  0  0  0
 29 51  1  1  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 44 45  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  2  0  0  0  0
 48 49  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 52 55  2  0  0  0  0
 52 56  1  0  0  0  0
M  END
>  <Mol_ID> (719)
1391

>  <Formula> (719)
C39H54N6O8S

>  <MolWeight> (719)
766.94646

>  <Cat> (719)
E4466

>  <Name> (719)
Saquinavir Mesylate

>  <Synonyms> (719)
Ro 31-8959/003

>  <Target> (719)
HIV Protease

>  <Form> (719)
Mesylate 

>  <CAS> (719)
149845-06-7

>  <URL> (719)
https://www.selleckchem.com/products/saquinavir-mesylate.html

$$$$
Benzenemethanamine, N-methyl-2-(1-naphthalenylthio)-, hydrochloride (1:1)
csChFnd80/03272413172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.6201    5.5411    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    5.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    8.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    8.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    9.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    9.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (720)
1443

>  <Formula> (720)
C18H18ClNS

>  <MolWeight> (720)
315.86022

>  <Cat> (720)
E2982

>  <Name> (720)
IFN alpha-IFNAR-IN-1 hydrochloride

>  <Target> (720)
IFN

>  <Form> (720)
Hydrochloride

>  <CAS> (720)
2070014-98-9

>  <URL> (720)
https://www.selleckchem.com/products/ifn-alpha-ifnar-in-1-hydrochloride.html

$$$$
Fialuridine
csChFnd80/03272413172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.3514    0.6966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3038    2.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301    4.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2587    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.2587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4958    1.7271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7417    3.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022    1.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7722    2.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0012    4.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  2  0  0  0  0
  4  5  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  6  0  0  0
  9  1  1  6  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11  3  1  1  0  0  0
 11 12  1  0  0  0  0
 12  4  1  6  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  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (721)
1496

>  <Formula> (721)
C9H10FIN2O5

>  <MolWeight> (721)
372.0889732

>  <Cat> (721)
E1709

>  <Name> (721)
Fialuridine

>  <Synonyms> (721)
FIAU; DRG-0098; NSC 678514

>  <Target> (721)
CMV

>  <Form> (721)
Free base

>  <CAS> (721)
69123-98-4

>  <URL> (721)
https://www.selleckchem.com/products/fialuridine.html

$$$$
2-[[5-[(2-Methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]acetamide
csChFnd80/03272413172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.3900    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    5.6762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9526    5.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1985    5.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0376    7.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    5.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    2.7551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000    3.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    6.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    7.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    7.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139    9.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771    8.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4077    9.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6673    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 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  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
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  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
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (722)
1547

>  <Formula> (722)
C18H18N4O2S

>  <MolWeight> (722)
354.42612

>  <Cat> (722)
E1436

>  <Name> (722)
A2ti-2

>  <Target> (722)
Anti-infection

>  <Form> (722)
free base

>  <CAS> (722)
482646-13-9

>  <URL> (722)
https://www.selleckchem.com/products/a2ti-2.html

$$$$
2-[[4-(2-Ethylphenyl)-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl]thio]...
csChFnd80/03272413172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.3900    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    5.6762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9526    5.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1985    5.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0376    7.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8962    7.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9267    8.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    5.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    2.7551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000    3.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    6.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    7.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    7.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139    9.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771    8.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4077    9.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  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
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (723)
1554

>  <Formula> (723)
C20H22N4O2S

>  <MolWeight> (723)
382.47928

>  <Cat> (723)
E1421

>  <Name> (723)
A2ti-1

>  <Target> (723)
Anti-infection

>  <Form> (723)
free base

>  <CAS> (723)
570390-00-0

>  <URL> (723)
https://www.selleckchem.com/products/a2ti-1.html

$$$$
3-[[5-Chloro-1-[3-(methylsulfonyl)propyl]-1H-indol-2-yl]methyl]-1,3-dihydro-1...
csChFnd80/03272413172D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.7074    6.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    3.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    4.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264    6.0254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    3.0127    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0393    7.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793    7.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    8.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8893    8.5932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4293    8.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8893   10.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8893    7.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8563    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0566    7.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    6.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    6.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566    9.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    5.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    7.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    9.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    9.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7378    5.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693    5.9259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4176    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8958    4.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3603    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714    1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6805    2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5361    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3 21  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
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 33  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
 17 20  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 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (724)
1557

>  <Formula> (724)
C21H20ClF3N4O3S

>  <MolWeight> (724)
500.9217096

>  <Cat> (724)
E1398

>  <Name> (724)
Rilematovir

>  <Synonyms> (724)
JNJ-678, JNJ-53718678

>  <Target> (724)
RSV

>  <Form> (724)
free base

>  <CAS> (724)
1383450-81-4

>  <URL> (724)
https://www.selleckchem.com/products/rilematovir.html

$$$$
(5S,5â²S)-5,5â²-[(2,2â²-Dichloro[1,1â²-biphenyl]-3,3â²-diyl)bis[(3-methoxy-5
csChFnd80/03272413172D

 48 53  0  0  1  0  0  0  0  0999 V2000
   12.4986    6.6684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8886    5.3347    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8786    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5086   10.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7386   12.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0486    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8186    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3586    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3873    3.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8086    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2686    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5786    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4986    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8086    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2686    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5786    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1186    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8086    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8886    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5786    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1186    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9586    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886    2.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4286    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1986    9.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1986    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7386    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7386    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5086    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586    6.6684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7271    6.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    8.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    8.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1286    5.3347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.6602    5.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5023    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9803    3.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6467    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 13 42  2  0  0  0  0
 14 47  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 39  9  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  1  0  0  0  0
 44 12  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (725)
1568

>  <Formula> (725)
C34H36Cl2N8O4

>  <MolWeight> (725)
691.60684

>  <Cat> (725)
E1322

>  <Name> (725)
GS-4224

>  <Synonyms> (725)
Evixapodlin, PD-1/PD-L1-IN 7

>  <Target> (725)
PD-1/PD-L1

>  <Form> (725)
free base

>  <CAS> (725)
2374856-75-2

>  <URL> (725)
https://www.selleckchem.com/products/gs-4224.html

$$$$
