ABT-888(Veliparib).cdx
csChFnd80/08072617182D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7973    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410    2.6431    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  2  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  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 11  1  1  0  0  0
M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C13H16N4O

>  <MolWeight> (1)
244.29234

>  <Cat> (1)
S1004

>  <Name> (1)
Veliparib (ABT-888)

>  <Synonyms> (1)
NSC 737664

>  <Target> (1)
Apoptosis related,Autophagy,PARP

>  <Form> (1)
free base

>  <CAS> (1)
912444-00-9

>  <URL> (1)
http://selleckchem.com/products/ABT-888.html

$$$$
untitled.cdx
csChFnd80/08072617182D

 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> (2)
2

>  <Formula> (2)
C21H23N3O2

>  <MolWeight> (2)
349.42622

>  <Cat> (2)
S1030

>  <Name> (2)
Panobinostat (LBH589)

>  <Synonyms> (2)
NVP-LBH589

>  <Target> (2)
Apoptosis related,Autophagy,HDAC,HIV Protease

>  <Form> (2)
Free Base

>  <CAS> (2)
404950-80-7

>  <URL> (2)
http://selleckchem.com/products/LBH-589.html

$$$$
untitled.cdx
csChFnd80/08072617182D

 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> (3)
3

>  <Formula> (3)
C28H22F3N7O

>  <MolWeight> (3)
529.5157896

>  <Cat> (3)
S1033

>  <Name> (3)
Nilotinib (AMN-107)

>  <Synonyms> (3)
AMN-107

>  <Target> (3)
AMPK,Autophagy,Bcr-Abl

>  <Form> (3)
free base

>  <CAS> (3)
641571-10-0

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

$$$$
AR-42.cdx
csChFnd80/08072617182D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    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
   10.8909    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 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  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C18H20N2O3

>  <MolWeight> (4)
312.363

>  <Cat> (4)
S2244

>  <Name> (4)
AR-42

>  <Synonyms> (4)
HDAC-42

>  <Target> (4)
HDAC

>  <Form> (4)
free base

>  <CAS> (4)
935881-37-1

>  <URL> (4)
http://selleckchem.com/products/AR-42-HDAC-42.html

$$$$
vorinostat.cdx
csChFnd80/08072617182D

 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> (5)
5

>  <Formula> (5)
C14H20N2O3

>  <MolWeight> (5)
264.3202

>  <Cat> (5)
S1047

>  <Name> (5)
Vorinostat (SAHA)

>  <Synonyms> (5)
SAHA,MK0683, Suberoylanilide hydroxamic acid, Zolinza

>  <Target> (5)
Autophagy,HDAC,HPV

>  <Form> (5)
free base

>  <CAS> (5)
149647-78-9

>  <URL> (5)
http://selleckchem.com/products/Vorinostat-saha.html

$$$$
untitled.cdx
csChFnd80/08072617182D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.9377    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5750    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    6.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    5.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    6.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6272    2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9895    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8149    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
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  9  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 18 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 30  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C23H28N8OS

>  <MolWeight> (6)
464.58642

>  <Cat> (6)
S1048

>  <Name> (6)
Tozasertib

>  <Synonyms> (6)
VX-680, MK-0457

>  <Target> (6)
Aurora Kinase,Autophagy,Bcr-Abl,FLT3

>  <Form> (6)
free base

>  <CAS> (6)
639089-54-6

>  <URL> (6)
http://selleckchem.com/products/VX-680(MK-0457).html

$$$$
untitled.cdx
csChFnd80/08072617182D

 28 30  0  0  0  0  0  0  0  0999 V2000
    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
   13.3073    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 O   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
    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 N   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
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C21H20N4O3

>  <MolWeight> (7)
376.4085

>  <Cat> (7)
S1053

>  <Name> (7)
Entinostat (MS-275)

>  <Synonyms> (7)
SNDX-275

>  <Target> (7)
Apoptosis related,Autophagy,HDAC

>  <Form> (7)
free base

>  <CAS> (7)
209783-80-2

>  <URL> (7)
http://selleckchem.com/products/MS-275.html

$$$$
untitled.cdx
csChFnd80/08072617182D

 39 45  0  0  0  0  0  0  0  0999 V2000
    1.3136    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    6.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    9.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    7.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    8.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    9.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011   10.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326   11.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326   12.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011   13.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   11.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   11.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   13.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   12.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   11.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   10.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   14.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   15.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   14.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   13.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700   14.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613   10.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    3.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8705    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7975    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1621    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4683    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0989    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  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 15  2  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 13 24  2  0  0  0  0
 11 25  2  0  0  0  0
 18 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 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
M  END
>  <Mol_ID> (8)
8

>  <Formula> (8)
C32H29N5O2

>  <MolWeight> (8)
515.60496

>  <Cat> (8)
S1055

>  <Name> (8)
Enzastaurin (LY317615)

>  <Synonyms> (8)
N/A

>  <Target> (8)
PKC

>  <Form> (8)
free base

>  <CAS> (8)
170364-57-5

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

$$$$
AZD2281.cdx
csChFnd80/08072617182D

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.8867    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.6076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 20  1  0  0  0  0
 25 28  1  0  0  0  0
 28 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
 32 30  1  0  0  0  0
M  END
>  <Mol_ID> (9)
9

>  <Formula> (9)
C24H23FN4O3

>  <MolWeight> (9)
434.4628232

>  <Cat> (9)
S1060

>  <Name> (9)
Olaparib (AZD2281)

>  <Synonyms> (9)
Ku-0059436

>  <Target> (9)
Autophagy,Mitophagy,PARP

>  <Form> (9)
free base

>  <CAS> (9)
763113-22-0

>  <URL> (9)
http://selleckchem.com/products/AZD2281(Olaparib).html

$$$$
untitled.cdx
csChFnd80/08072617182D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 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
    4.8413    2.7976    0.0000 S   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
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    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
   12.0991    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  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
 13 15  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
  7 21  2  0  0  0  0
  7 22  2  0  0  0  0
M  END
>  <Mol_ID> (10)
10

>  <Formula> (10)
C15H14N2O4S

>  <MolWeight> (10)
318.34766

>  <Cat> (10)
S1085

>  <Name> (10)
Belinostat (PXD101)

>  <Synonyms> (10)
PXD101,NSC726630, PX-105684

>  <Target> (10)
Autophagy,HDAC

>  <Form> (10)
free base

>  <CAS> (10)
866323-14-0

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

$$$$
BSI-201.cdx
csChFnd80/08072617182D

 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> (11)
11

>  <Formula> (11)
C7H5IN2O3

>  <MolWeight> (11)
292.03067

>  <Cat> (11)
S1087

>  <Name> (11)
Iniparib (BSI-201)

>  <Synonyms> (11)
NSC-746045, IND-71677

>  <Target> (11)
PARP

>  <Form> (11)
free base

>  <CAS> (11)
160003-66-7

>  <URL> (11)
http://selleckchem.com/products/BSI-201.html

$$$$
untitled.cdx
csChFnd80/08072617182D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    6.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    3.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1598    2.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9574    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574    6.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    6.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1574    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9550    7.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574    8.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3501    7.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0477    8.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
  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
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (12)
12

>  <Formula> (12)
C21H23N3O5

>  <MolWeight> (12)
397.42442

>  <Cat> (12)
S1090

>  <Name> (12)
Abexinostat (PCI-24781)

>  <Synonyms> (12)
CRA-024781

>  <Target> (12)
HDAC

>  <Form> (12)
free base

>  <CAS> (12)
783355-60-2

>  <URL> (12)
http://selleckchem.com/products/PCI-24781.html

$$$$
LAQ824.cdx
csChFnd80/08072617182D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0411    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    7.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    7.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    7.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9581    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3907    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7907    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2233    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7275    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0969    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5295    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5927    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  8 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 14 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 14  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
M  END
>  <Mol_ID> (13)
13

>  <Formula> (13)
C22H25N3O3

>  <MolWeight> (13)
379.4522

>  <Cat> (13)
S1095

>  <Name> (13)
Dacinostat (LAQ824)

>  <Synonyms> (13)
NVP-LAQ824

>  <Target> (13)
HDAC,p21

>  <Form> (13)
free base

>  <CAS> (13)
404951-53-7

>  <URL> (13)
http://selleckchem.com/products/LAQ824(NVP-LAQ824).html

$$$$

csChFnd80/08072617182D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.5109   -8.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191   -8.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -8.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1384   -8.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329  -10.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393  -10.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7301  -10.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411  -10.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493  -10.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575  -10.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -6.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   -7.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319   -8.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   -5.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -5.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -6.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -7.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459   -5.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459   -4.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -3.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -6.4255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4773   -6.9060    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.1250   -7.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1150   -5.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8296   -6.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8397   -8.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
  1  2  1  0  0  0  0
  1 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  1  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 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 15  1  0  0  0  0
 22 23  2  0  0  0  0
 17 24  1  0  0  0  0
 25 26  2  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
M  END
>  <Mol_ID> (14)
14

>  <Formula> (14)
C19H21FN3O5P

>  <MolWeight> (14)
421.3593042

>  <Cat> (14)
S1098

>  <Name> (14)
Rucaparib (AG-014699) phosphate

>  <Synonyms> (14)
PF-01367338

>  <Target> (14)
PARP

>  <Form> (14)
Phosphate

>  <CAS> (14)
459868-92-9

>  <URL> (14)
http://selleckchem.com/products/AG-014699.html

$$$$
1.cdx
csChFnd80/08072617182D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    5.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    7.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    3.2661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    2.1888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448    7.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321    9.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    9.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    8.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   10.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   11.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1699   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   12.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094   14.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445   14.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   13.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584   15.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2472   16.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0185   14.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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 11  2  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 10 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
 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
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C25H15ClF2N4O2

>  <MolWeight> (15)
476.8620064

>  <Cat> (15)
S1100

>  <Name> (15)
MLN8054

>  <Synonyms> (15)
N/A

>  <Target> (15)
Aurora Kinase

>  <Form> (15)
free base

>  <CAS> (15)
869363-13-3

>  <URL> (15)
http://selleckchem.com/products/MLN8054.html

$$$$
zm447439.cdx
csChFnd80/08072617182D

 38 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    8.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830    6.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0781    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806    9.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806   10.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    0.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5733    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3733    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 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 15  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C29H31N5O4

>  <MolWeight> (16)
513.58754

>  <Cat> (16)
S1103

>  <Name> (16)
ZM 447439

>  <Synonyms> (16)
N/A

>  <Target> (16)
Aurora Kinase

>  <Form> (16)
free base

>  <CAS> (16)
331771-20-1

>  <URL> (16)
http://selleckchem.com/products/ZM-447439.html

$$$$
untitled.cdx
csChFnd80/08072617182D

 35 39  0  0  0  0  0  0  0  0999 V2000
   15.2285    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2285    5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4410    5.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6534    5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6534    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4410    8.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0203    8.0839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8121    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0203    9.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8121   10.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6039    8.0839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8121    5.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4575    9.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881    9.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3881    8.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3249    7.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513   10.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724   10.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187    8.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9819    7.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    6.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5988    6.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352    5.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    6.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263    4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    2.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    1.4377    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C26H30N6O3

>  <MolWeight> (17)
474.5548

>  <Cat> (17)
S1107

>  <Name> (17)
Danusertib (PHA-739358)

>  <Synonyms> (17)
N/A

>  <Target> (17)
Apoptosis related,Aurora Kinase,Autophagy,Bcr-Abl,c-RET,FGFR,Trk receptor

>  <Form> (17)
free base

>  <CAS> (17)
827318-97-8

>  <URL> (17)
http://selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
untitled.cdx
csChFnd80/08072617182D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.2578    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    3.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    6.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    6.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.2452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1487    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7343    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5995    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8647    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4355    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  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  9 19  1  0  0  0  0
 19  8  2  0  0  0  0
  7 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 22 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 32  1  0  0  0  0
 30 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C28H39N7O3

>  <MolWeight> (18)
521.65436

>  <Cat> (18)
S1109

>  <Name> (18)
BI 2536

>  <Synonyms> (18)
N/A

>  <Target> (18)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Myc,PLK

>  <Form> (18)
free base

>  <CAS> (18)
755038-02-9

>  <URL> (18)
http://selleckchem.com/products/BI-2536.html

$$$$
726169-73-9.cdx
csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 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
    4.8497    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
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 14 19  1  0  0  0  0
 10 11  1  0  0  0  0
  5 10  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C23H20N6O

>  <MolWeight> (19)
396.4445

>  <Cat> (19)
S1122

>  <Name> (19)
Mocetinostat (MGCD0103)

>  <Synonyms> (19)
MG0103

>  <Target> (19)
Apoptosis related,Autophagy,HDAC

>  <Form> (19)
free base

>  <CAS> (19)
726169-73-9

>  <URL> (19)
http://selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
SRT1720.cdx
csChFnd80/08072617182D

 35 39  0  0  0  0  0  0  0  0999 V2000
    3.6373   11.9416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   13.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   13.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    6.3557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    7.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    7.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    6.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    9.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    9.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2354    5.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443    4.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128    4.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217    2.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622    1.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847    3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    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  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
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 25  2  0  0  0  0
 22 27  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
 28 29  1  0  0  0  0
 23 28  1  0  0  0  0
 15 26  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C25H24ClN7OS

>  <MolWeight> (20)
506.02236

>  <Cat> (20)
S1129

>  <Name> (20)
SRT1720 HCl

>  <Synonyms> (20)
N/A

>  <Target> (20)
Autophagy,Sirtuin

>  <Form> (20)
Hydrochloride

>  <CAS> (20)
1001645-58-4

>  <URL> (20)
http://selleckchem.com/products/SRT1720.html

$$$$
ino-1001.cdx
csChFnd80/08072617182D

 10 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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C7H8N2O

>  <MolWeight> (21)
136.15122

>  <Cat> (21)
S1132

>  <Name> (21)
3-Aminobenzamide

>  <Synonyms> (21)
3-ABA , 3-amino Benzamide, 3-AB

>  <Target> (21)
Apoptosis related,PARP

>  <Form> (21)
free base

>  <CAS> (21)
3544-24-9

>  <URL> (21)
https://www.selleckchem.com/products/3-aminobenzamide.html

$$$$
mln8237.cdx
csChFnd80/08072617182D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    2.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    5.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285    4.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    4.9372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    6.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    6.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    6.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    5.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    4.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    6.3824    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7367    7.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1367    7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8367    6.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    6.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9367    7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8367    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9343    4.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3318    7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0294    8.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0294    6.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  4  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 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 15 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 16  1  0  0  0  0
 23 25  1  0  0  0  0
 19 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
 29 33  1  0  0  0  0
 33 34  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
M  END
>  <Mol_ID> (22)
22

>  <Formula> (22)
C27H20ClFN4O4

>  <MolWeight> (22)
518.9235032

>  <Cat> (22)
S1133

>  <Name> (22)
Alisertib (MLN8237)

>  <Synonyms> (22)
N/A

>  <Target> (22)
Apoptosis related,Aurora Kinase,Autophagy

>  <Form> (22)
free base

>  <CAS> (22)
1028486-01-2

>  <URL> (22)
http://selleckchem.com/products/MLN8237.html

$$$$
AT9283.cdx
csChFnd80/08072617182D

 28 32  0  0  0  0  0  0  0  0999 V2000
   13.5255    2.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1561    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234    0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193    3.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    6.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519    6.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519    4.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4622    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7937    0.9368    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
  5  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
 10 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
 12 18  2  0  0  0  0
 13 15  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
 20 25  1  0  0  0  0
 19 23  1  0  0  0  0
 16 19  1  0  0  0  0
  7 10  1  0  0  0  0
  4  8  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C19H23N7O2

>  <MolWeight> (23)
381.43162

>  <Cat> (23)
S1134

>  <Name> (23)
AT9283

>  <Synonyms> (23)
N/A

>  <Target> (23)
Aurora Kinase,Bcr-Abl,JAK

>  <Form> (23)
free base

>  <CAS> (23)
896466-04-9

>  <URL> (23)
http://selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/08072617182D

 37 40  0  0  0  0  0  0  0  0999 V2000
    9.6658    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    7.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    6.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    7.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    9.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    7.6410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    9.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    5.5459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6577    3.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    3.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    4.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1146    4.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9346    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3221    3.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3672    2.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1422    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    9.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    9.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   11.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   11.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5728    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7880    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3574    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5345    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7449    1.5711    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
  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  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
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
  1 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
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 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 21  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (24)
24

>  <Formula> (24)
C26H30FN7O3

>  <MolWeight> (24)
507.5599032

>  <Cat> (24)
S1147

>  <Name> (24)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (24)
AZD2811, INH-34, Barasertib-HQPA , Defosbarasertib

>  <Target> (24)
Aurora Kinase

>  <Form> (24)
free base

>  <CAS> (24)
722544-51-6

>  <URL> (24)
http://selleckchem.com/products/AZD1152-HQPA.html

$$$$
cyc116.cdx
csChFnd80/08072617182D

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
   13.3865    4.3257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233    6.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2171    7.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7108    5.2203    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
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24  7  2  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C18H20N6OS

>  <MolWeight> (25)
368.456

>  <Cat> (25)
S1171

>  <Name> (25)
CYC116

>  <Synonyms> (25)
N/A

>  <Target> (25)
Aurora Kinase,VEGFR

>  <Form> (25)
free base

>  <CAS> (25)
693228-63-6

>  <URL> (25)
http://selleckchem.com/products/CYC116.html

$$$$
XAV-939.cdx
csChFnd80/08072617182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 C   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
    6.9951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8903    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    1.0249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    4.8455    0.0000 O   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 S   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
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 14 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
  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> (26)
26

>  <Formula> (26)
C14H11F3N2OS

>  <MolWeight> (26)
312.3101496

>  <Cat> (26)
S1180

>  <Name> (26)
XAV-939

>  <Synonyms> (26)
NVP-XAV939

>  <Target> (26)
PARP,Wnt/beta-catenin

>  <Form> (26)
free base

>  <CAS> (26)
284028-89-3

>  <URL> (26)
http://selleckchem.com/products/XAV-939.html

$$$$
ENMD-2076.cdx
csChFnd80/08072617182D

 28 31  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
    6.0622    4.2000    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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    8.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    6.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    7.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  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
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 18  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
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (27)
27

>  <Formula> (27)
C21H25N7

>  <MolWeight> (27)
375.4701

>  <Cat> (27)
S1181

>  <Name> (27)
ENMD-2076

>  <Synonyms> (27)
N/A

>  <Target> (27)
Apoptosis related,Aurora Kinase,CSF-1R,FGFR,FLT3,PDGFR,Src,VEGFR

>  <Form> (27)
Tartaric Acid

>  <CAS> (27)
934353-76-1

>  <URL> (27)
http://selleckchem.com/products/enmd-2076.html

$$$$
S119401 CUDC-101.cdx
csChFnd80/08072617182D

 32 34  0  0  0  0  0  0  0  0999 V2000
   14.5113    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7818    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   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    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 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
 14 18  1  0  0  0  0
 18 19  3  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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
M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C24H26N4O4

>  <MolWeight> (28)
434.48764

>  <Cat> (28)
S1194

>  <Name> (28)
CUDC-101

>  <Synonyms> (28)
N/A

>  <Target> (28)
EGFR,HDAC,HER2

>  <Form> (28)
free base

>  <CAS> (28)
1012054-59-9

>  <URL> (28)
http://selleckchem.com/products/CUDC-101.html

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/08072617182D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  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  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (29)
29

>  <Formula> (29)
C8H12N4O4

>  <MolWeight> (29)
228.20528

>  <Cat> (29)
S1200

>  <Name> (29)
Decitabine (NSC 127716)

>  <Synonyms> (29)
Deoxycytidine, Dacogen, 5-aza-2'-deoxycytidine, 5-AZA-dC, 5-aza-CdR,NSC 127716

>  <Target> (29)
Apoptosis related,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (29)
free base

>  <CAS> (29)
2353-33-5

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/08072617182D

 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> (30)
30

>  <Formula> (30)
C27H30ClNO11

>  <MolWeight> (30)
579.9802

>  <Cat> (30)
S1208

>  <Name> (30)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (30)
NSC 123127, DOX, Doxorubicin hydrochloride, Hydroxydaunorubicin HCl,Adriamycin HCl

>  <Target> (30)
ADC Cytotoxin,AMPK,Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,HIV,Mitophagy,Topoisomerase

>  <Form> (30)
Hydrochloride

>  <CAS> (30)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/08072617182D

  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> (31)
31

>  <Formula> (31)
C4H3FN2O2

>  <MolWeight> (31)
130.0772232

>  <Cat> (31)
S1209

>  <Name> (31)
Fluorouracil (5-Fluorouracil, 5-FU)

>  <Synonyms> (31)
NSC 19893,5-Fluorouracil, 5-FU

>  <Target> (31)
Apoptosis related,DNA/RNA Synthesis,HIV,Nucleoside Analog/Antimetabolite,Thymidylate Synthase

>  <Form> (31)
free base

>  <CAS> (31)
51-21-8

>  <URL> (31)
http://selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Etoposide.cdx
csChFnd80/08072617182D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0538    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    5.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    8.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    9.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    9.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    4.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6331    3.4951    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
    4.8455    1.3951    0.0000 C   0  0  1  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
    7.4103    3.1328    0.0000 H   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
    4.8455    0.0000    0.0000 O   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 O   0  0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  1  0  0  0
  6 19  1  6  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
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 34 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 35  1  0  0  0  0
 34 45  1  6  0  0  0
 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C29H32O13

>  <MolWeight> (32)
588.55658

>  <Cat> (32)
S1225

>  <Name> (32)
Etoposide?(VP-16)

>  <Synonyms> (32)
VP-16213,Vepesid,VP-16

>  <Target> (32)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Mitophagy,Topoisomerase

>  <Form> (32)
free base

>  <CAS> (32)
33419-42-0

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  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
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (33)
33

>  <Formula> (33)
C19H26O3

>  <MolWeight> (33)
302.40794

>  <Cat> (33)
S1233

>  <Name> (33)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (33)
NSC 659853, 2-ME2

>  <Target> (33)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (33)
free base

>  <CAS> (33)
362-07-2

>  <URL> (33)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/08072617182D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    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  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
  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
  1 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (34)
34

>  <Formula> (34)
C6H6N6O2

>  <MolWeight> (34)
194.15084

>  <Cat> (34)
S1237

>  <Name> (34)
Temozolomide (CCRG 81045)

>  <Synonyms> (34)
NSC 362856,TMZ,CCRG 81045,Methazolastone,Temodar,Temodal

>  <Target> (34)
Apoptosis related,Autophagy,DNA/RNA Synthesis

>  <Form> (34)
free base

>  <CAS> (34)
85622-93-1

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

$$$$
JNJ-7706621.cdx
csChFnd80/08072617182D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    4.8115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    4.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    2.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688    2.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778    3.4569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9434    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0720    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3510    1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4836    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    3.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583    4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6512    4.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968    0.3832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0892    0.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  4 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 12  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 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
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 18 27  2  0  0  0  0
M  END
>  <Mol_ID> (35)
35

>  <Formula> (35)
C15H12F2N6O3S

>  <MolWeight> (35)
394.3559864

>  <Cat> (35)
S1249

>  <Name> (35)
JNJ-7706621

>  <Synonyms> (35)
N/A

>  <Target> (35)
Aurora Kinase,CDK

>  <Form> (35)
free base

>  <CAS> (35)
443797-96-4

>  <URL> (35)
http://selleckchem.com/products/JNJ-7706621.html

$$$$
Nicotinamide.cdx
csChFnd80/08072617182D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (36)
36

>  <Formula> (36)
C6H6N2O

>  <MolWeight> (36)
122.12464

>  <Cat> (36)
S1899

>  <Name> (36)
Nicotinamide (NSC 13128)

>  <Synonyms> (36)
Niacinamide, Vitamin PP, Nicotinic acid amide, Vitamin B3, NSC 27452,NSC 13128

>  <Target> (36)
Sirtuin

>  <Form> (36)
free base

>  <CAS> (36)
98-92-0

>  <URL> (36)
http://selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
resveratrol.cdx
csChFnd80/08072617182D

 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> (37)
37

>  <Formula> (37)
C14H12O3

>  <MolWeight> (37)
228.24328

>  <Cat> (37)
S1396

>  <Name> (37)
Resveratrol (SRT501)

>  <Synonyms> (37)
trans-Resveratrol,SRT501

>  <Target> (37)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (37)
free base

>  <CAS> (37)
501-36-0

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

$$$$
Droxinostat.cdx
csChFnd80/08072617182D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (38)
38

>  <Formula> (38)
C11H14ClNO3

>  <MolWeight> (38)
243.68676

>  <Cat> (38)
S1422

>  <Name> (38)
Droxinostat

>  <Synonyms> (38)
NS 41080

>  <Target> (38)
HDAC

>  <Form> (38)
free base

>  <CAS> (38)
99873-43-5

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

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/08072617182D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   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    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   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
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   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
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    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
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 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 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (39)
39

>  <Formula> (39)
C31H31ClFN7O2

>  <MolWeight> (39)
588.0749432

>  <Cat> (39)
S1451

>  <Name> (39)
Aurora A Inhibitor I (TC-S 7010)

>  <Synonyms> (39)
N/A

>  <Target> (39)
Apoptosis related,Aurora Kinase

>  <Form> (39)
free base

>  <CAS> (39)
1158838-45-9

>  <URL> (39)
http://selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
PHA-6806320.cdx
csChFnd80/08072617182D

 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> (40)
40

>  <Formula> (40)
C28H35N7O2

>  <MolWeight> (40)
501.6232

>  <Cat> (40)
S1454

>  <Name> (40)
PHA-680632

>  <Synonyms> (40)
N/A

>  <Target> (40)
Aurora Kinase

>  <Form> (40)
free base

>  <CAS> (40)
398493-79-3

>  <URL> (40)
http://selleckchem.com/products/PHA-680632.html

$$$$
sp600125.cdx
csChFnd80/08072617182D

 17 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
>  <Mol_ID> (41)
41

>  <Formula> (41)
C14H8N2O

>  <MolWeight> (41)
220.22612

>  <Cat> (41)
S1460

>  <Name> (41)
SP600125

>  <Synonyms> (41)
Nsc75890

>  <Target> (41)
Apoptosis related,Aurora Kinase,Autophagy,FLT3,JNK,Serine/threonin kinase,Trk receptor

>  <Form> (41)
free base

>  <CAS> (41)
129-56-6

>  <URL> (41)
http://selleckchem.com/products/SP600125.html

$$$$
FG-4592.cdx
csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8455    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2976    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
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 O   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
    8.4786    8.3903    0.0000 O   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
   12.1075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  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
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (42)
42

>  <Formula> (42)
C19H16N2O5

>  <MolWeight> (42)
352.34074

>  <Cat> (42)
S1007

>  <Name> (42)
Roxadustat (FG-4592)

>  <Synonyms> (42)
ASP1517

>  <Target> (42)
Ferroptosis,HIF

>  <Form> (42)
free base

>  <CAS> (42)
808118-40-3

>  <URL> (42)
http://selleckchem.com/products/fg-4592.html

$$$$
MC-1568.cdx
csChFnd80/08072617182D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3826    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8075    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0199    2.2810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8075    0.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2324    1.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 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  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (43)
43

>  <Formula> (43)
C17H15FN2O3

>  <MolWeight> (43)
314.3110032

>  <Cat> (43)
S1484

>  <Name> (43)
MC1568

>  <Synonyms> (43)
N/A

>  <Target> (43)
HDAC

>  <Form> (43)
free base

>  <CAS> (43)
852475-26-4

>  <URL> (43)
http://selleckchem.com/products/MC1568.html

$$$$
SB 939.cdx
csChFnd80/08072617182D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    5.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    7.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6336    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0663    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4357    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1295    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3724    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7574    7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1574    7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8574    8.8874    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
 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
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
  8 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> (44)
44

>  <Formula> (44)
C20H30N4O2

>  <MolWeight> (44)
358.4778

>  <Cat> (44)
S1515

>  <Name> (44)
Pracinostat (SB939)

>  <Synonyms> (44)
N/A

>  <Target> (44)
Apoptosis related,HDAC

>  <Form> (44)
free base

>  <CAS> (44)
929016-96-6

>  <URL> (44)
http://selleckchem.com/products/SB939.html

$$$$
A-966492.cdx
csChFnd80/08072617182D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    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
    0.0042    0.0000    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
    3.7564    2.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    5.9134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9924    2.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3239    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3239    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924    4.6253    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  2  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  5  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
 20 16  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (45)
45

>  <Formula> (45)
C18H17FN4O

>  <MolWeight> (45)
324.3521832

>  <Cat> (45)
S2197

>  <Name> (45)
A-966492

>  <Synonyms> (45)
N/A

>  <Target> (45)
PARP

>  <Form> (45)
free base

>  <CAS> (45)
934162-61-5

>  <URL> (45)
http://selleckchem.com/products/A-966492.html

$$$$
Hesperadin .cdx
csChFnd80/08072617182D

 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> (46)
46

>  <Formula> (46)
C29H32N4O3S

>  <MolWeight> (46)
516.65438

>  <Cat> (46)
S1529

>  <Name> (46)
Hesperadin

>  <Synonyms> (46)
N/A

>  <Target> (46)
Aurora Kinase

>  <Form> (46)
free base

>  <CAS> (46)
422513-13-1

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

$$$$
EX527.cdx
csChFnd80/08072617182D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.2978    3.9405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    3.4087    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8590    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7366    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0256    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  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C13H13ClN2O

>  <MolWeight> (47)
248.70812

>  <Cat> (47)
S1541

>  <Name> (47)
Selisistat (EX 527)

>  <Synonyms> (47)
SEN0014196

>  <Target> (47)
Sirtuin

>  <Form> (47)
free base

>  <CAS> (47)
49843-98-3

>  <URL> (47)
http://selleckchem.com/products/EX-527.html

$$$$
BMS777607.cdx
csChFnd80/08072617182D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 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
    0.0000    2.7976    0.0000 Cl  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
    3.6331    4.8951    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
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1976    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
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  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
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  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
 19 18  1  0  0  0  0
 21 29  2  0  0  0  0
 22 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
M  END
>  <Mol_ID> (48)
48

>  <Formula> (48)
C25H19ClF2N4O4

>  <MolWeight> (48)
512.8925664

>  <Cat> (48)
S1561

>  <Name> (48)
BMS-777607

>  <Synonyms> (48)
BMS 817378

>  <Target> (48)
Axl,c-Met,RON,Tyro3

>  <Form> (48)
free base

>  <CAS> (48)
1025720-94-8

>  <URL> (48)
http://selleckchem.com/products/BMS-777607.html

$$$$
Fasudil HCl.cdx
csChFnd80/08072617182D

 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> (49)
49

>  <Formula> (49)
C14H18ClN3O2S

>  <MolWeight> (49)
327.82962

>  <Cat> (49)
S1573

>  <Name> (49)
Fasudil (HA-1077) HCl

>  <Synonyms> (49)
AT-877,HA-1077 HCl

>  <Target> (49)
Autophagy,Calcium Channel,MLCK,PKA,PKC,PKG,Rho,ROCK

>  <Form> (49)
Hydrochloride

>  <CAS> (49)
105628-07-7

>  <URL> (49)
http://selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$

csChFnd80/08072617182D

 38 41  0  0  0  0  0  0  0  0999 V2000
    5.2249  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -13.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -13.9902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -11.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2829  -11.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580   -6.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -6.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5618  -11.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4986  -10.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7985   -9.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292   -9.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8861  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153  -12.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8024  -12.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6603  -11.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1311   -9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7440   -9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  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
  9 17  1  0  0  0  0
 13 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  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
 17 27  2  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 17  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 31  1  0  0  0  0
M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C27H30Cl2F2N6O

>  <MolWeight> (50)
563.4695064

>  <Cat> (50)
S2686

>  <Name> (50)
NVP-BSK805 2HCl

>  <Synonyms> (50)
BSK805

>  <Target> (50)
JAK

>  <Form> (50)
HCl

>  <CAS> (50)
1092499-93-8 (free base)

>  <URL> (50)
http://selleckchem.com/products/nvp-bsk805.html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/08072617182D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (51)
51

>  <Formula> (51)
C12H15N3O2S

>  <MolWeight> (51)
265.3314

>  <Cat> (51)
S1640

>  <Name> (51)
Albendazole (SKF-62979)

>  <Synonyms> (51)
SKF-62979

>  <Target> (51)
ADC Cytotoxin,Microtubule Associated

>  <Form> (51)
free base

>  <CAS> (51)
54965-21-8

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

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/08072617182D

 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> (52)
52

>  <Formula> (52)
C9H11F2N3O4

>  <MolWeight> (52)
263.1981464

>  <Cat> (52)
S1714

>  <Name> (52)
Gemcitabine (LY-188011)

>  <Synonyms> (52)
LY-188011, NSC 613327

>  <Target> (52)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (52)
Free Base

>  <CAS> (52)
95058-81-4

>  <URL> (52)
http://selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/08072617182D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (53)
53

>  <Formula> (53)
C15H12N2O

>  <MolWeight> (53)
236.26858

>  <Cat> (53)
S1693

>  <Name> (53)
Carbamazepine

>  <Synonyms> (53)
NSC 169864

>  <Target> (53)
Autophagy,Sodium Channel

>  <Form> (53)
free base

>  <CAS> (53)
298-46-4

>  <URL> (53)
http://selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/08072617182D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (54)
54

>  <Formula> (54)
C16H31NaO4

>  <MolWeight> (54)
310.40471

>  <Cat> (54)
S1703

>  <Name> (54)
Divalproex Sodium

>  <Synonyms> (54)
N/A

>  <Target> (54)
HDAC

>  <Form> (54)
Sodium Salt

>  <CAS> (54)
76584-70-8

>  <URL> (54)
http://selleckchem.com/products/Divalproex-sodium.html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/08072617182D

 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> (55)
55

>  <Formula> (55)
C5H5N5S

>  <MolWeight> (55)
167.1917

>  <Cat> (55)
S1774

>  <Name> (55)
Thioguanine (NSC 752)

>  <Synonyms> (55)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (55)
DNA Methyltransferase

>  <Form> (55)
free base

>  <CAS> (55)
154-42-7

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

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/08072617182D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    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  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (56)
56

>  <Formula> (56)
C8H12N4O5

>  <MolWeight> (56)
244.20468

>  <Cat> (56)
S1782

>  <Name> (56)
Azacitidine (5-Azacytidine)

>  <Synonyms> (56)
5-AzaC,Ladakamycin, AZA,5-Aza, CC-486,NSC 102816,5-Azacytidine

>  <Target> (56)
Autophagy,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (56)
free base

>  <CAS> (56)
320-67-2

>  <URL> (56)
http://selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VUMON (teniposide).cdx
csChFnd80/08072617182D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4777    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9026    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    2.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6364    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0613    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  1  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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  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
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (57)
57

>  <Formula> (57)
C32H32O13S

>  <MolWeight> (57)
656.65368

>  <Cat> (57)
S1787

>  <Name> (57)
Teniposide

>  <Synonyms> (57)
NSC 122819, VM-26

>  <Target> (57)
Topoisomerase

>  <Form> (57)
free base

>  <CAS> (57)
29767-20-2

>  <URL> (57)
http://selleckchem.com/products/Teniposide(Vumon).html

$$$$
Metformin hydrochloride.cdx
csChFnd80/08072617182D

 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 N   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 N   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
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (58)
58

>  <Formula> (58)
C4H12ClN5

>  <MolWeight> (58)
165.62458

>  <Cat> (58)
S1950

>  <Name> (58)
Metformin HCl

>  <Synonyms> (58)
1,1-Dimethylbiguanide HCl

>  <Target> (58)
Autophagy,Carbohydrate Metabolism,JNK,Mitophagy,p38 MAPK

>  <Form> (58)
Hydrochloride

>  <CAS> (58)
1115-70-4

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

$$$$
PENETREX (enoxacin).cdx
csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2704    2.0976    0.0000 N   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
    2.4249    4.8951    0.0000 F   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
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    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
  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  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 16  1  0  0  0  0
 16  5  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 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
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (59)
59

>  <Formula> (59)
C15H17FN4O3

>  <MolWeight> (59)
320.3188832

>  <Cat> (59)
S1756

>  <Name> (59)
Enoxacin

>  <Synonyms> (59)
AT-2266, CI919, Pd107779, NSC 629661

>  <Target> (59)
Topoisomerase

>  <Form> (59)
free base

>  <CAS> (59)
74011-58-8

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

$$$$
PCI-34051.cdx
csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.2694    1.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6817    3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0132    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3042    1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2638    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9324    1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6357    1.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6761    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4653    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
  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
 20 21  1  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (60)
60

>  <Formula> (60)
C17H16N2O3

>  <MolWeight> (60)
296.32054

>  <Cat> (60)
S2012

>  <Name> (60)
PCI-34051

>  <Synonyms> (60)
N/A

>  <Target> (60)
Apoptosis related,HDAC

>  <Form> (60)
free base

>  <CAS> (60)
950762-95-5

>  <URL> (60)
http://selleckchem.com/products/pci-34051.html

$$$$
RG108.cdx
csChFnd80/08072617182D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.9792    4.6632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050    2.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2411    2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2411    4.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6569    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2852    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    7.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768    3.4466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  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
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  2  0  0  0  0
  1 26  1  1  0  0  0
M  END
>  <Mol_ID> (61)
61

>  <Formula> (61)
C19H14N2O4

>  <MolWeight> (61)
334.32546

>  <Cat> (61)
S2821

>  <Name> (61)
RG108

>  <Synonyms> (61)
N-Phthalyl-L-tryptophan

>  <Target> (61)
DNA Methyltransferase

>  <Form> (61)
free base

>  <CAS> (61)
48208-26-0

>  <URL> (61)
http://selleckchem.com/products/rg108.html

$$$$
CUDC-907.cdx
csChFnd80/08072617182D

 36 40  0  0  0  0  0  0  0  0999 V2000
    4.1879    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986    3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986    6.0229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5632    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5632    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7756    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9880    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9880    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7756    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1963    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  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 16  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 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 22  1  0  0  0  0
  8 36  1  0  0  0  0
M  END
>  <Mol_ID> (62)
62

>  <Formula> (62)
C23H24N8O4S

>  <MolWeight> (62)
508.55286

>  <Cat> (62)
S2759

>  <Name> (62)
Fimepinostat (CUDC-907)

>  <Synonyms> (62)
N/A

>  <Target> (62)
Apoptosis related,HDAC,PI3K

>  <Form> (62)
free base

>  <CAS> (62)
1339928-25-4

>  <URL> (62)
http://selleckchem.com/products/pi3k-hdac-inhibitor-i.html

$$$$
MK-2461.cdx
csChFnd80/08072617182D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.2363   10.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    8.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    7.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    8.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3032    9.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958   10.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   10.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239   10.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115   10.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    8.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    7.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4845    6.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8805    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880    8.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6993    9.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0205    6.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    7.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    7.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    6.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    6.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6665    5.8762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0577    5.9805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8436    4.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6630    7.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7761    5.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2383    3.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2348    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0242    2.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4167    1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6015    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2089    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4203    2.5227    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  7  2  0  0  0  0
  7  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
  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  5  1  0  0  0  0
  3 16  2  0  0  0  0
 10 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
 19 22  1  0  0  0  0
 13 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
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  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
M  END
>  <Mol_ID> (63)
63

>  <Formula> (63)
C24H25N5O5S

>  <MolWeight> (63)
495.5508

>  <Cat> (63)
S2774

>  <Name> (63)
MK-2461

>  <Synonyms> (63)
N/A

>  <Target> (63)
c-Met,FGFR,PDGFR,RON

>  <Form> (63)
free base

>  <CAS> (63)
917879-39-1

>  <URL> (63)
http://selleckchem.com/products/mk-2461.html

$$$$
M344.cdx
csChFnd80/08072617182D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    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
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.1328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (64)
64

>  <Formula> (64)
C16H25N3O3

>  <MolWeight> (64)
307.388

>  <Cat> (64)
S2779

>  <Name> (64)
M344

>  <Synonyms> (64)
N/A

>  <Target> (64)
HDAC

>  <Form> (64)
free base

>  <CAS> (64)
251456-60-7

>  <URL> (64)
http://selleckchem.com/products/m344.html

$$$$
TAK-285.cdx
csChFnd80/08072617182D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4887    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    4.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261    3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922    2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    3.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5424    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5424    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7507    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1755    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1755    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7507    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5680    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3582    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 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 12  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (65)
65

>  <Formula> (65)
C26H25ClF3N5O3

>  <MolWeight> (65)
547.9566096

>  <Cat> (65)
S2784

>  <Name> (65)
TAK-285

>  <Synonyms> (65)
N/A

>  <Target> (65)
EGFR,HER2

>  <Form> (65)
free base

>  <CAS> (65)
871026-44-7

>  <URL> (65)
http://selleckchem.com/products/tak-285.html

$$$$
Bufexamac.cdx
csChFnd80/08072617182D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    8.4870    0.7000    0.0000 O   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
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  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
 15 16  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (66)
66

>  <Formula> (66)
C12H17NO3

>  <MolWeight> (66)
223.26828

>  <Cat> (66)
S3023

>  <Name> (66)
Bufexamac

>  <Synonyms> (66)
Bufexamic acid

>  <Target> (66)
COX,IFN

>  <Form> (66)
free base

>  <CAS> (66)
2438-72-4

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

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/08072617182D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    6.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    3.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    8.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   10.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   11.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   10.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    9.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.1061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424    2.2152    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  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  9 18  1  0  0  0  0
  4 11  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  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
 25 33  1  0  0  0  0
 28 33  2  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (67)
67

>  <Formula> (67)
C25H22N6O2

>  <MolWeight> (67)
438.48118

>  <Cat> (67)
S2791

>  <Name> (67)
Sotrastaurin (AEB071)

>  <Synonyms> (67)
AEB071

>  <Target> (67)
PKC

>  <Form> (67)
free base

>  <CAS> (67)
425637-18-9

>  <URL> (67)
http://selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Sirtinol.cdx
csChFnd80/08072617182D

 30 33  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
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 10 12  1  0  0  0  0
  9 10  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 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 20 29  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  2  0  0  0  0
  3 18  1  0  0  0  0
M  END
>  <Mol_ID> (68)
68

>  <Formula> (68)
C26H22N2O2

>  <MolWeight> (68)
394.46508

>  <Cat> (68)
S2804

>  <Name> (68)
Sirtinol

>  <Synonyms> (68)
N/A

>  <Target> (68)
Sirtuin

>  <Form> (68)
free base

>  <CAS> (68)
410536-97-9

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

$$$$
CEP33779.cdx
csChFnd80/08072617182D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.5903    5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.2672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.2672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6059    6.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6059    8.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580    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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
 12 15  1  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  1  0  0  0  0
 19  9  2  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
 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 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  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (69)
69

>  <Formula> (69)
C24H26N6O2S

>  <MolWeight> (69)
462.56724

>  <Cat> (69)
S2806

>  <Name> (69)
CEP-33779

>  <Synonyms> (69)
N/A

>  <Target> (69)
JAK

>  <Form> (69)
free base

>  <CAS> (69)
1257704-57-6

>  <URL> (69)
http://selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/08072617182D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  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
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (70)
70

>  <Formula> (70)
C15H15N3O2

>  <MolWeight> (70)
269.2985

>  <Cat> (70)
S2818

>  <Name> (70)
Tacedinaline (CI994)

>  <Synonyms> (70)
PD-123654, GOE-5549, Acetyldinaline

>  <Target> (70)
HDAC

>  <Form> (70)
free base

>  <CAS> (70)
112522-64-2

>  <URL> (70)
http://selleckchem.com/products/ci994-tacedinaline.html

$$$$
Quercetin.cdx
csChFnd80/08072617182D

 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> (71)
71

>  <Formula> (71)
C15H10O7

>  <MolWeight> (71)
302.2357

>  <Cat> (71)
S2391

>  <Name> (71)
Quercetin (NSC 9221)

>  <Synonyms> (71)
Sophoretin, C.I. 75720

>  <Target> (71)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (71)
Free Base

>  <CAS> (71)
117-39-5

>  <URL> (71)
http://selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/08072617182D

 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> (72)
72

>  <Formula> (72)
C21H22ClNO4

>  <MolWeight> (72)
387.85668

>  <Cat> (72)
S2397

>  <Name> (72)
Palmatine chloride

>  <Synonyms> (72)
N/A

>  <Target> (72)
Calcium Channel

>  <Form> (72)
Chloride

>  <CAS> (72)
10605-02-4

>  <URL> (72)
http://selleckchem.com/products/Palmatine-chloride.html

$$$$
KW2449.cdx
csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    5.6843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    5.5380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    4.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    5.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2316    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1651    5.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6627    2.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7259    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1585    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5279    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4647    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0321    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (73)
73

>  <Formula> (73)
C20H20N4O

>  <MolWeight> (73)
332.399

>  <Cat> (73)
S2158

>  <Name> (73)
KW-2449

>  <Synonyms> (73)
N/A

>  <Target> (73)
Aurora Kinase,Bcr-Abl,FLT3

>  <Form> (73)
free base

>  <CAS> (73)
1000669-72-6

>  <URL> (73)
http://selleckchem.com/products/KW-2449.html

$$$$

csChFnd80/08072617182D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.6412   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2785   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2785   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -3.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9074   -4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1156   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3239   -4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1156   -6.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321   -6.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7445   -7.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9570   -6.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9570   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7445   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1652   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3734   -6.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5817   -7.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1652   -9.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552   -9.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433   -9.7124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  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
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (74)
74

>  <Formula> (74)
C24H30ClN3O5

>  <MolWeight> (74)
475.9651

>  <Cat> (74)
S2170

>  <Name> (74)
Givinostat (ITF2357)

>  <Synonyms> (74)
N/A

>  <Target> (74)
HDAC

>  <Form> (74)
Chloride

>  <CAS> (74)
732302-99-7

>  <URL> (74)
http://selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/08072617182D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  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
    0.0000    2.7976    0.0000 O   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
    7.2662    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
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (75)
75

>  <Formula> (75)
C9H6O4

>  <MolWeight> (75)
178.14154

>  <Cat> (75)
S2554

>  <Name> (75)
Daphnetin

>  <Synonyms> (75)
N/A

>  <Target> (75)
EGFR,PKA,PKC

>  <Form> (75)
free base

>  <CAS> (75)
486-35-1

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

$$$$
AG14361.cdx
csChFnd80/08072617182D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7536    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660    1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    1.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037    5.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    6.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985    8.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    9.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    9.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    8.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    6.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   10.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   10.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    9.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5276    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  2  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 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> (76)
76

>  <Formula> (76)
C19H20N4O

>  <MolWeight> (76)
320.3883

>  <Cat> (76)
S2178

>  <Name> (76)
AG-14361

>  <Synonyms> (76)
N/A

>  <Target> (76)
PARP

>  <Form> (76)
free base

>  <CAS> (76)
328543-09-5

>  <URL> (76)
http://selleckchem.com/products/AG14361.html

$$$$
LY2784544.cdx
csChFnd80/08072617182D

 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> (77)
77

>  <Formula> (77)
C23H25ClFN7O

>  <MolWeight> (77)
469.9423032

>  <Cat> (77)
S2179

>  <Name> (77)
Gandotinib (LY2784544)

>  <Synonyms> (77)
N/A

>  <Target> (77)
JAK

>  <Form> (77)
free base

>  <CAS> (77)
1229236-86-5

>  <URL> (77)
http://selleckchem.com/products/LY2784544.html

$$$$
SGI 1776 free base.cdx
csChFnd80/08072617182D

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    8.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    4.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5268    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9594    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3288    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6350    2.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0676    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3991    1.7641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5003    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7362    0.8989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  9  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
  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
 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
 26 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (78)
78

>  <Formula> (78)
C20H22F3N5O

>  <MolWeight> (78)
405.4167896

>  <Cat> (78)
S2198

>  <Name> (78)
SGI-1776 free base

>  <Synonyms> (78)
N/A

>  <Target> (78)
Apoptosis related,Autophagy,FLT3,Haspin Kinase,Pim

>  <Form> (78)
free base

>  <CAS> (78)
1025065-69-3

>  <URL> (78)
http://selleckchem.com/products/SGI-1776.html

$$$$
Mubritinib.cdx
csChFnd80/08072617182D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    5.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    5.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5576    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9451    7.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    8.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9049    8.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4743    9.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6514   11.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2591   10.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6897    9.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2189   12.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6064   12.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1738   13.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5613   13.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1288   15.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4982   15.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6445   16.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3656   17.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4288   16.4566    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  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 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
 33 34  2  0  0  0  0
 34 30  1  0  0  0  0
M  END
>  <Mol_ID> (79)
79

>  <Formula> (79)
C25H23F3N4O2

>  <MolWeight> (79)
468.4709296

>  <Cat> (79)
S2216

>  <Name> (79)
Mubritinib (TAK 165)

>  <Synonyms> (79)
N/A

>  <Target> (79)
HER2

>  <Form> (79)
free base

>  <CAS> (79)
366017-09-6

>  <URL> (79)
http://selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/08072617182D

 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> (80)
80

>  <Formula> (80)
C22H18O11

>  <MolWeight> (80)
458.37172

>  <Cat> (80)
S2250

>  <Name> (80)
(-)-Epigallocatechin Gallate

>  <Synonyms> (80)
EGCG

>  <Target> (80)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (80)
free base

>  <CAS> (80)
989-51-5

>  <URL> (80)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/08072617182D

 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> (81)
81

>  <Formula> (81)
C20H18ClNO4

>  <MolWeight> (81)
371.81422

>  <Cat> (81)
S2271

>  <Name> (81)
Berberine chloride (NSC 646666)

>  <Synonyms> (81)
Natural Yellow 18 chloride

>  <Target> (81)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (81)
chloride

>  <CAS> (81)
633-65-8

>  <URL> (81)
http://selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Chlorogenic acid.cdx
csChFnd80/08072617182D

 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> (82)
82

>  <Formula> (82)
C16H18O9

>  <MolWeight> (82)
354.30872

>  <Cat> (82)
S2280

>  <Name> (82)
Chlorogenic Acid

>  <Synonyms> (82)
NSC 407296, Heriguard

>  <Target> (82)
Others

>  <Form> (82)
free base

>  <CAS> (82)
327-97-9

>  <URL> (82)
http://selleckchem.com/products/Chlorogenic-acid.html

$$$$
Fisetin.cdx
csChFnd80/08072617182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    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
    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
    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
   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
  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
  4 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
 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
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (83)
83

>  <Formula> (83)
C15H10O6

>  <MolWeight> (83)
286.2363

>  <Cat> (83)
S2298

>  <Name> (83)
Fisetin

>  <Synonyms> (83)
N/A

>  <Target> (83)
Sirtuin

>  <Form> (83)
free base

>  <CAS> (83)
528-48-3

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

$$$$
Myricitrin.cdx
csChFnd80/08072617182D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (84)
84

>  <Formula> (84)
C21H20O12

>  <MolWeight> (84)
464.3763

>  <Cat> (84)
S2327

>  <Name> (84)
Myricitrin

>  <Synonyms> (84)
Myricitrine

>  <Target> (84)
PKC

>  <Form> (84)
free base

>  <CAS> (84)
17912-87-7

>  <URL> (84)
http://selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Parthenolide.cdx
csChFnd80/08072617182D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (85)
85

>  <Formula> (85)
C15H20O3

>  <MolWeight> (85)
248.3175

>  <Cat> (85)
S2341

>  <Name> (85)
(-)-Parthenolide

>  <Synonyms> (85)
N/A

>  <Target> (85)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (85)
free base

>  <CAS> (85)
20554-84-1

>  <URL> (85)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/08072617182D

 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> (86)
86

>  <Formula> (86)
C15H14O9

>  <MolWeight> (86)
338.26626

>  <Cat> (86)
S2347

>  <Name> (86)
Quercetin Dihydrate

>  <Synonyms> (86)
Sophoretin

>  <Target> (86)
PI3K,Sirtuin

>  <Form> (86)
Dihydrate

>  <CAS> (86)
6151-25-3

>  <URL> (86)
http://selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Curcumol.cdx
csChFnd80/08072617182D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (87)
87

>  <Formula> (87)
C15H24O2

>  <MolWeight> (87)
236.34986

>  <Cat> (87)
S2407

>  <Name> (87)
Curcumol

>  <Synonyms> (87)
N/A

>  <Target> (87)
JAK

>  <Form> (87)
free base

>  <CAS> (87)
4871-97-0

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

$$$$
Fenbendazole.cdx
csChFnd80/08072617182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (88)
88

>  <Formula> (88)
C15H13N3O2S

>  <MolWeight> (88)
299.34762

>  <Cat> (88)
S2468

>  <Name> (88)
Fenbendazole

>  <Synonyms> (88)
Fenbendazol,Phenbendasol

>  <Target> (88)
Parasite

>  <Form> (88)
free base

>  <CAS> (88)
43210-67-9

>  <URL> (88)
http://selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
PCI-32765.cdx
csChFnd80/08072617182D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.1247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    0.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0886    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067    1.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    4.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    3.7495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    4.1623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9870    5.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    5.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    4.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    3.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    7.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    8.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    9.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2803    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6052    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8758    5.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8216    6.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4967    5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2007    5.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    6.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    7.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0669    8.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127    9.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6878    9.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4172    7.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014    1.2643    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  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  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
  3 33  1  0  0  0  0
M  END
>  <Mol_ID> (89)
89

>  <Formula> (89)
C25H24N6O2

>  <MolWeight> (89)
440.49706

>  <Cat> (89)
S2680

>  <Name> (89)
Ibrutinib (PCI-32765)

>  <Synonyms> (89)
PCI-32765,Imbruvica

>  <Target> (89)
BTK,Target Protein Ligand

>  <Form> (89)
free base

>  <CAS> (89)
936563-96-1

>  <URL> (89)
http://selleckchem.com/products/pci-32765.html

$$$$
TAK-901.cdx
csChFnd80/08072617182D

 36 40  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1933   10.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    7.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    4.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2294    3.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7988    4.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9759    6.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5836    5.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5433    7.3300    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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  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
 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 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  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 14  1  0  0  0  0
 30 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 31  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (90)
90

>  <Formula> (90)
C28H32N4O3S

>  <MolWeight> (90)
504.64368

>  <Cat> (90)
S2718

>  <Name> (90)
TAK-901

>  <Synonyms> (90)
N/A

>  <Target> (90)
Aurora Kinase

>  <Form> (90)
free base

>  <CAS> (90)
934541-31-8

>  <URL> (90)
http://selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/08072617182D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.8371    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   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
    8.4702    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    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
    0.0042    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    6.2879    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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  2  0  0  0  0
  8 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  8  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (91)
91

>  <Formula> (91)
C26H35N7O2S

>  <MolWeight> (91)
509.6668

>  <Cat> (91)
S2692

>  <Name> (91)
TG101209

>  <Synonyms> (91)
N/A

>  <Target> (91)
c-RET,FLT3,JAK

>  <Form> (91)
free base

>  <CAS> (91)
936091-14-4

>  <URL> (91)
http://selleckchem.com/products/tg101209.html

$$$$
AMG900.cdx
csChFnd80/08072617182D

 37 42  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 N   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
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 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
    4.8413    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 C   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
   13.3157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9951    0.0000 N   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
    9.6784    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6703    2.8052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0397    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    4.7670    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
   18.1272    3.8724    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
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
 24 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 31  2  0  0  0  0
  9 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (92)
92

>  <Formula> (92)
C28H21N7OS

>  <MolWeight> (92)
503.57764

>  <Cat> (92)
S2719

>  <Name> (92)
AMG-900

>  <Synonyms> (92)
N/A

>  <Target> (92)
Aurora Kinase

>  <Form> (92)
free base

>  <CAS> (92)
945595-80-2

>  <URL> (92)
http://selleckchem.com/products/amg-900.html

$$$$

csChFnd80/08072617182D

 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> (93)
93

>  <Formula> (93)
C22H30Cl2N4O6

>  <MolWeight> (93)
517.4028

>  <Cat> (93)
S2485

>  <Name> (93)
Mitoxantrone (NSC-301739)?2HCl

>  <Synonyms> (93)
NSC-301739 2HCl

>  <Target> (93)
Apoptosis related,COVID-19,PKC,Topoisomerase

>  <Form> (93)
Dihydrochloride

>  <CAS> (93)
70476-82-3

>  <URL> (93)
http://selleckchem.com/products/Mitoxantrone-Hydrochloride.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/08072617182D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6404    1.4195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (94)
94

>  <Formula> (94)
C10H16ClN5

>  <MolWeight> (94)
241.72054

>  <Cat> (94)
S2542

>  <Name> (94)
Phenformin (NSC-756501) HCl

>  <Synonyms> (94)
Phenethylbiguanide HCl

>  <Target> (94)
AMPK

>  <Form> (94)
Hydrochloride

>  <CAS> (94)
834-28-6

>  <URL> (94)
http://selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
PF-00562271.cdx
csChFnd80/08072617182D

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.7170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.6243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.3195    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    5.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    7.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    9.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8555    7.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6784    8.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8555    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0735    8.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6329    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7247    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1247    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  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 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 16 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  2  0  0  0  0
M  END
>  <Mol_ID> (95)
95

>  <Formula> (95)
C27H26F3N7O6S2

>  <MolWeight> (95)
665.6638496

>  <Cat> (95)
S2672

>  <Name> (95)
PF-00562271 Besylate

>  <Synonyms> (95)
PF-562271 Besylate

>  <Target> (95)
CDK,FAK,Pyk2

>  <Form> (95)
Benzenesulfonic

>  <CAS> (95)
939791-38-5

>  <URL> (95)
http://selleckchem.com/products/pf-00562271.html

$$$$
BMS-754807.cdx
csChFnd80/08072617182D

 34 39  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.8761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    6.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    7.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    8.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    7.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    2.2528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1783    6.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3109    6.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573    7.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789    2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789    4.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4871    2.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6953    2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9078    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202    2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202    4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9078    5.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6953    4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3284    5.0504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  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
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  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 12  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 21  1  0  0  0  0
 20 24  1  1  0  0  0
 20 25  1  6  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
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (96)
96

>  <Formula> (96)
C23H24FN9O

>  <MolWeight> (96)
461.4947632

>  <Cat> (96)
S1124

>  <Name> (96)
BMS-754807

>  <Synonyms> (96)
N/A

>  <Target> (96)
c-Met,IGF-1R,RON,Trk receptor

>  <Form> (96)
free base

>  <CAS> (96)
1001350-96-4

>  <URL> (96)
http://selleckchem.com/products/BMS-754807.html

$$$$
937174-76-0.cdx
csChFnd80/08072617182D

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.7039    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    4.6278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    9.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    9.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7577    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5452    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.6278    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
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    5.9546    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  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 18 17  1  1  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (97)
97

>  <Formula> (97)
C21H27N7O3

>  <MolWeight> (97)
425.48418

>  <Cat> (97)
S1113

>  <Name> (97)
GSK690693

>  <Synonyms> (97)
N/A

>  <Target> (97)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (97)
free base

>  <CAS> (97)
937174-76-0

>  <URL> (97)
http://selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/08072617182D

 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> (98)
98

>  <Formula> (98)
C21H20O6

>  <MolWeight> (98)
368.3799

>  <Cat> (98)
S1848

>  <Name> (98)
Curcumin

>  <Synonyms> (98)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (98)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (98)
free base

>  <CAS> (98)
458-37-7

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

$$$$
ICG001.cdx
csChFnd80/08072617182D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4951    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 N   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 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   11.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  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 13  1  0  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 19 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  1  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
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 37 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 38  1  0  0  0  0
M  END
>  <Mol_ID> (99)
99

>  <Formula> (99)
C33H32N4O4

>  <MolWeight> (99)
548.63158

>  <Cat> (99)
S2662

>  <Name> (99)
Foscenvivint (ICG-001)

>  <Synonyms> (99)
N/A

>  <Target> (99)
Apoptosis related,Epigenetic Reader Domain,Wnt/beta-catenin

>  <Form> (99)
free base

>  <CAS> (99)
780757-88-2 (relative stereochemistry); 847591-62-2 (absolute stereochemistry)

>  <URL> (99)
http://selleckchem.com/products/icg-001.html

$$$$
GSK1070916.cdx
csChFnd80/08072617182D

 38 42  0  0  0  0  0  0  0  0999 V2000
    8.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3117    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7117    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7117    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3117    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4093    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8093    3.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5068    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5068    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5497    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1497    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7573    7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903    4.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    5.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    5.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    3.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    4.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    5.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 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  1  0  0  0  0
 17 19  1  0  0  0  0
  6 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
 22 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (100)
100

>  <Formula> (100)
C30H33N7O

>  <MolWeight> (100)
507.62932

>  <Cat> (100)
S2740

>  <Name> (100)
GSK1070916

>  <Synonyms> (100)
N/A

>  <Target> (100)
Aurora Kinase

>  <Form> (100)
free base

>  <CAS> (100)
942918-07-2

>  <URL> (100)
http://selleckchem.com/products/gsk1070916.html

$$$$
TG101348.cdx
csChFnd80/08072617182D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2620    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    8.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    7.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    6.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   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
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3976    0.0000 N   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
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    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    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    2.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7903    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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 10  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (101)
101

>  <Formula> (101)
C27H36N6O3S

>  <MolWeight> (101)
524.67814

>  <Cat> (101)
S2736

>  <Name> (101)
Fedratinib (TG101348)

>  <Synonyms> (101)
SAR302503

>  <Target> (101)
Apoptosis related,c-RET,FLT3,JAK

>  <Form> (101)
free base

>  <CAS> (101)
936091-26-8

>  <URL> (101)
http://selleckchem.com/products/Fedratinib-SAR302503-TG101348.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (102)
102

>  <Formula> (102)
C24H26N2O4

>  <MolWeight> (102)
406.47424

>  <Cat> (102)
S1831

>  <Name> (102)
Carvedilol

>  <Synonyms> (102)
BM-14190, SKF 105517

>  <Target> (102)
Adrenergic Receptor

>  <Form> (102)
free base

>  <CAS> (102)
72956-09-3

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

$$$$
MK-5108.cdx
csChFnd80/08072617182D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4702    2.1000    0.0000 N   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
    9.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 N   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
    5.9074    2.0923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  1  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
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  2  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
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    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
   10.8951    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
  6 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  1  0  0  0
 17 23  1  6  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
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (103)
103

>  <Formula> (103)
C22H21ClFN3O3S

>  <MolWeight> (103)
461.9368432

>  <Cat> (103)
S2770

>  <Name> (103)
MK-5108 (VX-689)

>  <Synonyms> (103)
N/A

>  <Target> (103)
Aurora Kinase,Autophagy

>  <Form> (103)
free base

>  <CAS> (103)
1010085-13-8

>  <URL> (103)
http://selleckchem.com/products/mk-5108-vx-689.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    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
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   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
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    1.0573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  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 12  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 16  1  0  0  0  0
 13 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 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (104)
104

>  <Formula> (104)
C20H22ClN3O2

>  <MolWeight> (104)
371.86058

>  <Cat> (104)
S2627

>  <Name> (104)
Tubastatin A HCl

>  <Synonyms> (104)
TSA HCl

>  <Target> (104)
HDAC

>  <Form> (104)
Hydrochloride

>  <CAS> (104)
1310693-92-5

>  <URL> (104)
http://selleckchem.com/products/tubastatin-a-hcl.html

$$$$
Cephalomannine.cdx
csChFnd80/08072617182D

 61 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    6.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    5.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   11.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578    4.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7578    4.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4578    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7578    6.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578    6.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    7.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8578    5.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5578    6.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8578    7.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578    7.9179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6578    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9578    6.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7602    9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6554    7.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2554    7.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2578    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6578    3.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5554    9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578   10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602   11.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8529   10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578    4.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8201    6.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954    2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1954    2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5578    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5713    0.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9054    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    6.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8578    4.0931    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  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  6  0  0  0
  8 13  1  6  0  0  0
 14 10  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 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  2  0  0  0  0
 25 14  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 30 35  1  1  0  0  0
 34 36  1  1  0  0  0
 28 37  1  1  0  0  0
 31 38  1  1  0  0  0
 32 39  1  1  0  0  0
 38 39  1  0  0  0  0
 29 40  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 22 44  1  0  0  0  0
 27 44  1  0  0  0  0
 23 45  1  0  0  0  0
 22 46  1  1  0  0  0
 31 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 44 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 53 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 53  1  0  0  0  0
 23 60  1  0  0  0  0
 27 61  1  6  0  0  0
M  END
>  <Mol_ID> (105)
105

>  <Formula> (105)
C45H53NO14

>  <MolWeight> (105)
831.90062

>  <Cat> (105)
S2408

>  <Name> (105)
Cephalomannine

>  <Synonyms> (105)
Baccatin III

>  <Target> (105)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (105)
free base

>  <CAS> (105)
71610-00-9

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

$$$$
Paeoniflorin.cdx
csChFnd80/08072617182D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.0593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.8569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9709    8.2263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5786    8.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    7.0937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6543    6.7106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2237    7.9895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1833    8.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    6.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5884    8.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644    5.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    5.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8668    6.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0954    4.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4430    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1765    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    9.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    5.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    8.0260    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  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
 13  9  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 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
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 13  1  0  0  0  0
 14 24  1  1  0  0  0
 18 25  1  1  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  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
 15 34  1  1  0  0  0
 27 35  2  0  0  0  0
 17 36  1  6  0  0  0
 19 36  1  6  0  0  0
M  END
>  <Mol_ID> (106)
106

>  <Formula> (106)
C23H28O11

>  <MolWeight> (106)
480.46182

>  <Cat> (106)
S2410

>  <Name> (106)
Paeoniflorin (NSC 178886)

>  <Synonyms> (106)
NSC 178886,Peoniflorin

>  <Target> (106)
COX,HIF

>  <Form> (106)
free base

>  <CAS> (106)
23180-57-6

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

$$$$
WHI-P154.cdx
csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 N   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
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   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
    2.1000    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
    7.0000    1.2124    0.0000 N   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
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  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
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (107)
107

>  <Formula> (107)
C16H14BrN3O3

>  <MolWeight> (107)
376.20466

>  <Cat> (107)
S2867

>  <Name> (107)
WHI-P154

>  <Synonyms> (107)
N/A

>  <Target> (107)
EGFR,JAK

>  <Form> (107)
free base

>  <CAS> (107)
211555-04-3

>  <URL> (107)
http://selleckchem.com/products/whi-p154.html

$$$$
Forskolin.cdx
csChFnd80/08072617182D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   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
    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (108)
108

>  <Formula> (108)
C22H34O7

>  <MolWeight> (108)
410.50116

>  <Cat> (108)
S2449

>  <Name> (108)
Colforsin

>  <Synonyms> (108)
Forskolin, HL 362, Coleonol

>  <Target> (108)
Autophagy,cAMP,FXR

>  <Form> (108)
free base

>  <CAS> (108)
66575-29-9

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

$$$$
PF-562271.cdx
csChFnd80/08072617182D

 35 38  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 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
    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
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   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
    1.2124    2.8000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
   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
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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
   15.8807    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  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
 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
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 19 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (109)
109

>  <Formula> (109)
C21H20F3N7O3S

>  <MolWeight> (109)
507.4888096

>  <Cat> (109)
S2890

>  <Name> (109)
PF-562271

>  <Synonyms> (109)
PF-00562271

>  <Target> (109)
CDK,FAK,Pyk2

>  <Form> (109)
free base

>  <CAS> (109)
717907-75-0

>  <URL> (109)
http://selleckchem.com/products/pf-562271.html

$$$$
PF477736.cdx
csChFnd80/08072617182D

 31 35  0  0  0  0  0  0  0  0999 V2000
    7.2578    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2370    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0599    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3914    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3914    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0599    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5201    4.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5061    5.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    6.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007    6.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888    5.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912    6.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
  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
 12 15  2  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 10  2  0  0  0  0
 24 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  6  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (110)
110

>  <Formula> (110)
C22H25N7O2

>  <MolWeight> (110)
419.4796

>  <Cat> (110)
S2904

>  <Name> (110)
PF-477736

>  <Synonyms> (110)
PF-736, PF-00477736

>  <Target> (110)
Chk

>  <Form> (110)
free base

>  <CAS> (110)
952021-60-2

>  <URL> (110)
http://selleckchem.com/products/pf-477736.html

$$$$
Go 6983.cdx
csChFnd80/08072617182D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    6.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    7.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    8.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393   11.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067   10.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9393    9.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    9.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7719   10.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0988   11.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798   11.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102    7.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102    6.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7226    5.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9351    6.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9351    7.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7226    8.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1787    8.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558    7.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1787    5.9812    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
  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
 15 17  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  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  2  0  0  0  0
 11 20  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
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 26  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C26H26N4O3

>  <MolWeight> (111)
442.50964

>  <Cat> (111)
S2911

>  <Name> (111)
Go 6983

>  <Synonyms> (111)
GOE 6983, G? 6983

>  <Target> (111)
PKC

>  <Form> (111)
free base

>  <CAS> (111)
133053-19-7

>  <URL> (111)
http://selleckchem.com/products/go-6983.html

$$$$
IOX2.cdx
csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   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    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
  8 17  1  0  0  0  0
 12 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 18 19  1  0  0  0  0
  8 18  1  0  0  0  0
  9 25  2  0  0  0  0
 11 26  1  0  0  0  0
  6 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C19H16N2O5

>  <MolWeight> (112)
352.34074

>  <Cat> (112)
S2919

>  <Name> (112)
IOX2

>  <Synonyms> (112)
JICL38

>  <Target> (112)
HIF

>  <Form> (112)
free base

>  <CAS> (112)
931398-72-0

>  <URL> (112)
http://selleckchem.com/products/iox2.html

$$$$
Clevudine.cdx
csChFnd80/08072617182D

 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> (113)
113

>  <Formula> (113)
C10H13FN2O5

>  <MolWeight> (113)
260.2190232

>  <Cat> (113)
S3001

>  <Name> (113)
Clevudine

>  <Synonyms> (113)
Levovir,L-FMAU

>  <Target> (113)
DNA/RNA Synthesis

>  <Form> (113)
free base

>  <CAS> (113)
163252-36-6

>  <URL> (113)
http://selleckchem.com/products/clevudine-levovir.html

$$$$
aicar.cdx
csChFnd80/08072617182D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8045    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2045    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6371    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5045    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0404    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    5.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6241    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165    5.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0547    6.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C9H14N4O5

>  <MolWeight> (114)
258.23126

>  <Cat> (114)
S1802

>  <Name> (114)
AICAR (Acadesine)

>  <Synonyms> (114)
NSC105823, AICA Riboside

>  <Target> (114)
AMPK,Mitophagy

>  <Form> (114)
free base

>  <CAS> (114)
2627-69-2

>  <URL> (114)
http://selleckchem.com/products/Acadesine.html

$$$$
PF-06405761.cdx
csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.7386    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9437    1.5968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9347    4.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0438    2.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6340    5.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400    1.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.8004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    3.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    4.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    4.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  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  2  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  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 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C16H17N3O4S

>  <MolWeight> (115)
347.38888

>  <Cat> (115)
S1216

>  <Name> (115)
PFI-1 (PF-6405761)

>  <Synonyms> (115)
N/A

>  <Target> (115)
Epigenetic Reader Domain

>  <Form> (115)
free base

>  <CAS> (115)
1403764-72-6

>  <URL> (115)
http://selleckchem.com/products/pfl-1.html

$$$$
procaine hydrochloride.cdx
csChFnd80/08072617182D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (116)
116

>  <Formula> (116)
C13H21ClN2O2

>  <MolWeight> (116)
272.77104

>  <Cat> (116)
S4023

>  <Name> (116)
Procaine HCl

>  <Synonyms> (116)
Novocaine HCl

>  <Target> (116)
AChR,NMDAR,Sodium Channel

>  <Form> (116)
HCl

>  <CAS> (116)
51-05-8

>  <URL> (116)
http://selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
Tolcapone.cdx
csChFnd80/08072617182D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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    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
    1.2124    4.2000    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
    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
    1.2124    1.4000    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
    0.0000    3.5000    0.0000 O   0  5  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
  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
  7 11  1  0  0  0  0
  7 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
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (117)
117

>  <Formula> (117)
C14H11NO5

>  <MolWeight> (117)
273.24084

>  <Cat> (117)
S4021

>  <Name> (117)
Tolcapone

>  <Synonyms> (117)
Ro 40-7592

>  <Target> (117)
COMT,Histone Methyltransferase,Transferase

>  <Form> (117)
free base

>  <CAS> (117)
134308-13-7

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

$$$$
SC-514.cdx
csChFnd80/08072617182D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.6891    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    3.0050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572    1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.8787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    3.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  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
  6 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
C9H8N2OS2

>  <MolWeight> (118)
224.30262

>  <Cat> (118)
S4907

>  <Name> (118)
SC-514

>  <Synonyms> (118)
GK 01140

>  <Target> (118)
I¦ÊB/IKK

>  <Form> (118)
free base

>  <CAS> (118)
354812-17-2

>  <URL> (118)
http://selleckchem.com/products/sc-514.html

$$$$
Pirarubicin.cdx
csChFnd80/08072617182D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    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
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  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
    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
    6.0538    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4903    0.0000 C   0  0  2  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
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 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 19  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 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
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C32H37NO12

>  <MolWeight> (119)
627.63568

>  <Cat> (119)
S1393

>  <Name> (119)
Pirarubicin (NSC-333054)

>  <Synonyms> (119)
NSC-333054,THP

>  <Target> (119)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (119)
free base

>  <CAS> (119)
72496-41-4

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

$$$$
sodium phenylbutyrate.cdx
csChFnd80/08072617182D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (120)
120

>  <Formula> (120)
C10H11NaO2

>  <MolWeight> (120)
186.18291

>  <Cat> (120)
S4125

>  <Name> (120)
Sodium Phenylbutyrate

>  <Synonyms> (120)
4-PBA, 4-Phenylbutyric acid, NaPB

>  <Target> (120)
HDAC

>  <Form> (120)
Sodium Salt

>  <CAS> (120)
1716-12-7

>  <URL> (120)
http://selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
triclabendazole.cdx
csChFnd80/08072617182D

 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
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.6625    0.0000 N   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
   12.0239    2.7951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7215    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C14H9Cl3N2OS

>  <MolWeight> (121)
359.65806

>  <Cat> (121)
S4114

>  <Name> (121)
Triclabendazole

>  <Synonyms> (121)
CGA-89317,tcbz

>  <Target> (121)
Microtubule Associated

>  <Form> (121)
free base

>  <CAS> (121)
68786-66-3

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

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/08072617182D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    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
  8 10  1  0  0  0  0
  2 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 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
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C16H19N3O4S

>  <MolWeight> (122)
349.40476

>  <Cat> (122)
S2693

>  <Name> (122)
Resminostat

>  <Synonyms> (122)
RAS2410

>  <Target> (122)
HDAC

>  <Form> (122)
free base

>  <CAS> (122)
864814-88-0

>  <URL> (122)
http://selleckchem.com/products/resminostat-ras2410.html

$$$$
S4246.cdx
csChFnd80/08072617182D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C9H12ClNR

>  <MolWeight> (123)
169.65128

>  <Cat> (123)
S4246

>  <Name> (123)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (123)
SKF-385 HCl, Parnate,2-PCPA

>  <Target> (123)
MAO

>  <Form> (123)
Hydrochloride

>  <CAS> (123)
1986-47-6

>  <URL> (123)
http://selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Flufenamic acid.cdx
csChFnd80/08072617182D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C14H10F3NO2

>  <MolWeight> (124)
281.2299096

>  <Cat> (124)
S4268

>  <Name> (124)
Flufenamic acid

>  <Synonyms> (124)
N/A

>  <Target> (124)
Immunology & Inflammation related

>  <Form> (124)
free base

>  <CAS> (124)
530-78-9

>  <URL> (124)
http://selleckchem.com/products/flufenamic-acid.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/08072617182D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    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
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8528    1.3085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 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
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 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
M  END
>  <Mol_ID> (125)
125

>  <Formula> (125)
C25H35ClN4O2S

>  <MolWeight> (125)
491.089

>  <Cat> (125)
S4900

>  <Name> (125)
Tenovin-6

>  <Synonyms> (125)
N/A

>  <Target> (125)
Dehydrogenase,p53,Sirtuin

>  <Form> (125)
free base

>  <CAS> (125)
1011557-82-6

>  <URL> (125)
http://selleckchem.com/products/tenovin-6.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/08072617182D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    4.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C13H22ClN3O

>  <MolWeight> (126)
271.78628

>  <Cat> (126)
S4294

>  <Name> (126)
Procainamide HCl

>  <Synonyms> (126)
N/A

>  <Target> (126)
DNA Methyltransferase,Sodium Channel

>  <Form> (126)
Hydrochloride

>  <CAS> (126)
614-39-1

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

$$$$
Meclofenamate sodium.cdx
csChFnd80/08072617182D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C14H10Cl2NNaO2

>  <MolWeight> (127)
318.13047

>  <Cat> (127)
S4295

>  <Name> (127)
Meclofenamate Sodium

>  <Synonyms> (127)
CI 583

>  <Target> (127)
COX,FTO

>  <Form> (127)
Sodium Salt

>  <CAS> (127)
6385-02-0

>  <URL> (127)
http://selleckchem.com/products/meclofenamate-sodium.html

$$$$
Daptomycin.cdx
csChFnd80/08072617182D

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> (128)
128

>  <Formula> (128)
C72H101N17O26

>  <MolWeight> (128)
1620.67064

>  <Cat> (128)
S1373

>  <Name> (128)
Daptomycin (LY146032)

>  <Synonyms> (128)
Cubicin,LY146032

>  <Target> (128)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial,DNA/RNA Synthesis

>  <Form> (128)
free base

>  <CAS> (128)
103060-53-3

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

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/08072617182D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.5666   10.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   13.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   12.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   14.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3842    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1760    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8006    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842    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  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 11 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C25H31N7O6

>  <MolWeight> (129)
525.55694

>  <Cat> (129)
S2018

>  <Name> (129)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (129)
N/A

>  <Target> (129)
Aurora Kinase,FLT3,VEGFR

>  <Form> (129)
free base

>  <CAS> (129)
1291074-87-7

>  <URL> (129)
http://selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/08072617182D

 31 32  0  0  0  0  0  0  0  0999 V2000
    8.4322    8.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    7.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046    5.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7845    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    4.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1752    4.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3942    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6416    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8541    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0665    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7038    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7038    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9784    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   23.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
  7 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  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
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (130)
130

>  <Formula> (130)
C21H28Cl2N6O2

>  <MolWeight> (130)
467.39202

>  <Cat> (130)
S1096

>  <Name> (130)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (130)
N/A

>  <Target> (130)
HDAC

>  <Form> (130)
Dihydrochloride

>  <CAS> (130)
875320-31-3

>  <URL> (130)
http://selleckchem.com/products/JNJ-26481585.html

$$$$
Danthron.cdx
csChFnd80/08072617182D

 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> (131)
131

>  <Formula> (131)
C14H8O4

>  <MolWeight> (131)
240.21092

>  <Cat> (131)
S4561

>  <Name> (131)
Danthron

>  <Synonyms> (131)
chrysazin, Antrapurol

>  <Target> (131)
AMPK

>  <Form> (131)
free base

>  <CAS> (131)
117-10-2

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

$$$$
Pantoprazole sodium.cdx
csChFnd80/08072617182D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (132)
132

>  <Formula> (132)
C16H14F2N3NaO4S

>  <MolWeight> (132)
405.3516364

>  <Cat> (132)
S4538

>  <Name> (132)
Pantoprazole sodium

>  <Synonyms> (132)
SKF96022 sodium, BY-1023 sodium

>  <Target> (132)
ATPase,Proton Pump

>  <Form> (132)
Free Base

>  <CAS> (132)
138786-67-1

>  <URL> (132)
http://selleckchem.com/products/pantoprazole-sodium.html

$$$$

csChFnd80/08072617182D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (133)
133

>  <Formula> (133)
C20H28Cl3N3O3

>  <MolWeight> (133)
464.81362

>  <Cat> (133)
S4589

>  <Name> (133)
Amodiaquine dihydrochloride dihydrate

>  <Synonyms> (133)
N/A

>  <Target> (133)
Histone Methyltransferase,HNMT,Transferase

>  <Form> (133)
dihydrochloride dihydrate

>  <CAS> (133)
6398-98-7

>  <URL> (133)
http://selleckchem.com/products/amodiaquine-dihydrochloride-dihydrate.html

$$$$

csChFnd80/08072617182D

 49 50  0  0  0  0  0  0  0  0999 V2000
    7.5197    4.8341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2978    4.8341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    8.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    8.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3904    8.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    7.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    4.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    3.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8343    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5567    3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8715    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    8.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    7.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8356    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    4.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0019    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1504    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8543    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2797    3.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4840    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6869    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3723    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2064    3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9460    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5212    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6497    1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3723    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    8.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  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
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 36  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 41  1  0  0  0  0
 32 42  1  0  0  0  0
 33 38  1  0  0  0  0
 33 40  2  0  0  0  0
 34 37  1  0  0  0  0
 34 39  2  0  0  0  0
 35 43  1  0  0  0  0
 36 44  1  0  0  0  0
 37 38  2  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
M  END
>  <Mol_ID> (134)
134

>  <Formula> (134)
C42H50Cl2N2O3

>  <MolWeight> (134)
701.764

>  <Cat> (134)
S4635

>  <Name> (134)
Cyproheptadine hydrochloride sesquihydrate

>  <Synonyms> (134)
Periactin hydrochloride, Peritol

>  <Target> (134)
5-HT Receptor,SETD

>  <Form> (134)
hydrochloride sesquihydrate

>  <CAS> (134)
41354-29-4

>  <URL> (134)
https://www.selleckchem.com/products/cyproheptadine-hydrochloride-sesquihydrate.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/08072617182D

 18 19  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 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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   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
    9.6995    2.1000    0.0000 O   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  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (135)
135

>  <Formula> (135)
C13H8F2O3

>  <MolWeight> (135)
250.1976264

>  <Cat> (135)
S4609

>  <Name> (135)
Diflunisal

>  <Synonyms> (135)
Dolobid, Dolobis, Flovacil, Fluniget,MK-647

>  <Target> (135)
COX

>  <Form> (135)
free base

>  <CAS> (135)
22494-42-4

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

$$$$
S4715 Benzamide.cdx
csChFnd80/08072617182D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (136)
136

>  <Formula> (136)
C7H7NO

>  <MolWeight> (136)
121.13658

>  <Cat> (136)
S4715

>  <Name> (136)
Benzamide

>  <Target> (136)
PARP

>  <Form> (136)
free base

>  <CAS> (136)
55-21-0

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

$$$$
Pantoprazole.cdx
csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (137)
137

>  <Formula> (137)
C16H15F2N3O4S

>  <MolWeight> (137)
383.3698064

>  <Cat> (137)
S2105

>  <Name> (137)
Pantoprazole

>  <Synonyms> (137)
SKFSKF96022, BY-1023

>  <Target> (137)
ATPase,Proton Pump

>  <Form> (137)
free base

>  <CAS> (137)
102625-70-7

>  <URL> (137)
http://selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4710 Picolinamide.cdx
csChFnd80/08072617182D

  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    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (138)
138

>  <Formula> (138)
C6H6N2O

>  <MolWeight> (138)
122.12464

>  <Cat> (138)
S4710

>  <Name> (138)
Picolinamide

>  <Synonyms> (138)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (138)
PARP

>  <Form> (138)
free base

>  <CAS> (138)
1452-77-3

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

$$$$
MK4827.cdx
csChFnd80/08072617182D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   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
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 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 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C19H20N4O

>  <MolWeight> (139)
320.3883

>  <Cat> (139)
S2741

>  <Name> (139)
Niraparib (MK-4827)

>  <Target> (139)
Apoptosis related,PARP

>  <Form> (139)
Free Base

>  <CAS> (139)
1038915-60-4

>  <URL> (139)
http://selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/08072617182D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    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  1  0  0  0  0
 11 18  2  0  0  0  0
 12 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  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 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
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C36H30O16

>  <MolWeight> (140)
718.6138

>  <Cat> (140)
S4735

>  <Name> (140)
Salvianolic acid B

>  <Synonyms> (140)
Sal B, Lithospermate B, Lithospermic acid B

>  <Target> (140)
Sirtuin

>  <Form> (140)
free base

>  <CAS> (140)
121521-90-2

>  <URL> (140)
http://selleckchem.com/products/salvianolic-acid-b.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/08072617182D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6966    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9950    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  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
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  1  0  0  0
 29 33  1  0  0  0  0
 30 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
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 43  1  0  0  0  0
 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (141)
141

>  <Formula> (141)
C37H42Cl2N2O6

>  <MolWeight> (141)
681.64518

>  <Cat> (141)
S3609

>  <Name> (141)
Berbamine dihydrochloride

>  <Synonyms> (141)
BA, BBM

>  <Target> (141)
Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (141)
dihydrochloride

>  <CAS> (141)
6078-17-7

>  <URL> (141)
http://selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/08072617182D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (142)
142

>  <Formula> (142)
C11H8O3

>  <MolWeight> (142)
188.17942

>  <Cat> (142)
S3661

>  <Name> (142)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (142)
N/A

>  <Target> (142)
PKC

>  <Form> (142)
free base

>  <CAS> (142)
2348-82-5

>  <URL> (142)
http://selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3656 Piribedil.cdx
csChFnd80/08072617182D

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.9049    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2369    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2351    2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (143)
143

>  <Formula> (143)
C16H18N4O2

>  <MolWeight> (143)
298.33972

>  <Cat> (143)
S3656

>  <Name> (143)
Piribedil

>  <Synonyms> (143)
Trivastal, Trivastan

>  <Target> (143)
Adrenergic Receptor,Dopamine Receptor

>  <Form> (143)
free base

>  <CAS> (143)
3605-01-4

>  <URL> (143)
http://selleckchem.com/products/piribedil.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/08072617182D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    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  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (144)
144

>  <Formula> (144)
C6H14ClNO5

>  <MolWeight> (144)
215.63206

>  <Cat> (144)
S3694

>  <Name> (144)
Glucosamine hydrochloride

>  <Synonyms> (144)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (144)
Others

>  <Form> (144)
hydrochloride

>  <CAS> (144)
66-84-2

>  <URL> (144)
http://selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/08072617182D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    2.4488    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    0.9175    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
A   16
?xHCl?
A   17
?xH2O?
M  END
>  <Mol_ID> (145)
145

>  <Formula> (145)
C13H14N2R2

>  <MolWeight> (145)
198.26366

>  <Cat> (145)
S3639

>  <Name> (145)
Tacrine hydrochloride hydrate

>  <Synonyms> (145)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (145)
AChR,HNMT

>  <Form> (145)
hydrochloride hydrate

>  <CAS> (145)
206658-92-6

>  <URL> (145)
http://selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S4758 Crocin.cdx
csChFnd80/08072617182D

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.2378   10.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2182    9.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   11.1579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0413    8.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4433   12.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   10.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0980   12.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    9.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0459    7.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6560   13.2848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   11.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    6.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525   12.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   14.6497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6210    7.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    4.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0012   13.3071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9249   15.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4484   15.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109    6.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588   14.5693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2159   12.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9890   16.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3054   15.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2206   11.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9095    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344    2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3298    4.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    2.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    5.0016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7281    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    6.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9899    4.8889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8658    6.9552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3537    7.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2046    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9898    6.2090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9644    8.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4109    4.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1999    6.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6276    4.1977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6520    2.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9344    4.9177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7881    2.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1332    4.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9298    6.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0536    2.7454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7305    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3820    4.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2252    1.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    7.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    0.7984    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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
 11  6  1  1  0  0  0
  7 12  1  1  0  0  0
  7  9  1  0  0  0  0
  9 13  1  6  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 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  1  0  0  0  0
 16 21  1  6  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  1  0  0  0
 20 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  6  0  0  0
 24 28  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
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 45 43  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  6  0  0  0
 48 51  1  1  0  0  0
 48 52  1  0  0  0  0
 49 53  1  1  0  0  0
 49 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  6  0  0  0
 56 54  1  1  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  6  0  0  0
 59 62  1  0  0  0  0
 59 63  1  1  0  0  0
 60 64  1  1  0  0  0
 60 62  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 17 67  1  0  0  0  0
 41 68  1  0  0  0  0
M  END
>  <Mol_ID> (146)
146

>  <Formula> (146)
C44H64O24

>  <MolWeight> (146)
976.96456

>  <Cat> (146)
S4758

>  <Name> (146)
Crocin

>  <Synonyms> (146)
Alpha-Crocin, Gardenia Yellow

>  <Target> (146)
Apoptosis related

>  <Form> (146)
free base

>  <CAS> (146)
42553-65-1

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

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/08072617182D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (147)
147

>  <Formula> (147)
C11H12O5

>  <MolWeight> (147)
224.20998

>  <Cat> (147)
S3981

>  <Name> (147)
Sinapinic Acid

>  <Synonyms> (147)
Sinapic acid

>  <Target> (147)
ACE,HDAC

>  <Form> (147)
free base

>  <CAS> (147)
530-59-6

>  <URL> (147)
http://selleckchem.com/products/sinapinic-acid.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/08072617182D

 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> (148)
148

>  <Formula> (148)
C18H22O4

>  <MolWeight> (148)
302.36488

>  <Cat> (148)
S3984

>  <Name> (148)
Nordihydroguaiaretic acid (NDGA)

>  <Synonyms> (148)
N/A

>  <Target> (148)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HER2,IGF-1R,Lipoxygenase

>  <Form> (148)
free base

>  <CAS> (148)
500-38-9

>  <URL> (148)
http://selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2615    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    4.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8657    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728    2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9660    7.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2136    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
  8 10  1  1  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  2  0  0  0  0
 17 13  2  0  0  0  0
 18  3  2  0  0  0  0
 19 12  2  0  0  0  0
 20 15  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 23 15  1  0  0  0  0
 24 20  1  0  0  0  0
  7 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (149)
149

>  <Formula> (149)
C19H20O5

>  <MolWeight> (149)
328.3591

>  <Cat> (149)
S3819

>  <Name> (149)
Decursinol angelate

>  <Synonyms> (149)
N/A

>  <Target> (149)
PKC

>  <Form> (149)
free base

>  <CAS> (149)
130848-06-5

>  <URL> (149)
http://selleckchem.com/products/decursinol-angelate.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/08072617182D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    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
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (150)
150

>  <Formula> (150)
C17H26O4

>  <MolWeight> (150)
294.38594

>  <Cat> (150)
S3836

>  <Name> (150)
6-Gingerol

>  <Synonyms> (150)
N/A

>  <Target> (150)
Apoptosis related

>  <Form> (150)
free base

>  <CAS> (150)
23513-14-6

>  <URL> (150)
http://selleckchem.com/products/6-gingerol.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/08072617182D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  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 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  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
 30 32  1  0  0  0  0
 31 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
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (151)
151

>  <Formula> (151)
C40H58O4

>  <MolWeight> (151)
602.88612

>  <Cat> (151)
S3957

>  <Name> (151)
Gamma-Oryzanol

>  <Synonyms> (151)
N/A

>  <Target> (151)
DNA Methyltransferase

>  <Form> (151)
free base

>  <CAS> (151)
11042-64-1

>  <URL> (151)
http://selleckchem.com/products/gamma-oryzanol.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/08072617182D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (152)
152

>  <Formula> (152)
C21H22O4

>  <MolWeight> (152)
338.39698

>  <Cat> (152)
S3878

>  <Name> (152)
Bavachinin

>  <Synonyms> (152)
7-O-Methylbavachin

>  <Target> (152)
PPAR

>  <Form> (152)
free base

>  <CAS> (152)
19879-30-2

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

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/08072617182D

 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> (153)
153

>  <Formula> (153)
C24H26O6

>  <MolWeight> (153)
410.45964

>  <Cat> (153)
S3804

>  <Name> (153)
Alpha-Mangostin

>  <Synonyms> (153)
N/A

>  <Target> (153)
Dehydrogenase,STING

>  <Form> (153)
free base

>  <CAS> (153)
6147-11-1

>  <URL> (153)
http://selleckchem.com/products/alpha-mangostin.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/08072617182D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6325    4.9289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6263    3.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8359    2.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0574    4.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2654    5.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.8968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4490    3.5006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8595    3.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8789    4.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    5.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4354    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2162    1.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7242    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    3.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    7.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    6.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    2.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    5.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357    2.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6422    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    4.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  1  7  1  6  0  0  0
  1 15  1  0  0  0  0
  4  2  1  0  0  0  0
  2 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  1  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  6  1  0  0  0  0
  6 22  1  1  0  0  0
  6  7  1  0  0  0  0
  7 25  1  1  0  0  0
  8 18  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  6  0  0  0
 12 13  1  0  0  0  0
 13 24  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  6  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (154)
154

>  <Formula> (154)
C20H24O11

>  <MolWeight> (154)
440.39796

>  <Cat> (154)
S3781

>  <Name> (154)
Ginkgolide C

>  <Synonyms> (154)
BN-52022

>  <Target> (154)
MMP

>  <Form> (154)
free base

>  <CAS> (154)
15291-76-6

>  <URL> (154)
http://selleckchem.com/products/ginkgolide-c.html

$$$$
PP2.cdx
csChFnd80/08072617182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    8.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    8.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    7.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   10.2356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (155)
155

>  <Formula> (155)
C15H16ClN5

>  <MolWeight> (155)
301.77404

>  <Cat> (155)
S7008

>  <Name> (155)
PP2

>  <Synonyms> (155)
AG 1879,AGL 1879

>  <Target> (155)
Src

>  <Form> (155)
free base

>  <CAS> (155)
172889-27-9

>  <URL> (155)
http://selleckchem.com/products/pp2.html

$$$$
EPZ004777.cdx
csChFnd80/08072617182D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.4479    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    4.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    3.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    4.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315    4.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8573    5.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1409    4.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6995    6.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8253    7.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    7.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2667    5.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6017    5.1262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4153    6.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5831    7.3914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2552    6.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0047    8.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8152    6.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0453    3.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3326    9.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3211   10.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1725    9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5507    8.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7574    9.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7459   10.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5277   11.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5162   12.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  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
  9 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
  4 16  2  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 19  1  1  0  0  0
 28 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 28  1  0  0  0  0
 31 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 32  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (156)
156

>  <Formula> (156)
C28H41N7O4

>  <MolWeight> (156)
539.66964

>  <Cat> (156)
S7353

>  <Name> (156)
EPZ004777

>  <Synonyms> (156)
N/A

>  <Target> (156)
Apoptosis related,DOT1,Histone Methyltransferase

>  <Form> (156)
free base

>  <CAS> (156)
1338466-77-5

>  <URL> (156)
http://selleckchem.com/products/epz004777.html

$$$$
AGI5198.cdx
csChFnd80/08072617182D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  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
    7.2746    4.9000    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    3.6373    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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    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
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    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
   11.0583    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    6.1388    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
  8 10  2  0  0  0  0
  9 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
 13 18  1  0  0  0  0
 11 19  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  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
 22 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  2  0  0  0  0
 27 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
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (157)
157

>  <Formula> (157)
C27H31FN4O2

>  <MolWeight> (157)
462.5590432

>  <Cat> (157)
S7185

>  <Name> (157)
AGI-5198

>  <Synonyms> (157)
IDH-C35

>  <Target> (157)
Dehydrogenase

>  <Form> (157)
free base

>  <CAS> (157)
1355326-35-0

>  <URL> (157)
http://selleckchem.com/products/agi-5198.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/08072617182D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (158)
158

>  <Formula> (158)
C6H15NO9S

>  <MolWeight> (158)
277.2496

>  <Cat> (158)
S3850

>  <Name> (158)
Glucosamine sulfate

>  <Synonyms> (158)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (158)
Others

>  <Form> (158)
sulfate

>  <CAS> (158)
29031-19-4

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

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/08072617182D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    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  6  0  0  0
  3  9  1  1  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  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  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> (159)
159

>  <Formula> (159)
C20H16N2O5

>  <MolWeight> (159)
364.35144

>  <Cat> (159)
S3898

>  <Name> (159)
Hydroxy Camptothecine

>  <Synonyms> (159)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (159)
Topoisomerase

>  <Form> (159)
free base

>  <CAS> (159)
64439-81-2

>  <URL> (159)
http://selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/08072617182D

 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> (160)
160

>  <Formula> (160)
C10H12O2

>  <MolWeight> (160)
164.20108

>  <Cat> (160)
S4771

>  <Name> (160)
¦Â-thujaplicin

>  <Synonyms> (160)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (160)
DNA Methyltransferase

>  <Form> (160)
free base

>  <CAS> (160)
499-44-5

>  <URL> (160)
http://selleckchem.com/products/beta-thujaplicin.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/08072617182D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6380    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    6.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (161)
161

>  <Formula> (161)
C9H10N4O4

>  <MolWeight> (161)
238.2001

>  <Cat> (161)
S3988

>  <Name> (161)
Theophylline-7-acetic acid

>  <Synonyms> (161)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (161)
Adenosine Receptor

>  <Form> (161)
free base

>  <CAS> (161)
652-37-9

>  <URL> (161)
http://selleckchem.com/products/theophylline-7-acetic.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/08072617182D

 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> (162)
162

>  <Formula> (162)
C32H40O8

>  <MolWeight> (162)
552.6552

>  <Cat> (162)
S3832

>  <Name> (162)
Euphorbiasteroid

>  <Synonyms> (162)
Euphorbia factor L1

>  <Target> (162)
AMPK

>  <Form> (162)
free base

>  <CAS> (162)
28649-59-4

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

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/08072617182D

 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> (163)
163

>  <Formula> (163)
C25H36Cl2N2O3

>  <MolWeight> (163)
483.47094

>  <Cat> (163)
S5020

>  <Name> (163)
Tilorone dihydrochloride

>  <Synonyms> (163)
N/A

>  <Target> (163)
Antiviral,IFN

>  <Form> (163)
dihydrochloride

>  <CAS> (163)
27591-69-1

>  <URL> (163)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
Sodium valproate.cdx
csChFnd80/08072617182D

 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> (164)
164

>  <Formula> (164)
C8H15NaO2

>  <MolWeight> (164)
166.19327

>  <Cat> (164)
S1168

>  <Name> (164)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (164)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (164)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (164)
Sodium salt

>  <CAS> (164)
1069-66-5

>  <URL> (164)
http://selleckchem.com/products/Sodium-valproate.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/08072617182D

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    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    2.7951    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
   10.8909    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    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  1  0  0  0
  7  8  1  0  0  0  0
  1  9  1  1  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  1  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
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  6  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
  6 33  1  6  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
 11 36  1  6  0  0  0
 13 37  1  6  0  0  0
 12 38  1  1  0  0  0
 19 39  1  0  0  0  0
 23 40  2  0  0  0  0
 31 41  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
M  END
>  <Mol_ID> (165)
165

>  <Formula> (165)
C29H36O15

>  <MolWeight> (165)
624.58714

>  <Cat> (165)
S2323

>  <Name> (165)
Methyl-Hesperidin

>  <Synonyms> (165)
N/A

>  <Target> (165)
Akt,PKC

>  <Form> (165)
free base

>  <CAS> (165)
11013-97-1

>  <URL> (165)
http://selleckchem.com/products/Methyl-Hesperidin.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/08072617182D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.1148    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    5.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    5.6707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    7.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    7.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    7.5316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    8.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    9.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982    9.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    8.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    7.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    7.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026    6.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560    8.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446    7.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934    9.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536   10.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   10.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    9.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    8.8724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7283    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5283    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  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 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (166)
166

>  <Formula> (166)
C19H19ClN6O4S3

>  <MolWeight> (166)
527.03996

>  <Cat> (166)
S1154

>  <Name> (166)
SNS-314

>  <Synonyms> (166)
N/A

>  <Target> (166)
Aurora Kinase

>  <Form> (166)
Mesylate

>  <CAS> (166)
1057249-41-8

>  <URL> (166)
http://selleckchem.com/products/sns-314-mesylate.html

$$$$
ACY-1215.cdx
csChFnd80/08072617182D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  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
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (167)
167

>  <Formula> (167)
C24H27N5O3

>  <MolWeight> (167)
433.50288

>  <Cat> (167)
S8001

>  <Name> (167)
Ricolinostat (ACY-1215)

>  <Synonyms> (167)
Rocilinostat

>  <Target> (167)
Apoptosis related,HDAC

>  <Form> (167)
free base

>  <CAS> (167)
1316214-52-4

>  <URL> (167)
http://selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
Tenovin-1.cdx
csChFnd80/08072617182D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    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    1.3976    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
    4.8624    3.5049    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
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    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
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 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 15  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  2  0  0  0  0
M  END
>  <Mol_ID> (168)
168

>  <Formula> (168)
C20H23N3O2S

>  <MolWeight> (168)
369.48052

>  <Cat> (168)
S8000

>  <Name> (168)
Tenovin-1

>  <Synonyms> (168)
N/A

>  <Target> (168)
Dehydrogenase,p53,Sirtuin

>  <Form> (168)
free base

>  <CAS> (168)
380315-80-0

>  <URL> (168)
http://selleckchem.com/products/tenovin-1.html

$$$$
(+)-JQ1.cdx
csChFnd80/08072617182D

 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> (169)
169

>  <Formula> (169)
C23H25ClN4O2S

>  <MolWeight> (169)
456.9882

>  <Cat> (169)
S7110

>  <Name> (169)
(+)-JQ1

>  <Synonyms> (169)
N/A

>  <Target> (169)
Autophagy,Epigenetic Reader Domain,NSD,Target Protein Ligand

>  <Form> (169)
free base

>  <CAS> (169)
1268524-70-4

>  <URL> (169)
http://selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/08072617182D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.9570    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956    3.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    5.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    5.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972    6.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    6.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845    7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809    8.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    7.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4796    7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881    6.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5886    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2795    7.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5705    8.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1737    8.7841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751    9.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    9.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    7.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    9.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    3.1160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  3  1  0  0  0  0
  6 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
 14 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
 16 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
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C24H28ClN5O2

>  <MolWeight> (170)
453.96442

>  <Cat> (170)
S7070

>  <Name> (170)
GSK J4 HCl (GSKJ4 HCl)

>  <Synonyms> (170)
N/A

>  <Target> (170)
Histone Demethylase,JMJD

>  <Form> (170)
Hydrochloride

>  <CAS> (170)
1797983-09-5

>  <URL> (170)
http://selleckchem.com/products/gsk-j4-hcl.html

$$$$
Zebularine.cdx
csChFnd80/08072617182D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    2.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5647    2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3085    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    3.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    5.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  1  0  0  0
  1  4  1  1  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
 11 16  2  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C9H12N2O5

>  <MolWeight> (171)
228.20198

>  <Cat> (171)
S7113

>  <Name> (171)
Zebularine (NSC 309132)

>  <Synonyms> (171)
4-Deoxyuridine

>  <Target> (171)
DNA Methyltransferase

>  <Form> (171)
free base

>  <CAS> (171)
3690-10-6

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

$$$$
AZD 2461.cdx
csChFnd80/08072617182D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 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
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   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
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.3368    0.0000    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
  7 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
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (172)
172

>  <Formula> (172)
C22H22FN3O3

>  <MolWeight> (172)
395.4267832

>  <Cat> (172)
S7029

>  <Name> (172)
AZD2461

>  <Synonyms> (172)
N/A

>  <Target> (172)
PARP

>  <Form> (172)
free base

>  <CAS> (172)
1174043-16-3

>  <URL> (172)
http://selleckchem.com/products/azd2461.html

$$$$
CPI-169.cdx
csChFnd80/08072617182D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.2541    2.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4279    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0483    3.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    4.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7608    6.7038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4042    7.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    7.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    8.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    7.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    6.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    8.0876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    9.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    7.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    6.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6173    5.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4947    2.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925    1.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7956    3.1209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8942    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1950    2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2936    1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5944    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7967    3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6981    4.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3973    4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2987    5.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0913    0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7905    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0975    4.3231    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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  1  0  0  0  0
 18 22  2  0  0  0  0
  8 23  1  0  0  0  0
  7 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  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  1  0  0  0  0
 33 28  1  0  0  0  0
 33 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C27H36N4O5S

>  <MolWeight> (173)
528.66354

>  <Cat> (173)
S7616

>  <Name> (173)
CPI-169

>  <Synonyms> (173)
N/A

>  <Target> (173)
EZH1/2,Histone Methyltransferase

>  <Form> (173)
free base

>  <CAS> (173)
1450655-76-1

>  <URL> (173)
http://selleckchem.com/products/cpi-169.html

$$$$
BI-847325.cdx
csChFnd80/08072617182D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2436    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    5.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    3.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8229    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    5.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4311    6.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    7.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7958    6.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    9.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9934   10.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1914    8.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1282    7.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2269    8.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2180    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5963    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0289    9.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0921   10.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7227   10.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2901    9.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5233   12.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8879   12.5393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8214   11.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3190   13.8661    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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 12 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
  8 26  2  0  0  0  0
 18 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 18  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C29H28N4O2

>  <MolWeight> (174)
464.55822

>  <Cat> (174)
S7843

>  <Name> (174)
BI-847325

>  <Synonyms> (174)
N/A

>  <Target> (174)
Aurora Kinase,MEK

>  <Form> (174)
free base

>  <CAS> (174)
1207293-36-4

>  <URL> (174)
http://selleckchem.com/products/bi-847325.html

$$$$
AMI-1.cdx
csChFnd80/08072617182D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4927    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
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    7.6879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0905    9.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4399    9.4083    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   17.1245    7.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  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 21  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 32  2  0  0  0  0
 12 33  2  0  0  0  0
 12 34  2  0  0  0  0
 12 35  1  0  0  0  0
 30 31  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
C21H14N2Na2O9S2

>  <MolWeight> (175)
548.4534

>  <Cat> (175)
S7884

>  <Name> (175)
AMI-1

>  <Synonyms> (175)
N/A

>  <Target> (175)
Histone Methyltransferase,PRMT

>  <Form> (175)
disodium salt

>  <CAS> (175)
20324-87-2

>  <URL> (175)
http://selleckchem.com/products/ami-1.html

$$$$
GSK503.cdx
csChFnd80/08072617182D

 39 43  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 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
    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
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    6.7326    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
   12.6745    8.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7410    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0392    2.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   12.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   13.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   12.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    9.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   13.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490   13.2879    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  7  1  0  0  0  0
 10 13  1  0  0  0  0
  5 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
 16 20  1  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
 18 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
 25 27  1  0  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
 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 31  2  0  0  0  0
 32 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
M  END
>  <Mol_ID> (176)
176

>  <Formula> (176)
C31H38N6O2

>  <MolWeight> (176)
526.67242

>  <Cat> (176)
S7804

>  <Name> (176)
GSK503

>  <Synonyms> (176)
N/A

>  <Target> (176)
EZH1/2,Histone Methyltransferase

>  <Form> (176)
free base

>  <CAS> (176)
1346572-63-1

>  <URL> (176)
http://selleckchem.com/products/gsk503.html

$$$$
Oltipraz.cdx
csChFnd80/08072617182D

 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> (177)
177

>  <Formula> (177)
C8H6N2S3

>  <MolWeight> (177)
226.34164

>  <Cat> (177)
S7864

>  <Name> (177)
Oltipraz

>  <Synonyms> (177)
N/A

>  <Target> (177)
Nrf2

>  <Form> (177)
free base

>  <CAS> (177)
64224-21-1

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

$$$$
FLLL32.cdx
csChFnd80/08072617182D

 34 36  0  0  0  0  0  0  0  0999 V2000
    8.4786    2.1000    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
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3905    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3905    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5000    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 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
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7 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
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (178)
178

>  <Formula> (178)
C28H32O6

>  <MolWeight> (178)
464.55008

>  <Cat> (178)
S7259

>  <Name> (178)
FLLL32

>  <Synonyms> (178)
N/A

>  <Target> (178)
IFN,Interleukins,JAK

>  <Form> (178)
free base

>  <CAS> (178)
1226895-15-3

>  <URL> (178)
http://selleckchem.com/products/flll32.html

$$$$
CPI-360.cdx
csChFnd80/08072617182D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1986    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5680    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    5.1544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7493    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    5.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    4.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1798    4.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7492    5.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9263    6.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    6.5797    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
  3  7  2  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  6  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 32  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
>  <Mol_ID> (179)
179

>  <Formula> (179)
C25H31N3O4

>  <MolWeight> (179)
437.53134

>  <Cat> (179)
S7656

>  <Name> (179)
CPI-360

>  <Synonyms> (179)
N/A

>  <Target> (179)
EZH1/2,Histone Methyltransferase

>  <Form> (179)
free base

>  <CAS> (179)
1802175-06-9

>  <URL> (179)
http://selleckchem.com/products/cpi-360.html

$$$$
GSK2801.cdx
csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0303    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3997    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    5.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    6.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8308    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246    8.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920    7.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3317    5.2183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6964    5.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3418    4.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6941    3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 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
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (180)
180

>  <Formula> (180)
C20H21NO4S

>  <MolWeight> (180)
371.45004

>  <Cat> (180)
S7231

>  <Name> (180)
GSK2801

>  <Synonyms> (180)
N/A

>  <Target> (180)
Epigenetic Reader Domain

>  <Form> (180)
free base

>  <CAS> (180)
1619994-68-1

>  <URL> (180)
http://selleckchem.com/products/gsk2801.html

$$$$
SirReal2.cdx
csChFnd80/08072617182D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    4.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    6.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731    6.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4960    7.3435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    7.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    7.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4577    5.9182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6729    6.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1035    8.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7112    8.3298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9264    9.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4195    4.4929    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
 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 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (181)
181

>  <Formula> (181)
C22H20N4OS2

>  <MolWeight> (181)
420.5504

>  <Cat> (181)
S7845

>  <Name> (181)
SirReal2

>  <Synonyms> (181)
N/A

>  <Target> (181)
Sirtuin

>  <Form> (181)
free base

>  <CAS> (181)
709002-46-0

>  <URL> (181)
http://selleckchem.com/products/sirreal2.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/08072617182D

 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> (182)
182

>  <Formula> (182)
C8H16O2

>  <MolWeight> (182)
144.21144

>  <Cat> (182)
S3944

>  <Name> (182)
Valproic acid (VPA)

>  <Synonyms> (182)
2-Propylvaleric Acid, Valproate

>  <Target> (182)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (182)
free base

>  <CAS> (182)
99-66-1

>  <URL> (182)
http://selleckchem.com/products/valproic-acid.html

$$$$
Bromosporine.cdx
csChFnd80/08072617182D

 28 30  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
    7.2746    0.0000    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
   10.9119    2.1000    0.0000 S   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
    9.9220    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    3.0899    0.0000 O   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
    8.4870    7.7000    0.0000 N   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
    9.5275    8.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    9.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657    9.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969    8.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   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
    3.6373    6.3000    0.0000 O   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
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  7 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  7  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
 19 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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (183)
183

>  <Formula> (183)
C17H20N6O4S

>  <MolWeight> (183)
404.4435

>  <Cat> (183)
S7233

>  <Name> (183)
Bromosporine

>  <Synonyms> (183)
N/A

>  <Target> (183)
Epigenetic Reader Domain

>  <Form> (183)
free base

>  <CAS> (183)
1619994-69-2

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

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.9828    8.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458    8.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8959    7.0133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2232    5.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    5.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    6.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    5.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    6.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    7.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    8.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2352   10.4452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1022    9.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841   10.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545   10.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    5.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    4.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    3.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    3.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1125    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5374    7.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250    5.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7498    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9623    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  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
  7 11  2  0  0  0  0
  6  8  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
  5 18  1  0  0  0  0
  3 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (184)
184

>  <Formula> (184)
C22H22ClN5O2

>  <MolWeight> (184)
423.89538

>  <Cat> (184)
S7189

>  <Name> (184)
Molibresib (I-BET-762)

>  <Synonyms> (184)
GSK525762, GSK525762A

>  <Target> (184)
Epigenetic Reader Domain

>  <Form> (184)
free base

>  <CAS> (184)
1260907-17-2

>  <URL> (184)
http://selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/08072617182D

 22 25  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
    4.5793    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
    3.2522    5.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    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
    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
    9.9234    6.4071    0.0000 Br  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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
 10 11  1  0  0  0  0
  8 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 16  2  0  0  0  0
 16 12  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 16  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  2  0  0  0  0
M  END
>  <Mol_ID> (185)
185

>  <Formula> (185)
C16H10BrN3O2

>  <MolWeight> (185)
356.1735

>  <Cat> (185)
S7198

>  <Name> (185)
BIO

>  <Synonyms> (185)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime, 6-Bromoindirubin-3'-oxime, MLS 2052

>  <Target> (185)
Apoptosis related,CDK,GSK-3,JAK

>  <Form> (185)
free base

>  <CAS> (185)
667463-62-9

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

$$$$
OAC1.cdx
csChFnd80/08072617182D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (186)
186

>  <Formula> (186)
C14H11N3O

>  <MolWeight> (186)
237.25664

>  <Cat> (186)
S7217

>  <Name> (186)
OAC1

>  <Synonyms> (186)
BAS 00287861

>  <Target> (186)
OCT

>  <Form> (186)
free base

>  <CAS> (186)
300586-90-7

>  <URL> (186)
http://selleckchem.com/products/oac1.html

$$$$
RGFP966.cdx
csChFnd80/08072617182D

 27 29  0  0  0  0  0  0  0  0999 V2000
   14.9843    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9843    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7719    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3470    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6217    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688    4.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    4.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    5.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    6.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    7.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    7.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    5.0087    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
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  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  1  0  0  0  0
 18 12  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C21H19FN4O

>  <MolWeight> (187)
362.4001632

>  <Cat> (187)
S7229

>  <Name> (187)
RGFP966

>  <Synonyms> (187)
N/A

>  <Target> (187)
HDAC

>  <Form> (187)
free base

>  <CAS> (187)
1396841-57-8

>  <URL> (187)
http://selleckchem.com/products/rgfp966.html

$$$$
ZM39923 HCl.cdx
csChFnd80/08072617182D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 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    6.3000    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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377    0.0634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 16  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
 20 25  2  0  0  0  0
 15 19  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (188)
188

>  <Formula> (188)
C23H26ClNO

>  <MolWeight> (188)
367.91164

>  <Cat> (188)
S8004

>  <Name> (188)
ZM 39923 HCl

>  <Synonyms> (188)
N/A

>  <Target> (188)
JAK

>  <Form> (188)
HCl

>  <CAS> (188)
1021868-92-7

>  <URL> (188)
http://selleckchem.com/products/zm-39923-hcl.html

$$$$
SGC 0946.cdx
csChFnd80/08072617182D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797    4.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5994    2.8791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9869    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6246    3.9110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6313    4.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0074    4.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    1.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6224    1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007    3.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2524    3.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0325    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6451    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9273    1.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1054    0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3570    1.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4306    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6779    3.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224    6.1518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 28 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 28  1  0  0  0  0
 31 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 32  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (189)
189

>  <Formula> (189)
C28H40BrN7O4

>  <MolWeight> (189)
618.5657

>  <Cat> (189)
S7079

>  <Name> (189)
SGC 0946

>  <Synonyms> (189)
N/A

>  <Target> (189)
DOT1,Histone Methyltransferase

>  <Form> (189)
free base

>  <CAS> (189)
1561178-17-3

>  <URL> (189)
http://selleckchem.com/products/sgc-0946.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/08072617182D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.3410    6.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738    6.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518    7.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4906    8.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    8.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671    7.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    5.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    6.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    7.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    8.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062   10.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    3.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    1.3845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   10.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652   11.0566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    8.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    6.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    7.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    5.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    6.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    7.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    8.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   10.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   10.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4746    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4746    3.4844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871    1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    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
  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
  9 10  1  0  0  0  0
 10 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
 11 16  2  0  0  0  0
 11 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
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 28  1  0  0  0  0
 10 27  2  0  0  0  0
 24 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (190)
190

>  <Formula> (190)
C26H27N5O5S2

>  <MolWeight> (190)
553.65308

>  <Cat> (190)
S7207

>  <Name> (190)
Bisindolylmaleimide IX (Ro 31-8220 Mesylate)

>  <Synonyms> (190)
Bisindolylmaleimide IX Mesylate

>  <Target> (190)
PKC

>  <Form> (190)
Mesylate

>  <CAS> (190)
138489-18-6

>  <URL> (190)
http://selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
SGI-1027.cdx
csChFnd80/08072617182D

 35 39  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  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   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 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
   14.5492    4.9000    0.0000 N   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
   15.7617    2.8000    0.0000 N   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
   18.1865    4.2000    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
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  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
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (191)
191

>  <Formula> (191)
C27H23N7O

>  <MolWeight> (191)
461.51782

>  <Cat> (191)
S7276

>  <Name> (191)
SGI-1027

>  <Synonyms> (191)
DNA Methyltransferase Inhibitor II

>  <Target> (191)
Apoptosis related,DNA Methyltransferase

>  <Form> (191)
free base

>  <CAS> (191)
1020149-73-8

>  <URL> (191)
http://selleckchem.com/products/sgi-1027.html

$$$$
tacrine hydrochlorid.cdx
csChFnd80/08072617182D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.2758    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    4.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    4.3332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <Mol_ID> (192)
192

>  <Formula> (192)
C13H15ClN2

>  <MolWeight> (192)
234.7246

>  <Cat> (192)
S4357

>  <Name> (192)
Tacrine HCl

>  <Synonyms> (192)
N/A

>  <Target> (192)
AChR

>  <Form> (192)
hydrochlorid

>  <CAS> (192)
1684-40-8

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

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/08072617182D

 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> (193)
193

>  <Formula> (193)
C20H22N2O5

>  <MolWeight> (193)
370.39908

>  <Cat> (193)
S7295

>  <Name> (193)
Apabetalone (RVX-208)

>  <Synonyms> (193)
RVX-000222

>  <Target> (193)
Epigenetic Reader Domain

>  <Form> (193)
free base

>  <CAS> (193)
1044870-39-4

>  <URL> (193)
http://selleckchem.com/products/rvx-208.html

$$$$
XL019.cdx
csChFnd80/08072617182D

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6331    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0879    0.0000 C   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
    2.4207   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    7.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079    8.9597    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
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
 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
 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
  6 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
 32 33  1  0  0  0  0
 28 33  1  1  0  0  0
M  END
>  <Mol_ID> (194)
194

>  <Formula> (194)
C25H28N6O2

>  <MolWeight> (194)
444.52882

>  <Cat> (194)
S7036

>  <Name> (194)
XL019

>  <Synonyms> (194)
N/A

>  <Target> (194)
JAK

>  <Form> (194)
free base

>  <CAS> (194)
945755-56-6

>  <URL> (194)
http://selleckchem.com/products/xl019.html

$$$$
UNC1999.cdx
csChFnd80/08072617182D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.4558    5.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9517    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    4.2448    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
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    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  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 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
 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  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  2  0  0  0  0
 35 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (195)
195

>  <Formula> (195)
C33H43N7O2

>  <MolWeight> (195)
569.74022

>  <Cat> (195)
S7165

>  <Name> (195)
UNC1999

>  <Synonyms> (195)
N/A

>  <Target> (195)
Apoptosis related,Autophagy,EZH1/2,Histone Methyltransferase

>  <Form> (195)
free base

>  <CAS> (195)
1431612-23-5

>  <URL> (195)
http://selleckchem.com/products/unc1999.html

$$$$
JIB04 (NSC693627).cdx
csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   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
    4.8497    8.4000    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
    6.0622    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
    7.2746    9.8000    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    9.8000    0.0000 C   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
    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 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    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
  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  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
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C17H13ClN4

>  <MolWeight> (196)
308.76492

>  <Cat> (196)
S7281

>  <Name> (196)
JIB-04

>  <Synonyms> (196)
NSC 693627

>  <Target> (196)
Apoptosis related,Histone Demethylase,JMJD

>  <Form> (196)
free base

>  <CAS> (196)
199596-05-9

>  <URL> (196)
http://selleckchem.com/products/jib-04.html

$$$$
MM-102.cdx
csChFnd80/08072617182D

 48 50  0  0  0  0  0  0  0  0999 V2000
    8.6543   11.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2919   10.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4661    9.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5541   10.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0524   11.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4560    8.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937    7.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8083    9.1037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7983    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1506    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4359    6.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1405    7.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4928    7.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8552    9.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8652   10.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7213    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7112    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0635    4.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4259    5.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2074    9.5632    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3489    2.7046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1138    7.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615    7.0267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1037    6.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    8.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    8.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    4.9497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    7.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    5.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    3.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    5.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    6.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    8.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6543    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 12 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 12  1  0  0  0  0
 15 23  1  0  0  0  0
 20 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  6  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 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
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 35 42  1  0  0  0  0
 29 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
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (197)
197

>  <Formula> (197)
C35H49F2N7O4

>  <MolWeight> (197)
669.8048664

>  <Cat> (197)
S7265

>  <Name> (197)
MM-102

>  <Synonyms> (197)
HMTase Inhibitor IX

>  <Target> (197)
Histone Methyltransferase,MLL

>  <Form> (197)
free base

>  <CAS> (197)
1417329-24-8

>  <URL> (197)
http://selleckchem.com/products/mm-102.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/08072617182D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 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    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
   14.5492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C20H25N3O2

>  <MolWeight> (198)
339.4314

>  <Cat> (198)
S7292

>  <Name> (198)
RG2833 (RGFP109)

>  <Synonyms> (198)
N/A

>  <Target> (198)
HDAC

>  <Form> (198)
free base

>  <CAS> (198)
1215493-56-3

>  <URL> (198)
http://selleckchem.com/products/rg2833-rgfp109.html

$$$$
PF-562271.cdx
csChFnd80/08072617182D

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    2.9217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    4.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    5.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    4.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7443    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  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
 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
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 19 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (199)
199

>  <Formula> (199)
C21H21ClF3N7O3S

>  <MolWeight> (199)
543.9497496

>  <Cat> (199)
S7357

>  <Name> (199)
PF-562271 HCl

>  <Synonyms> (199)
N/A

>  <Target> (199)
CDK,FAK,Pyk2

>  <Form> (199)
Hydrochloride

>  <CAS> (199)
939791-41-0

>  <URL> (199)
http://selleckchem.com/products/pf-562271-hcl.html

$$$$
WZ4003.cdx
csChFnd80/08072617182D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.8497   11.9000    0.0000 N   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    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    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    9.8000    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
   12.1244   11.9000    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
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (200)
200

>  <Formula> (200)
C25H29ClN6O3

>  <MolWeight> (200)
496.98916

>  <Cat> (200)
S7317

>  <Name> (200)
WZ4003

>  <Synonyms> (200)
N/A

>  <Target> (200)
AMPK

>  <Form> (200)
free base

>  <CAS> (200)
1214265-58-3

>  <URL> (200)
http://selleckchem.com/products/wz4003.html

$$$$
SGC-CBP30.cdx
csChFnd80/08072617182D

 36 40  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    2.5965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    4.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    6.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    6.4843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9233    5.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    7.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5074    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3074    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7074    2.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3074    0.0918    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886    8.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    9.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844   10.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150   10.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    8.8562    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 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  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
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 13 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 13  1  0  0  0  0
M  END
>  <Mol_ID> (201)
201

>  <Formula> (201)
C28H33ClN4O3

>  <MolWeight> (201)
509.03962

>  <Cat> (201)
S7256

>  <Name> (201)
SGC-CBP30

>  <Synonyms> (201)
N/A

>  <Target> (201)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (201)
free base

>  <CAS> (201)
1613695-14-9

>  <URL> (201)
http://selleckchem.com/products/sgc-cbp30.html

$$$$
MK8745.cdx
csChFnd80/08072617182D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5905    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8273    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4579    6.2850    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
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (202)
202

>  <Formula> (202)
C20H19ClFN5OS

>  <MolWeight> (202)
431.9141632

>  <Cat> (202)
S7065

>  <Name> (202)
MK-8745

>  <Synonyms> (202)
N/A

>  <Target> (202)
Aurora Kinase

>  <Form> (202)
free base

>  <CAS> (202)
885325-71-3

>  <URL> (202)
http://selleckchem.com/products/mk-8745.html

$$$$
LM-3229 ME 0328.cdx
csChFnd80/08072617182D

 24 26  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 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
    4.8497    3.5000    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    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  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
M  END
>  <Mol_ID> (203)
203

>  <Formula> (203)
C19H19N3O2

>  <MolWeight> (203)
321.37306

>  <Cat> (203)
S7438

>  <Name> (203)
ME0328

>  <Synonyms> (203)
N/A

>  <Target> (203)
PARP

>  <Form> (203)
free base

>  <CAS> (203)
1445251-22-8

>  <URL> (203)
http://selleckchem.com/products/me0328.html

$$$$
UNC669.cdx
csChFnd80/08072617182D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (204)
204

>  <Formula> (204)
C15H20BrN3O

>  <MolWeight> (204)
338.2428

>  <Cat> (204)
S7373

>  <Name> (204)
UNC669

>  <Synonyms> (204)
N/A

>  <Target> (204)
Epigenetic Reader Domain

>  <Form> (204)
free base

>  <CAS> (204)
1314241-44-5

>  <URL> (204)
http://selleckchem.com/products/unc669.html

$$$$
OTX015.cdx
csChFnd80/08072617182D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6699    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    6.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    7.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5824    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    8.6669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210    6.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    7.6978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    6.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150    9.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   10.8213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    9.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   10.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202    7.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724    6.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    7.1691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598    5.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896    6.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6769    4.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6291    3.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9940    4.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4067    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4545    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9463    3.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    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  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  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
 15 16  2  0  0  0  0
 16 13  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 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
 21 22  1  0  0  0  0
  9 23  1  6  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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
>  <Mol_ID> (205)
205

>  <Formula> (205)
C25H22ClN5O2S

>  <MolWeight> (205)
491.99248

>  <Cat> (205)
S7360

>  <Name> (205)
Birabresib (OTX015)

>  <Synonyms> (205)
MK 8628

>  <Target> (205)
Epigenetic Reader Domain,NSD

>  <Form> (205)
free base

>  <CAS> (205)
202590-98-5

>  <URL> (205)
http://selleckchem.com/products/otx015.html

$$$$
LM-3267.cdx
csChFnd80/08072617182D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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> (206)
206

>  <Formula> (206)
C19H23N3O3

>  <MolWeight> (206)
341.40422

>  <Cat> (206)
S7473

>  <Name> (206)
Nexturastat A

>  <Synonyms> (206)
N/A

>  <Target> (206)
HDAC

>  <Form> (206)
free base

>  <CAS> (206)
1403783-31-2

>  <URL> (206)
http://selleckchem.com/products/nexturastat-a.html

$$$$
LM-3037 AGI-6780.cdx
csChFnd80/08072617182D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    9.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    9.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    8.0249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    7.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4000    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
    4.7124    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  3 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  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
 21 23  1  0  0  0  0
 12 27  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 30  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
M  END
>  <Mol_ID> (207)
207

>  <Formula> (207)
C21H18F3N3O3S2

>  <MolWeight> (207)
481.5111296

>  <Cat> (207)
S7241

>  <Name> (207)
AGI-6780

>  <Synonyms> (207)
N/A

>  <Target> (207)
Dehydrogenase

>  <Form> (207)
free base

>  <CAS> (207)
1432660-47-3

>  <URL> (207)
http://selleckchem.com/products/agi-6780.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/08072617182D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 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 N   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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (208)
208

>  <Formula> (208)
C6H9NO5

>  <MolWeight> (208)
175.13936

>  <Cat> (208)
S7483

>  <Name> (208)
DMOG

>  <Synonyms> (208)
Dimethyloxalylglycine

>  <Target> (208)
Autophagy,HIF,Hydroxylase

>  <Form> (208)
free base

>  <CAS> (208)
89464-63-1

>  <URL> (208)
http://selleckchem.com/products/dmog.html

$$$$
OG-L002.cdx
csChFnd80/08072617182D

 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> (209)
209

>  <Formula> (209)
C15H15NO

>  <MolWeight> (209)
225.2857

>  <Cat> (209)
S7237

>  <Name> (209)
OG-L002

>  <Synonyms> (209)
N/A

>  <Target> (209)
Histone Demethylase,LSD1

>  <Form> (209)
free base

>  <CAS> (209)
1357302-64-7

>  <URL> (209)
http://selleckchem.com/products/og-l002.html

$$$$
C646.cdx
csChFnd80/08072617182D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8087    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.5087    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8413    9.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    9.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   10.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571   11.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   10.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    9.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    8.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    6.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    6.9711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3814    8.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4182    9.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9587    5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273    4.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7081    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9991    4.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0865    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 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 12  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  2  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  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 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
 31 33  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (210)
210

>  <Formula> (210)
C24H19N3O6

>  <MolWeight> (210)
445.42416

>  <Cat> (210)
S7152

>  <Name> (210)
C646

>  <Synonyms> (210)
N/A

>  <Target> (210)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (210)
free base

>  <CAS> (210)
328968-36-1

>  <URL> (210)
http://selleckchem.com/products/c646.html

$$$$
UNC1215.cdx
csChFnd80/08072617182D

 39 44  0  0  0  0  0  0  0  0999 V2000
    8.2779    3.7834    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
    9.4904    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 C   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
    9.4904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    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
   16.7650    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9113    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9807    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0439    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.8834    0.0000 O   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
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.4834    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.4834    0.0000 N   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 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 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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 21  1  0  0  0  0
 14 26  2  0  0  0  0
  2 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 32 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 35  1  0  0  0  0
M  END
>  <Mol_ID> (211)
211

>  <Formula> (211)
C32H43N5O2

>  <MolWeight> (211)
529.71612

>  <Cat> (211)
S7088

>  <Name> (211)
UNC1215

>  <Synonyms> (211)
N/A

>  <Target> (211)
Epigenetic Reader Domain

>  <Form> (211)
free base

>  <CAS> (211)
1415800-43-9

>  <URL> (211)
http://selleckchem.com/products/nuc1215.html

$$$$
WIKI4.cdx
csChFnd80/08072617182D

 38 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    5.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    8.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    7.8720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    6.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    4.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7326    2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1045    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8134    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3552    0.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0894    5.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4818    5.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3047    6.5116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7352    7.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3429    7.9369    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
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  7  2  0  0  0  0
 10 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 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
 25 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 25  1  0  0  0  0
M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C29H23N5O3S

>  <MolWeight> (212)
521.58962

>  <Cat> (212)
S7490

>  <Name> (212)
WIKI4

>  <Synonyms> (212)
N/A

>  <Target> (212)
PARP,Wnt/beta-catenin

>  <Form> (212)
free base

>  <CAS> (212)
838818-26-1

>  <URL> (212)
http://selleckchem.com/products/wiki4.html

$$$$
IOX1.cdx
csChFnd80/08072617182D

 14 15  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 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    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
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C10H7NO3

>  <MolWeight> (213)
189.16748

>  <Cat> (213)
S7234

>  <Name> (213)
IOX1

>  <Synonyms> (213)
N/A

>  <Target> (213)
Histone Demethylase,JMJD

>  <Form> (213)
free base

>  <CAS> (213)
5852-78-8

>  <URL> (213)
http://selleckchem.com/products/iox1.html

$$$$
AZD1208.cdx
csChFnd80/08072617182D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.6081    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6703    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    6.4306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    9.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  1  0  0  0
  7 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  7  1  0  0  0  0
  6 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 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (214)
214

>  <Formula> (214)
C21H21N3O2S

>  <MolWeight> (214)
379.47534

>  <Cat> (214)
S7104

>  <Name> (214)
AZD1208

>  <Synonyms> (214)
N/A

>  <Target> (214)
Apoptosis related,Autophagy,Pim

>  <Form> (214)
free base

>  <CAS> (214)
1204144-28-4

>  <URL> (214)
http://selleckchem.com/products/azd-1208.html

$$$$
CX-6258 HCl .cdx
csChFnd80/08072617182D

 34 37  0  0  0  0  0  0  0  0999 V2000
    5.5195    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    3.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    4.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    5.3964    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
    9.1568    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4358    3.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3726    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6726    5.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032    5.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420    6.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4191    8.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8517    9.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191   10.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    9.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0191    8.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171    9.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129    7.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823    7.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761    6.3017    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1832    9.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9013    1.2195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  8  1  0  0  0  0
  7 15  2  0  0  0  0
 12 16  1  0  0  0  0
  5 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 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  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
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 30 32  1  0  0  0  0
 24 33  2  0  0  0  0
M  END
>  <Mol_ID> (215)
215

>  <Formula> (215)
C26H25Cl2N3O3

>  <MolWeight> (215)
498.401

>  <Cat> (215)
S7041

>  <Name> (215)
CX-6258 HCl

>  <Synonyms> (215)
N/A

>  <Target> (215)
Pim

>  <Form> (215)
Hydrochloride

>  <CAS> (215)
1353859-00-3

>  <URL> (215)
http://selleckchem.com/products/CX-6258.html

$$$$
XMD8-92.cdx
csChFnd80/08072617182D

 35 39  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 N   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    0.0000    0.0000 O   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
    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
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 N   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
    7.2746    9.8000    0.0000 N   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
    8.4870   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816    9.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    9.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5539   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465   12.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816   12.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701   14.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701    8.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8194   13.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7352    8.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1312    8.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7387   10.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9500   11.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 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 21  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  2  0  0  0  0
 25 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 26  1  0  0  0  0
M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C26H30N6O3

>  <MolWeight> (216)
474.5548

>  <Cat> (216)
S7525

>  <Name> (216)
XMD8-92

>  <Synonyms> (216)
N/A

>  <Target> (216)
Epigenetic Reader Domain,ERK

>  <Form> (216)
free base

>  <CAS> (216)
1234480-50-2

>  <URL> (216)
http://selleckchem.com/products/xmd8-92.html

$$$$
PI-1840.cdx
csChFnd80/08072617182D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4220    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5991    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1685    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3837    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8143    2.4116    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
  5 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
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 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 15  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
M  END
>  <Mol_ID> (217)
217

>  <Formula> (217)
C22H26N4O3

>  <MolWeight> (217)
394.46684

>  <Cat> (217)
S7462

>  <Name> (217)
PI-1840

>  <Synonyms> (217)
N/A

>  <Target> (217)
Proteasome

>  <Form> (217)
free base

>  <CAS> (217)
1401223-22-0

>  <URL> (217)
http://selleckchem.com/products/pi-1840.html

$$$$
CPI203 .cdx
csChFnd80/08072617182D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.3980    6.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    6.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    7.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    8.0910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    5.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    7.1933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9385    8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    8.6593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918    9.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161   10.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   10.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871    4.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    4.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5624    3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   10.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100    7.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6447    8.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    9.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0427    8.5896    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  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
  6 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 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
 19 22  1  0  0  0  0
 13 23  1  0  0  0  0
  8 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (218)
218

>  <Formula> (218)
C19H18ClN5OS

>  <MolWeight> (218)
399.89712

>  <Cat> (218)
S7304

>  <Name> (218)
CPI-203

>  <Synonyms> (218)
N/A

>  <Target> (218)
Epigenetic Reader Domain

>  <Form> (218)
free base

>  <CAS> (218)
1446144-04-2

>  <URL> (218)
http://selleckchem.com/products/cpi-203.html

$$$$
TMP269.cdx
csChFnd80/08072617182D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6277    4.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3625    4.3229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    1.8457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    4.2573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0180    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4104    6.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2333    7.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6638    9.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2715    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4486    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  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 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 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
 20 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
M  END
>  <Mol_ID> (219)
219

>  <Formula> (219)
C25H21F3N4O3S

>  <MolWeight> (219)
514.5194496

>  <Cat> (219)
S7324

>  <Name> (219)
TMP269

>  <Synonyms> (219)
N/A

>  <Target> (219)
HDAC

>  <Form> (219)
free base

>  <CAS> (219)
1314890-29-3

>  <URL> (219)
http://selleckchem.com/products/tmp269.html

$$$$
MG149.cdx
csChFnd80/08072617182D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 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
    1.2124    6.3000    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
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 11 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  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C22H28O3

>  <MolWeight> (220)
340.45592

>  <Cat> (220)
S7476

>  <Name> (220)
MG149

>  <Synonyms> (220)
Tip60 HAT inhibitor

>  <Target> (220)
Histone Acetyltransferase

>  <Form> (220)
free base

>  <CAS> (220)
1243583-85-8

>  <URL> (220)
http://selleckchem.com/products/mg149.html

$$$$
BAY 87-2243.cdx
csChFnd80/08072617182D

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.2499    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    4.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    8.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    9.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    7.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    9.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   10.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    2.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8183    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1877    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9534    2.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2801    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    0.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971    1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3495    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9823    3.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3893    3.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7211    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7612    4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1387    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0983    5.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5100    6.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8417    6.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1735    5.8085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4099    4.9085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2735    7.5720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 20 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 23  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 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C26H26F3N7O2

>  <MolWeight> (221)
525.5255496

>  <Cat> (221)
S7309

>  <Name> (221)
BAY 87-2243

>  <Synonyms> (221)
N/A

>  <Target> (221)
Ferroptosis,HIF,Mitochondrial Metabolism,ROS

>  <Form> (221)
Free Base

>  <CAS> (221)
1227158-85-1

>  <URL> (221)
http://selleckchem.com/products/bay-87-2243.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/08072617182D

 20 20  0  0  0  0  0  0  0  0999 V2000
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    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
    9.6995    3.5000    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (222)
222

>  <Formula> (222)
C15H22N2O3

>  <MolWeight> (222)
278.34678

>  <Cat> (222)
S7595

>  <Name> (222)
Santacruzamate A (CAY10683)

>  <Synonyms> (222)
N/A

>  <Target> (222)
HDAC

>  <Form> (222)
free base

>  <CAS> (222)
1477949-42-0

>  <URL> (222)
http://selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
filgotinib.cdx
csChFnd80/08072617182D

 30 34  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 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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    3.3124    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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 S   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
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    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
  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
  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
  4 13  2  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (223)
223

>  <Formula> (223)
C21H23N5O3S

>  <MolWeight> (223)
425.50402

>  <Cat> (223)
S7605

>  <Name> (223)
Filgotinib (GLPG0634)

>  <Synonyms> (223)
N/A

>  <Target> (223)
JAK

>  <Form> (223)
free base

>  <CAS> (223)
1206161-97-8

>  <URL> (223)
http://selleckchem.com/products/filgotinib.html

$$$$
PFI-3.cdx
csChFnd80/08072617182D

 24 27  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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    3.7900    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
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 11 16  1  1  0  0  0
 14 16  1  1  0  0  0
  7 17  2  0  0  0  0
  4 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (224)
224

>  <Formula> (224)
C19H19N3O2

>  <MolWeight> (224)
321.37306

>  <Cat> (224)
S7315

>  <Name> (224)
PFI-3

>  <Synonyms> (224)
N/A

>  <Target> (224)
Epigenetic Reader Domain

>  <Form> (224)
free base

>  <CAS> (224)
1819363-80-8

>  <URL> (224)
http://selleckchem.com/products/pfi-3.html

$$$$
Tasquinimod .cdx
csChFnd80/08072617182D

 29 31  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 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
    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
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    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
    3.6373    0.0000    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
    7.2746    3.5000    0.0000 N   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
    8.4870    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
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 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
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  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
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (225)
225

>  <Formula> (225)
C20H17F3N2O4

>  <MolWeight> (225)
406.3551896

>  <Cat> (225)
S7617

>  <Name> (225)
Tasquinimod

>  <Synonyms> (225)
ABR-215050

>  <Target> (225)
HDAC

>  <Form> (225)
free base

>  <CAS> (225)
254964-60-8

>  <URL> (225)
http://selleckchem.com/products/tasquinimod.html

$$$$
Anacardic Acid.cdx
csChFnd80/08072617182D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    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
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 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
M  END
>  <Mol_ID> (226)
226

>  <Formula> (226)
C22H36O3

>  <MolWeight> (226)
348.51944

>  <Cat> (226)
S7582

>  <Name> (226)
Anacardic Acid

>  <Synonyms> (226)
6-pentadecylsalicylic Acid

>  <Target> (226)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (226)
free base

>  <CAS> (226)
16611-84-0

>  <URL> (226)
http://selleckchem.com/products/anacardic-acid.html

$$$$
Splitomicin.cdx
csChFnd80/08072617182D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    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
    0.0000    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (227)
227

>  <Formula> (227)
C13H10O2

>  <MolWeight> (227)
198.2173

>  <Cat> (227)
S7593

>  <Name> (227)
Splitomicin

>  <Synonyms> (227)
N/A

>  <Target> (227)
HDAC

>  <Form> (227)
free base

>  <CAS> (227)
5690-03-9

>  <URL> (227)
http://selleckchem.com/products/splitomicin.html

$$$$
URMC-099.cdx
csChFnd80/08072617182D

 32 37  0  0  0  0  0  0  0  0999 V2000
    3.6873    8.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989    5.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    7.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    4.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.3998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    3.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136    8.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    7.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5370    8.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312    9.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195   10.5224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    9.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    8.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6884    9.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8619   10.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084    6.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3759    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141    4.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1847    4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1172    5.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6790    6.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8920    2.8014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2579    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3985    4.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  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 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <Mol_ID> (228)
228

>  <Formula> (228)
C27H27N5

>  <MolWeight> (228)
421.53678

>  <Cat> (228)
S7343

>  <Name> (228)
URMC-099

>  <Synonyms> (228)
N/A

>  <Target> (228)
Autophagy,Bcr-Abl,LRRK2,Mixed Lineage Kinase

>  <Form> (228)
free base

>  <CAS> (228)
1229582-33-5

>  <URL> (228)
http://selleckchem.com/products/urmc-099.html

$$$$
PFI-2.cdx
csChFnd80/08072617182D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    1.3315    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  2  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  2  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 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 17  1  0  0  0  0
M  END
>  <Mol_ID> (229)
229

>  <Formula> (229)
C23H25F4N3O3S

>  <MolWeight> (229)
499.5215128

>  <Cat> (229)
S7294

>  <Name> (229)
PFI-2 HCl

>  <Synonyms> (229)
N/A

>  <Target> (229)
Histone Methyltransferase,SETD

>  <Form> (229)
Hydrochloride

>  <CAS> (229)
1627607-87-7

>  <URL> (229)
http://selleckchem.com/products/pfi-2.html

$$$$
MI-3.cdx
csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.8876   11.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    9.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    9.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   11.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    9.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   10.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   11.6393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    2.6838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    2.6838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668   10.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668   11.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    9.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    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
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (230)
230

>  <Formula> (230)
C18H25N5S2

>  <MolWeight> (230)
375.5546

>  <Cat> (230)
S7619

>  <Name> (230)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (230)
N/A

>  <Target> (230)
Histone Methyltransferase,MLL

>  <Form> (230)
free base

>  <CAS> (230)
1271738-59-0

>  <URL> (230)
http://selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
G-749.cdx
csChFnd80/08072617182D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4249   10.5000    0.0000 N   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
    3.6373    8.4000    0.0000 N   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
    4.8497   10.5000    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
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 N   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
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    1.2124    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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  6  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  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 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  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
  2 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 28  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (231)
231

>  <Formula> (231)
C25H25BrN6O2

>  <MolWeight> (231)
521.409

>  <Cat> (231)
S7545

>  <Name> (231)
G-749

>  <Synonyms> (231)
N/A

>  <Target> (231)
FLT3

>  <Form> (231)
free base

>  <CAS> (231)
1457983-28-6

>  <URL> (231)
http://selleckchem.com/products/g-749.html

$$$$
GF 109203X(G 6850).cdx
csChFnd80/08072617182D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.1450    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    6.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    7.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043    8.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    8.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    7.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    7.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    8.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462   10.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   10.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   11.0316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1622    8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5994    7.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6662    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2958    6.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586    7.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7918    8.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1660    5.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    6.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    7.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    8.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365   10.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  9 10  1  0  0  0  0
 10 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
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  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
 17 30  1  0  0  0  0
 10 29  2  0  0  0  0
M  END
>  <Mol_ID> (232)
232

>  <Formula> (232)
C25H24N4O2

>  <MolWeight> (232)
412.48366

>  <Cat> (232)
S7208

>  <Name> (232)
Bisindolylmaleimide I (GF109203X)

>  <Synonyms> (232)
GO 6850

>  <Target> (232)
PKC

>  <Form> (232)
free base

>  <CAS> (232)
133052-90-1

>  <URL> (232)
http://selleckchem.com/products/gf109203x.html

$$$$
PJ34.cdx
csChFnd80/08072617182D

 23 24  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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 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    0.7000    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
    0.0000    0.0000    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
    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
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142    4.2576    0.0000 Cl  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
   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
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  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  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (233)
233

>  <Formula> (233)
C17H18ClN3O2

>  <MolWeight> (233)
331.79672

>  <Cat> (233)
S7300

>  <Name> (233)
PJ34 HCl

>  <Synonyms> (233)
N/A

>  <Target> (233)
PARP

>  <Form> (233)
Hydrochloride

>  <CAS> (233)
344458-15-7

>  <URL> (233)
http://selleckchem.com/products/pj34-hcl.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/08072617182D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1244    3.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 20 23  2  0  0  0  0
 20 24  2  0  0  0  0
  6 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 26  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (234)
234

>  <Formula> (234)
C20H28ClN7O3S

>  <MolWeight> (234)
481.99942

>  <Cat> (234)
S7634

>  <Name> (234)
Cerdulatinib (PRT062070) hydrochloride

>  <Synonyms> (234)
PRT2070 hydrochloride

>  <Target> (234)
JAK,Syk

>  <Form> (234)
hydrochloride

>  <CAS> (234)
1369761-01-2

>  <URL> (234)
http://selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.7665    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    4.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    7.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    9.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    9.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   11.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   11.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   11.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    9.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    9.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   10.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229   11.6793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   10.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4458   11.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458   11.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    2.7238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    2.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  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
  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 19  2  0  0  0  0
 21 24  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (235)
235

>  <Formula> (235)
C18H25N5S2

>  <MolWeight> (235)
375.5546

>  <Cat> (235)
S7618

>  <Name> (235)
MI-2 (Menin-MLL Inhibitor)

>  <Synonyms> (235)
N/A

>  <Target> (235)
Histone Methyltransferase,MLL

>  <Form> (235)
free base

>  <CAS> (235)
1271738-62-5

>  <URL> (235)
http://selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
DTP3.cdx
csChFnd80/08072617182D

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  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
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  1  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   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 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    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    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
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  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
   10.9119    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
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   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
   12.1244    4.9000    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
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  6  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
  5 22  2  0  0  0  0
  7 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  8 30  2  0  0  0  0
 10 31  1  6  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 32  1  0  0  0  0
 11 38  2  0  0  0  0
M  END
>  <Mol_ID> (236)
236

>  <Formula> (236)
C26H35N7O5

>  <MolWeight> (236)
525.6

>  <Cat> (236)
S7637

>  <Name> (236)
DTP3

>  <Synonyms> (236)
N/A

>  <Target> (236)
DNA/RNA Synthesis,JNK,NF-¦ÊB

>  <Form> (236)
free base

>  <CAS> (236)
1809784-29-9

>  <URL> (236)
http://selleckchem.com/products/dtp3.html

$$$$
SP2509.cdx
csChFnd80/08072617182D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.3368    2.8000    0.0000 S   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    2.8000    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
   16.9741    4.9000    0.0000 O   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
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    1.5876    0.0000 O   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
  5  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
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 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
 20 27  2  0  0  0  0
 20 28  2  0  0  0  0
 13 29  2  0  0  0  0
M  END
>  <Mol_ID> (237)
237

>  <Formula> (237)
C19H20ClN3O5S

>  <MolWeight> (237)
437.8972

>  <Cat> (237)
S7680

>  <Name> (237)
SP2509

>  <Synonyms> (237)
HCI-2509

>  <Target> (237)
Apoptosis related,Autophagy,Histone Demethylase,LSD1

>  <Form> (237)
free base

>  <CAS> (237)
1423715-09-6

>  <URL> (237)
http://selleckchem.com/products/sp2509.html

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/08072617182D

 31 34  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  1  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
    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
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 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
   12.1244    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
    9.6995    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
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    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
    6.0622    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    0.0000    9.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 23  1  1  0  0  0
  6 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
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (238)
238

>  <Formula> (238)
C25H23ClN2O3

>  <MolWeight> (238)
434.91472

>  <Cat> (238)
S7620

>  <Name> (238)
GSK1324726A (I-BET726)

>  <Synonyms> (238)
N/A

>  <Target> (238)
Epigenetic Reader Domain

>  <Form> (238)
free base

>  <CAS> (238)
1300031-52-0

>  <URL> (238)
http://selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
BRD4770.cdx
csChFnd80/08072617182D

 31 34  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
    7.3937    1.6674    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
    7.3937    3.9326    0.0000 N   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 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
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    0.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    6.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039    6.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7365    7.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7997    8.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  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
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 17 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 17  1  0  0  0  0
M  END
>  <Mol_ID> (239)
239

>  <Formula> (239)
C25H23N3O3

>  <MolWeight> (239)
413.46842

>  <Cat> (239)
S7591

>  <Name> (239)
BRD4770

>  <Synonyms> (239)
N/A

>  <Target> (239)
G9a/GLP,Histone Methyltransferase

>  <Form> (239)
free base

>  <CAS> (239)
1374601-40-7

>  <URL> (239)
http://selleckchem.com/products/brd4770.html

$$$$
PX-478 2HCl.cdx
csChFnd80/08072617182D

 22 20  0  0  0  0  0  0  0  0999 V2000
   25.5043    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5043    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7168    2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9292    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9292    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7168    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2919    2.8328    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.1417    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3541    4.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5665    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7790    4.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5665    7.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3541    3.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1444    3.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4890    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2651    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1176    5.8315    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.4811    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6896    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.5275    1.6599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   25.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
  7 14  1  0  0  0  0
  7 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
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (240)
240

>  <Formula> (240)
C13H20Cl4N2O3

>  <MolWeight> (240)
394.1215

>  <Cat> (240)
S7612

>  <Name> (240)
PX-478 2HCl

>  <Synonyms> (240)
N/A

>  <Target> (240)
Apoptosis related,HIF

>  <Form> (240)
dihydrochloride

>  <CAS> (240)
685898-44-6

>  <URL> (240)
http://selleckchem.com/products/px-478-2hcl.html

$$$$
Reversine.cdx
csChFnd80/08072617182D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (241)
241

>  <Formula> (241)
C21H27N7O

>  <MolWeight> (241)
393.48538

>  <Cat> (241)
S7588

>  <Name> (241)
Reversine

>  <Synonyms> (241)
N/A

>  <Target> (241)
Adenosine Receptor,Aurora Kinase

>  <Form> (241)
free base

>  <CAS> (241)
656820-32-5

>  <URL> (241)
http://selleckchem.com/products/reversine.html

$$$$
CAY10603.cdx
csChFnd80/08072617182D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.5570    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3668    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6689    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    3.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    2.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    5.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    4.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7667    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882    0.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9260    0.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9312    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5968    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0669    2.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3438    2.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4795    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7563    2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8920    3.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1688    2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3045    3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9258    4.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5813    2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7170    3.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5759    5.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9938    3.1253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1295    3.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 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 26  1  0  0  0  0
 20 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (242)
242

>  <Formula> (242)
C22H30N4O6

>  <MolWeight> (242)
446.4968

>  <Cat> (242)
S7596

>  <Name> (242)
CAY10603

>  <Synonyms> (242)
BML-281

>  <Target> (242)
HDAC

>  <Form> (242)
free base

>  <CAS> (242)
1045792-66-2

>  <URL> (242)
http://selleckchem.com/products/cay10603.html

$$$$
LMK-235.cdx
csChFnd80/08072617182D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 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 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
   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
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
  9 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
M  END
>  <Mol_ID> (243)
243

>  <Formula> (243)
C15H22N2O4

>  <MolWeight> (243)
294.34618

>  <Cat> (243)
S7569

>  <Name> (243)
LMK-235

>  <Synonyms> (243)
N/A

>  <Target> (243)
HDAC

>  <Form> (243)
free base

>  <CAS> (243)
1418033-25-6

>  <URL> (243)
http://selleckchem.com/products/lmk-235.html

$$$$
MS436.cdx
csChFnd80/08072617182D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.5932    3.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    3.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    4.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    4.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883    3.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4880    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8831    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5810    3.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9810    3.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6831    4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9853    6.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5853    6.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0783    4.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6764    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8898    7.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    3.6257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    3.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    5.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    1.2143    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 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
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (244)
244

>  <Formula> (244)
C18H17N5O3S

>  <MolWeight> (244)
383.42428

>  <Cat> (244)
S7305

>  <Name> (244)
MS436

>  <Synonyms> (244)
N/A

>  <Target> (244)
Epigenetic Reader Domain

>  <Form> (244)
free base

>  <CAS> (244)
1395084-25-9

>  <URL> (244)
http://selleckchem.com/products/ms436.html

$$$$
HPOB.cdx
csChFnd80/08072617182D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 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
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   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
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (245)
245

>  <Formula> (245)
C17H18N2O4

>  <MolWeight> (245)
314.33582

>  <Cat> (245)
S7278

>  <Name> (245)
HPOB

>  <Synonyms> (245)
N/A

>  <Target> (245)
HDAC

>  <Form> (245)
free base

>  <CAS> (245)
1429651-50-2

>  <URL> (245)
http://selleckchem.com/products/hpob.html

$$$$
ML234.cdx
csChFnd80/08072617182D

 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> (246)
246

>  <Formula> (246)
C21H23N3O2

>  <MolWeight> (246)
349.42622

>  <Cat> (246)
S7296

>  <Name> (246)
ML324

>  <Synonyms> (246)
N/A

>  <Target> (246)
CMV,Histone Demethylase,JMJD

>  <Form> (246)
free base

>  <CAS> (246)
1222800-79-4

>  <URL> (246)
http://selleckchem.com/products/ml324.html

$$$$
4SC-202.cdx
csChFnd80/08072617182D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.7437    3.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129    1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1677    3.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366    4.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    1.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    4.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452    5.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    4.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7473    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0146    7.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536    6.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    5.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273    6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3183    6.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9202    5.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1073    7.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4982    7.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1023    6.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4981    6.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898    7.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6858    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2900    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6880   10.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262    5.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867    3.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3009    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  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 12 30  2  0  0  0  0
 12 31  2  0  0  0  0
  9 32  1  0  0  0  0
M  END
>  <Mol_ID> (247)
247

>  <Formula> (247)
C23H21N5O3S

>  <MolWeight> (247)
447.50954

>  <Cat> (247)
S7555

>  <Name> (247)
Domatinostat (4SC-202)

>  <Synonyms> (247)
N/A

>  <Target> (247)
HDAC

>  <Form> (247)
free base

>  <CAS> (247)
910462-43-0

>  <URL> (247)
http://selleckchem.com/products/4sc-202.html

$$$$
OF-1.cdx
csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.5495    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    3.4927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8115    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2322    0.6976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933    2.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    4.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
 13 19  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  2  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  8 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (248)
248

>  <Formula> (248)
C17H18BrN3O4S

>  <MolWeight> (248)
440.31152

>  <Cat> (248)
S7681

>  <Name> (248)
OF-1

>  <Synonyms> (248)
N/A

>  <Target> (248)
Epigenetic Reader Domain

>  <Form> (248)
free base

>  <CAS> (248)
919973-83-4

>  <URL> (248)
http://selleckchem.com/products/of-1.html

$$$$
Salirasib.cdx
csChFnd80/08072617182D

 25 25  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
   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
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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  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
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 10 22  1  0  0  0  0
 14 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (249)
249

>  <Formula> (249)
C22H30O2S

>  <MolWeight> (249)
358.5374

>  <Cat> (249)
S7684

>  <Name> (249)
Salirasib

>  <Synonyms> (249)
Farnesylthiosalicylic acid, FTS

>  <Target> (249)
Autophagy,PPMTase,Ras

>  <Form> (249)
free base

>  <CAS> (249)
162520-00-5

>  <URL> (249)
http://selleckchem.com/products/salirasib.html

$$$$
UNC0379.cdx
csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.4528    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
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  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
 22 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 22  1  0  0  0  0
M  END
>  <Mol_ID> (250)
250

>  <Formula> (250)
C23H35N5O2

>  <MolWeight> (250)
413.5563

>  <Cat> (250)
S7570

>  <Name> (250)
UNC0379

>  <Synonyms> (250)
N/A

>  <Target> (250)
Histone Methyltransferase,SETD

>  <Form> (250)
free base

>  <CAS> (250)
1620401-82-2

>  <URL> (250)
http://selleckchem.com/products/unc0379.html

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/08072617182D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.9475    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.9475    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
  8  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
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C14H22Cl2N2

>  <MolWeight> (251)
289.24388

>  <Cat> (251)
S7574

>  <Name> (251)
GSK-LSD1 2HCl

>  <Synonyms> (251)
N/A

>  <Target> (251)
Histone Demethylase,LSD1

>  <Form> (251)
dihydrochloride

>  <CAS> (251)
2102933-95-7

>  <URL> (251)
http://selleckchem.com/products/gsk-lsd1-2hcl.html

$$$$
EPZ015666.cdx
csChFnd80/08072617182D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.1395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6266    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.7477    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
  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
  9 14  2  0  0  0  0
 12 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  8  1  0  0  0  0
M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C20H25N5O3

>  <MolWeight> (252)
383.4442

>  <Cat> (252)
S7748

>  <Name> (252)
EPZ015666 (GSK3235025)

>  <Synonyms> (252)
GSK3235025

>  <Target> (252)
Histone Methyltransferase,PRMT

>  <Form> (252)
free base

>  <CAS> (252)
1616391-65-1

>  <URL> (252)
http://selleckchem.com/products/epz015666.html

$$$$
SRT2104 (GSK2245840).cdx
csChFnd80/08072617182D

 36 41  0  0  0  0  0  0  0  0999 V2000
    6.4891   11.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   10.1618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455   10.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539   11.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066   12.3285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0774   11.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887    9.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   11.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342   13.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   13.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   12.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   11.3468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   10.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6425    7.7805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5782    9.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828    6.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9366    5.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7798    4.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1693    4.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7155    5.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    6.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519    5.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5965    6.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    5.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    4.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740    3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    5.9040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    4.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    3.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469    1.8311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663    2.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    0.4566    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  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  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
 17 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 22  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  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
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (253)
253

>  <Formula> (253)
C26H24N6O2S2

>  <MolWeight> (253)
516.63776

>  <Cat> (253)
S7792

>  <Name> (253)
SRT2104 (GSK2245840)

>  <Synonyms> (253)
N/A

>  <Target> (253)
Sirtuin

>  <Form> (253)
free base

>  <CAS> (253)
1093403-33-8

>  <URL> (253)
http://selleckchem.com/products/srt2104-gsk2245840.html

$$$$
BRD73954.cdx
csChFnd80/08072617182D

 21 22  0  0  0  0  0  0  0  0999 V2000
    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
    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
   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 N   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
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  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
  7 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
M  END
>  <Mol_ID> (254)
254

>  <Formula> (254)
C16H16N2O3

>  <MolWeight> (254)
284.30984

>  <Cat> (254)
S7726

>  <Name> (254)
BRD73954

>  <Synonyms> (254)
N/A

>  <Target> (254)
HDAC

>  <Form> (254)
free base

>  <CAS> (254)
1440209-96-0

>  <URL> (254)
http://selleckchem.com/products/brd73954.html

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/08072617182D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.9786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6159    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3413    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    4.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727    1.9583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    4.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    2.3250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    5.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    6.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    6.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    5.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    7.0116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0947    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
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  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 15  1  0  0  0  0
 18 13  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (255)
255

>  <Formula> (255)
C18H17Cl2FN4OS

>  <MolWeight> (255)
427.3231832

>  <Cat> (255)
S7521

>  <Name> (255)
Afuresertib (GSK2110183)

>  <Synonyms> (255)
N/A

>  <Target> (255)
Akt

>  <Form> (255)
free base

>  <CAS> (255)
1047644-62-1

>  <URL> (255)
http://selleckchem.com/products/afuresertib-gsk2110183.html

$$$$
BRD7552.cdx
csChFnd80/08072617182D

 51 56  0  0  0  0  0  0  0  0999 V2000
   10.8825    9.9012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8825    8.5012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0949    7.8012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3073    8.5012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3073    9.9012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0949   10.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742   10.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156   10.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    7.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    7.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156   11.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    9.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    4.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    3.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    4.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2231    2.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6154    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1849    3.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    6.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5914    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.7109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    9.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.9012    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  6  0  0  0
  2  9  1  6  0  0  0
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 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  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
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  7 51  1  0  0  0  0
M  END
>  <Mol_ID> (256)
256

>  <Formula> (256)
C33H33N3O15

>  <MolWeight> (256)
711.62622

>  <Cat> (256)
S7363

>  <Name> (256)
BRD7552

>  <Synonyms> (256)
N/A

>  <Target> (256)
Others

>  <Form> (256)
free base

>  <CAS> (256)
1137359-47-7

>  <URL> (256)
http://selleckchem.com/products/brd7552.html

$$$$
NU1025.cdx
csChFnd80/08072617182D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.2000    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
    0.0061    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    1.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    3.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (257)
257

>  <Formula> (257)
C9H8N2O2

>  <MolWeight> (257)
176.17202

>  <Cat> (257)
S7730

>  <Name> (257)
NU1025

>  <Synonyms> (257)
NSC 696807

>  <Target> (257)
PARP

>  <Form> (257)
free base

>  <CAS> (257)
90417-38-2

>  <URL> (257)
http://selleckchem.com/products/nu1025.html

$$$$
GSK J1.cdx
csChFnd80/08072617182D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.3142    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9473    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1556    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3638    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5720    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7802    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5720    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    8.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    9.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    6.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    6.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9248    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
  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
 16 18  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (258)
258

>  <Formula> (258)
C22H23N5O2

>  <MolWeight> (258)
389.45032

>  <Cat> (258)
S7581

>  <Name> (258)
GSK J1

>  <Synonyms> (258)
N/A

>  <Target> (258)
Histone Demethylase,JMJD

>  <Form> (258)
free base

>  <CAS> (258)
1373422-53-7

>  <URL> (258)
http://selleckchem.com/products/gsk-j1.html

$$$$
BG45.cdx
csChFnd80/08072617182D

 16 17  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 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
    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 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    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (259)
259

>  <Formula> (259)
C11H10N4O

>  <MolWeight> (259)
214.2233

>  <Cat> (259)
S7689

>  <Name> (259)
BG45

>  <Synonyms> (259)
N/A

>  <Target> (259)
HDAC

>  <Form> (259)
free base

>  <CAS> (259)
926259-99-6

>  <URL> (259)
http://selleckchem.com/products/bg45.html

$$$$
HTH-01-015.cdx
csChFnd80/08072617182D

 35 40  0  0  0  0  0  0  0  0999 V2000
    4.9506    9.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630    7.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630    9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    6.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    7.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4423    8.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700   10.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6235    6.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0196    6.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6271    7.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8384    8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8083    5.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2044    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8118    6.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0232    7.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585   11.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7078   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585    5.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    7.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    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  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  1  0  0  0  0
  2 23  1  0  0  0  0
  6 24  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  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  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 30  1  0  0  0  0
M  END
>  <Mol_ID> (260)
260

>  <Formula> (260)
C26H28N8O

>  <MolWeight> (260)
468.55352

>  <Cat> (260)
S7318

>  <Name> (260)
HTH-01-015

>  <Synonyms> (260)
N/A

>  <Target> (260)
AMPK

>  <Form> (260)
free base

>  <CAS> (260)
1613724-42-7

>  <URL> (260)
http://selleckchem.com/products/hth-01-015.html

$$$$
E3330.cdx
csChFnd80/08072617182D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    4.8497    9.8000    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   11.9000    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
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 C   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
    0.0000    8.4000    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
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   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
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   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
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  3  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 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
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
  4 27  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
M  END
>  <Mol_ID> (261)
261

>  <Formula> (261)
C21H30O6

>  <MolWeight> (261)
378.4593

>  <Cat> (261)
S7445

>  <Name> (261)
APX-3330

>  <Synonyms> (261)
E3330

>  <Target> (261)
DNA/RNA Synthesis,NF-¦ÊB

>  <Form> (261)
free base

>  <CAS> (261)
136164-66-4

>  <URL> (261)
http://selleckchem.com/products/e3330.html

$$$$
KC7F2.cdx
csChFnd80/08072617182D

 30 31  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 S   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
   13.3368    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 S   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
    3.6373    4.9000    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
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 O   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
   16.9741    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
  9 19  2  0  0  0  0
  9 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  2  0  0  0  0
 26 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
>  <Mol_ID> (262)
262

>  <Formula> (262)
C16H16Cl4N2O4S4

>  <MolWeight> (262)
570.38124

>  <Cat> (262)
S7946

>  <Name> (262)
KC7F2

>  <Synonyms> (262)
N/A

>  <Target> (262)
HIF

>  <Form> (262)
free base

>  <CAS> (262)
927822-86-4

>  <URL> (262)
http://selleckchem.com/products/kc7f2.html

$$$$
PFI-4.cdx
csChFnd80/08072617182D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    1.9484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    5.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8157    3.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 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
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 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 12  1  0  0  0  0
  8 28  2  0  0  0  0
M  END
>  <Mol_ID> (263)
263

>  <Formula> (263)
C21H24N4O3

>  <MolWeight> (263)
380.44026

>  <Cat> (263)
S7906

>  <Name> (263)
PFI-4

>  <Synonyms> (263)
N/A

>  <Target> (263)
Epigenetic Reader Domain

>  <Form> (263)
free base

>  <CAS> (263)
900305-37-5

>  <URL> (263)
http://selleckchem.com/products/pfi-4.html

$$$$
ASP015K.cdx
csChFnd80/08072617182D

 24 28  0  0  0  0  0  0  0  0999 V2000
    3.8859    6.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    5.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108    5.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108    6.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    7.4795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    7.2121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    6.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    4.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7356    5.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    3.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  2  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
    1.8586    0.3847    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5668    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    2.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  3 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 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 13  1  1  0  0  0
 14 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
>  <Mol_ID> (264)
264

>  <Formula> (264)
C18H22N4O2

>  <MolWeight> (264)
326.39288

>  <Cat> (264)
S7650

>  <Name> (264)
Peficitinib (ASP015K)

>  <Synonyms> (264)
JNJ-54781532

>  <Target> (264)
JAK

>  <Form> (264)
free base

>  <CAS> (264)
944118-01-8

>  <URL> (264)
http://selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

$$$$
GSK621.cdx
csChFnd80/08072617182D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2517    7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    8.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   10.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   12.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   10.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    9.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   12.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2091    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5785    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0111    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5070    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  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
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 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  8  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 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
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <Mol_ID> (265)
265

>  <Formula> (265)
C26H20ClN3O5

>  <MolWeight> (265)
489.9071

>  <Cat> (265)
S7898

>  <Name> (265)
GSK621

>  <Synonyms> (265)
N/A

>  <Target> (265)
AMPK

>  <Form> (265)
free base

>  <CAS> (265)
1346607-05-3

>  <URL> (265)
http://selleckchem.com/products/gsk621.html

$$$$
ORY-1001.cdx
csChFnd80/08072617182D

 19 19  0  0  0  0  0  0  0  0999 V2000
   14.3326    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3326    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5450    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7575    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7575    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5450    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9699    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1823    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8823    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5823    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7948    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0072    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2196    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2196    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0072    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7948    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.6166    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.6166    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  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
M  END
>  <Mol_ID> (266)
266

>  <Formula> (266)
C15H24Cl2N2

>  <MolWeight> (266)
303.27046

>  <Cat> (266)
S7795

>  <Name> (266)
Iadademstat (ORY-1001) 2HCl

>  <Synonyms> (266)
RG-6016

>  <Target> (266)
Histone Demethylase,LSD1

>  <Form> (266)
dihydrochloride

>  <CAS> (266)
1431326-61-2

>  <URL> (266)
http://selleckchem.com/products/ory-1001-rg-6016.html

$$$$
LM-3334 VX-509.cdx
csChFnd80/08072617182D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    3.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    3.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977    4.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    2.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    0.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    3.0973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8634    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750    2.3943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2880    3.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    1.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6961    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    2.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2880    4.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7221    3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9023    2.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1490    3.1597    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0433    1.3917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818    1.4605    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
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 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  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (267)
267

>  <Formula> (267)
C18H19F3N6O

>  <MolWeight> (267)
392.3782696

>  <Cat> (267)
S7541

>  <Name> (267)
Decernotinib (VX-509)

>  <Synonyms> (267)
N/A

>  <Target> (267)
JAK

>  <Form> (267)
free base

>  <CAS> (267)
944842-54-0

>  <URL> (267)
http://selleckchem.com/products/decernotinib-vx-509.html

$$$$
VX-11e (VTX-11e, Vertex-11e).cdx
csChFnd80/08072617182D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.7000    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
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  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
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    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
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    6.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    5.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    4.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521    6.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0979    4.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9208    3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    5.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0597    5.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3514    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1743    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5666    0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1360    2.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3131    3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5284    2.3165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
  9 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  9  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
 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 33  2  0  0  0  0
 33 26  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (268)
268

>  <Formula> (268)
C24H20Cl2FN5O2

>  <MolWeight> (268)
500.3523032

>  <Cat> (268)
S7709

>  <Name> (268)
VX-11e

>  <Synonyms> (268)
VTX-11e, Vertex-11e

>  <Target> (268)
ERK

>  <Form> (268)
free base

>  <CAS> (268)
896720-20-0

>  <URL> (268)
http://selleckchem.com/products/vx-11e.html

$$$$
NVP-TNKS656.cdx
csChFnd80/08072617182D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    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    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5946    3.4927    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  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 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 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 28  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (269)
269

>  <Formula> (269)
C27H34N4O5

>  <MolWeight> (269)
494.58266

>  <Cat> (269)
S7238

>  <Name> (269)
NVP-TNKS656

>  <Synonyms> (269)
N/A

>  <Target> (269)
PARP

>  <Form> (269)
free base

>  <CAS> (269)
1419949-20-4

>  <URL> (269)
http://selleckchem.com/products/nvp-tnks656.html

$$$$
FG-2216.cdx
csChFnd80/08072617182D

 19 20  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    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
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (270)
270

>  <Formula> (270)
C12H9ClN2O4

>  <MolWeight> (270)
280.66386

>  <Cat> (270)
S7979

>  <Name> (270)
FG-2216

>  <Synonyms> (270)
N/A

>  <Target> (270)
HIF

>  <Form> (270)
free base

>  <CAS> (270)
223387-75-5

>  <URL> (270)
http://selleckchem.com/products/fg-2216.html

$$$$
SGC707.cdx
csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    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    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
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   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
   13.4033    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 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
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (271)
271

>  <Formula> (271)
C16H18N4O2

>  <MolWeight> (271)
298.33972

>  <Cat> (271)
S7832

>  <Name> (271)
SGC707

>  <Synonyms> (271)
N/A

>  <Target> (271)
Histone Methyltransferase,PRMT

>  <Form> (271)
free base

>  <CAS> (271)
1687736-54-4

>  <URL> (271)
http://selleckchem.com/products/sgc707.html

$$$$
GSK2879552.cdx
csChFnd80/08072617182D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.4018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4391    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7391    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6515    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8597    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0680    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4928    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4928    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7010    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1217    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3341    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1217    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5424    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7506    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5424    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.0755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.0755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (272)
272

>  <Formula> (272)
C23H30Cl2N2O2

>  <MolWeight> (272)
437.4025

>  <Cat> (272)
S7796

>  <Name> (272)
GSK2879552 2HCl

>  <Synonyms> (272)
N/A

>  <Target> (272)
Histone Demethylase,LSD1

>  <Form> (272)
dihydrochloride

>  <CAS> (272)
1902123-72-1

>  <URL> (272)
http://selleckchem.com/products/gsk2879552-2hcl.html

$$$$
AZ6102.cdx
csChFnd80/08072617182D

 32 36  0  0  0  0  0  0  0  0999 V2000
    5.7917    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4912    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2787    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   10.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    6.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25  7  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 22 29  2  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 19 32  1  1  0  0  0
M  END
>  <Mol_ID> (273)
273

>  <Formula> (273)
C25H28N6O

>  <MolWeight> (273)
428.52942

>  <Cat> (273)
S7767

>  <Name> (273)
AZ6102

>  <Synonyms> (273)
AZ-6102

>  <Target> (273)
PPAR

>  <Form> (273)
free base

>  <CAS> (273)
1645286-75-4

>  <URL> (273)
http://selleckchem.com/products/az6102.html

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/08072617182D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    5.8674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    7.0000    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   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
    9.1041    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    5.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    4.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    4.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    5.7876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2941    6.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2941    4.7976    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
  4 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
 19 24  2  0  0  0  0
 19 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
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (274)
274

>  <Formula> (274)
C22H22F3N3O3S2

>  <MolWeight> (274)
497.5535896

>  <Cat> (274)
S7835

>  <Name> (274)
I-BRD9

>  <Synonyms> (274)
GSK602

>  <Target> (274)
Epigenetic Reader Domain

>  <Form> (274)
free base

>  <CAS> (274)
1714146-59-4

>  <URL> (274)
http://selleckchem.com/products/i-brd9-gsk602.html

$$$$
ETC-1002.cdx
csChFnd80/08072617182D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    3.6373    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
    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
    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
    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
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    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
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (275)
275

>  <Formula> (275)
C19H36O5

>  <MolWeight> (275)
344.48614

>  <Cat> (275)
S7953

>  <Name> (275)
ETC-1002

>  <Synonyms> (275)
Bempedoic acid, ESP-55016

>  <Target> (275)
AMPK,ATP-citrate lyase,LDL

>  <Form> (275)
free base

>  <CAS> (275)
738606-46-7

>  <URL> (275)
http://selleckchem.com/products/etc-1002.html

$$$$
A-366.cdx
csChFnd80/08072617182D

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.2779    3.7834    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
    9.4904    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 C   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
    9.4904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 O   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
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    1.9508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2817    4.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6461    6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3987    5.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2572    3.0834    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
  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 16  1  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  5  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 20  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (276)
276

>  <Formula> (276)
C19H27N3O2

>  <MolWeight> (276)
329.43658

>  <Cat> (276)
S7572

>  <Name> (276)
A-366

>  <Synonyms> (276)
N/A

>  <Target> (276)
G9a/GLP,Histone Methyltransferase

>  <Form> (276)
free base

>  <CAS> (276)
1527503-11-2

>  <URL> (276)
http://selleckchem.com/products/a-366.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/08072617182D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    7.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    5.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859    1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 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 24  1  0  0  0  0
 24 19  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
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (277)
277

>  <Formula> (277)
C26H28N4O4S

>  <MolWeight> (277)
492.58992

>  <Cat> (277)
S7625

>  <Name> (277)
Niraparib (MK-4827) tosylate

>  <Synonyms> (277)
Niraparib tosylate, MK 4827 tosylate, ZEJULA

>  <Target> (277)
Apoptosis related,PARP

>  <Form> (277)
4-?methylbenzen

>  <CAS> (277)
1038915-73-9

>  <URL> (277)
http://selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
LY333531.cdx
csChFnd80/08072617182D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.1134    7.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    7.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    9.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   10.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    9.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    9.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    9.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    6.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    6.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    5.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    4.7206    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.4330    5.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164    5.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    4.7709    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.4353    5.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9795    6.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    7.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    5.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7863    5.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7112    6.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2747    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9072    8.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    3.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444    3.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    1.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140    1.7545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5841    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3439    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7152    0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0776    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5852    2.5053    0.0000 Cl  0  0  0  0  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  1  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  9 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  9  1  0  0  0  0
 10 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
 16 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 17  1  0  0  0  0
 12 26  1  0  0  0  0
 15 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
 27 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (278)
278

>  <Formula> (278)
C28H29ClN4O3

>  <MolWeight> (278)
505.00786

>  <Cat> (278)
S7663

>  <Name> (278)
Ruboxistaurin (LY333531) HCl

>  <Synonyms> (278)
Ruboxistaurin hydrochloride,  LY333531 hydrochloride

>  <Target> (278)
PKC

>  <Form> (278)
hydrochloride

>  <CAS> (278)
169939-93-9

>  <URL> (278)
http://selleckchem.com/products/ly333531.html

$$$$
BMS-911543.cdx
csChFnd80/08072617182D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.8547    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2795    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2795    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    1.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    5.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    5.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    6.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3199    4.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7505    5.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    5.5190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4246    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6960    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9750    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9117    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2117    3.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8423    3.4419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2992    2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7792    5.0075    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
  8 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23  6  1  0  0  0  0
 23 24  1  0  0  0  0
  4 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  1  0  0  0  0
 30 26  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (279)
279

>  <Formula> (279)
C23H28N8O

>  <MolWeight> (279)
432.52142

>  <Cat> (279)
S7144

>  <Name> (279)
BMS-911543

>  <Target> (279)
JAK

>  <Form> (279)
free base

>  <CAS> (279)
1271022-90-2

>  <URL> (279)
http://selleckchem.com/products/bms-911543.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/08072617182D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2373    7.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    6.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    6.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9670    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    7.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    9.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    4.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9916    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4215    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   11.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (280)
280

>  <Formula> (280)
C26H40O5

>  <MolWeight> (280)
432.5928

>  <Cat> (280)
S4709

>  <Name> (280)
Latanoprost

>  <Synonyms> (280)
Xalatan, PhXA41, PHXA-41

>  <Target> (280)
GPR,Immunology & Inflammation related,RAR/RXR

>  <Form> (280)
Free Base

>  <CAS> (280)
130209-82-4

>  <URL> (280)
http://selleckchem.com/products/latanoprost.html

$$$$
OICR-9429.cdx
csChFnd80/08072617182D

 40 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    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
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    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
    6.0622    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    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
    8.4870    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  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
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
  9 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  9  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 34 35  1  0  0  0  0
 32 31  1  0  0  0  0
 32 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
>  <Mol_ID> (281)
281

>  <Formula> (281)
C29H32F3N5O3

>  <MolWeight> (281)
555.5912896

>  <Cat> (281)
S7833

>  <Name> (281)
OICR-9429

>  <Synonyms> (281)
N/A

>  <Target> (281)
Histone Methyltransferase,WDR5

>  <Form> (281)
free base

>  <CAS> (281)
1801787-56-3

>  <URL> (281)
http://selleckchem.com/products/oicr-9429.html

$$$$
EPZ020411.cdx
csChFnd80/08072617182D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.2085    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9085    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3085    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0085    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3085    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9085    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0085    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4391    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4795    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6919    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4008    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3376    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7070    2.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1396    1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6438    3.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0132    3.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9500    4.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3194    4.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2085    7.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8085    7.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8185    8.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8286    7.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8185    6.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4286    7.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7286    8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286    8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286   10.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286   11.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286   11.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286   10.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.4593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.4593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 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
  6 19  1  0  0  0  0
 20 19  1  1  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 20  1  0  0  0  0
 22 24  1  6  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 27  1  0  0  0  0
M  END
>  <Mol_ID> (282)
282

>  <Formula> (282)
C25H40Cl2N4O3

>  <MolWeight> (282)
515.5161

>  <Cat> (282)
S7820

>  <Name> (282)
EPZ020411 2HCl

>  <Synonyms> (282)
N/A

>  <Target> (282)
Histone Methyltransferase,PRMT

>  <Form> (282)
dihydrochloride

>  <CAS> (282)
2070015-25-5

>  <URL> (282)
http://selleckchem.com/products/epz020411.html

$$$$
YC-1.cdx
csChFnd80/08072617182D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3715    8.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    6.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    6.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    8.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    6.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    4.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5867    6.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5463    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9181    6.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2092    7.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1688    8.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373    8.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5491    0.0000 O   0  0  0  0  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
  2  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
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  9 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
  7 23  1  0  0  0  0
M  END
>  <Mol_ID> (283)
283

>  <Formula> (283)
C19H16N2O2

>  <MolWeight> (283)
304.34254

>  <Cat> (283)
S7958

>  <Name> (283)
Lificiguat (YC-1)

>  <Synonyms> (283)
N/A

>  <Target> (283)
Guanylate Cyclase,HIF

>  <Form> (283)
free base

>  <CAS> (283)
170632-47-0

>  <URL> (283)
http://selleckchem.com/products/lificiguat-yc-1.html

$$$$
CFI-400945.cdx
csChFnd80/08072617182D

 40 46  0  0  0  0  0  0  0  0999 V2000
    4.8282    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    2.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    2.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    4.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5845    2.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4074    3.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5845    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0172    5.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    6.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5130    8.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8824    8.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3150    9.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3782   10.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0088   10.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5762    9.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8109   12.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8741   13.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3067   14.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3699   15.5815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0005   15.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679   13.9590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5047   12.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   13.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025   16.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.9388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9157    0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    4.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    5.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    4.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    6.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777    8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    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  5  1  0  0  0  0
 10  2  1  6  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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  1  0  0  0
 22 27  1  1  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 10  1  0  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  1  0  0  0
 30 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 31  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  2  0  0  0  0
M  END
>  <Mol_ID> (284)
284

>  <Formula> (284)
C33H34N4O3

>  <MolWeight> (284)
534.64806

>  <Cat> (284)
S7552

>  <Name> (284)
CFI-400945

>  <Synonyms> (284)
N/A

>  <Target> (284)
PLK

>  <Form> (284)
free base

>  <CAS> (284)
1338806-73-7

>  <URL> (284)
http://selleckchem.com/products/cfi-400945.html

$$$$
A-196.cdx
csChFnd80/08072617182D

 24 27  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 N   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    7.0000    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
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   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
    7.3411    8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085   10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
  2 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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
 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
M  END
>  <Mol_ID> (285)
285

>  <Formula> (285)
C18H16Cl2N4

>  <MolWeight> (285)
359.25244

>  <Cat> (285)
S7983

>  <Name> (285)
A-196

>  <Synonyms> (285)
N/A

>  <Target> (285)
Histone Methyltransferase,SETD

>  <Form> (285)
free base

>  <CAS> (285)
1982372-88-2

>  <URL> (285)
http://selleckchem.com/products/a-196.html

$$$$
UNC0642.cdx
csChFnd80/08072617182D

 39 43  0  0  0  0  0  0  0  0999 V2000
    5.0373    4.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0956    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4650    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1650    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2282    2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.5900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    8.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 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
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (286)
286

>  <Formula> (286)
C29H44F2N6O2

>  <MolWeight> (286)
546.6954664

>  <Cat> (286)
S7230

>  <Name> (286)
UNC0642

>  <Synonyms> (286)
N/A

>  <Target> (286)
G9a/GLP,Histone Methyltransferase

>  <Form> (286)
free base

>  <CAS> (286)
1481677-78-4

>  <URL> (286)
http://selleckchem.com/products/unc0642.html

$$$$
S5209 Enoxacin Sesquihydrate.cdx
csChFnd80/08072617182D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0541    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    4.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9054    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7092    0.4160    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    0.0034    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
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  5 24  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (287)
287

>  <Formula> (287)
C15H17FN4O3R

>  <MolWeight> (287)
320.3188832

>  <Cat> (287)
S5209

>  <Name> (287)
Enoxacin Sesquihydrate

>  <Synonyms> (287)
Enoxacin hydrate

>  <Target> (287)
Bacterial

>  <Form> (287)
sesquihydrate

>  <CAS> (287)
84294-96-2

>  <URL> (287)
http://selleckchem.com/products/enoxacin-sesquihydrate.html

$$$$
S5269 J147.cdx
csChFnd80/08072617182D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    2.8000    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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  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
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  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
 16 22  1  0  0  0  0
  4 15  1  0  0  0  0
  1  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
>  <Mol_ID> (288)
288

>  <Formula> (288)
C18H17F3N2O2

>  <MolWeight> (288)
350.3349896

>  <Cat> (288)
S5269

>  <Name> (288)
J147

>  <Synonyms> (288)
N/A

>  <Target> (288)
MAO

>  <Form> (288)
free base

>  <CAS> (288)
1146963-51-0

>  <URL> (288)
http://selleckchem.com/products/j147.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/08072617182D

 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> (289)
289

>  <Formula> (289)
C10H16N5O8P

>  <MolWeight> (289)
365.236501

>  <Cat> (289)
S5284

>  <Name> (289)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (289)
5'-Adenylic acid, 5'-AMP

>  <Target> (289)
AMPK

>  <Form> (289)
hydrate

>  <CAS> (289)
18422-05-4

>  <URL> (289)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5262 UNC-926.cdx
csChFnd80/08072617182D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2125    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1067    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8250    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    1.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    5.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  8  5  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 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  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 19  1  0  0  0  0
  8 20  2  0  0  0  0
M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C16H21BrN2O

>  <MolWeight> (290)
337.25474

>  <Cat> (290)
S5262

>  <Name> (290)
UNC-926

>  <Synonyms> (290)
N/A

>  <Target> (290)
Epigenetic Reader Domain

>  <Form> (290)
free base

>  <CAS> (290)
1184136-10-4

>  <URL> (290)
http://selleckchem.com/products/unc-926.html

$$$$
S5449 3-Methoxybenzamide.cdx
csChFnd80/08072617182D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2184    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (291)
291

>  <Formula> (291)
C8H9NO2

>  <MolWeight> (291)
151.16256

>  <Cat> (291)
S5449

>  <Name> (291)
3-Methoxybenzamide

>  <Synonyms> (291)
3-MBA

>  <Target> (291)
Transferase

>  <Form> (291)
free base

>  <CAS> (291)
5813-86-5

>  <URL> (291)
http://selleckchem.com/products/3-methoxybenzamide.html

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/08072617182D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    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
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.1876    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
    0.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    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
    8.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (292)
292

>  <Formula> (292)
C12H9ClO2S

>  <MolWeight> (292)
252.71666

>  <Cat> (292)
S5438

>  <Name> (292)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (292)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (292)
HDAC

>  <Form> (292)
free base

>  <CAS> (292)
1623-93-4

>  <URL> (292)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/08072617182D

 30 33  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
    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
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    0.0000 O   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 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (293)
293

>  <Formula> (293)
C20H19NO8S

>  <MolWeight> (293)
433.43176

>  <Cat> (293)
S5440

>  <Name> (293)
Berberine Sulfate

>  <Synonyms> (293)
Umbellatine Sulfate

>  <Target> (293)
Bacterial

>  <Form> (293)
sulfate

>  <CAS> (293)
633-66-9

>  <URL> (293)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5445 AMI-1, free acid.cdx
csChFnd80/08072617182D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8451    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    1.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    5.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    3.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3353    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5483    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    4.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5483    3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7604    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9730    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9729    3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606    5.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1854    1.2169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3978    0.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4850    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8850    2.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  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  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (294)
294

>  <Formula> (294)
C21H16N2O9S2

>  <MolWeight> (294)
504.48974

>  <Cat> (294)
S5445

>  <Name> (294)
AMI-1 (free acid)

>  <Synonyms> (294)
N/A

>  <Target> (294)
Histone Methyltransferase,PRMT

>  <Form> (294)
free base

>  <CAS> (294)
134-47-4

>  <URL> (294)
http://selleckchem.com/products/ami-1-free-acid.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/08072617182D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 18  1  1  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
 26 30  1  1  0  0  0
 27 31  1  1  0  0  0
 27 29  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (295)
295

>  <Formula> (295)
C22H26O11

>  <MolWeight> (295)
466.43524

>  <Cat> (295)
S5457

>  <Name> (295)
Curculigoside

>  <Synonyms> (295)
Curculigoside A

>  <Target> (295)
Immunology & Inflammation related

>  <Form> (295)
free base

>  <CAS> (295)
85643-19-2

>  <URL> (295)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/08072617182D

 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> (296)
296

>  <Formula> (296)
C29H36O15

>  <MolWeight> (296)
624.58714

>  <Cat> (296)
S5458

>  <Name> (296)
Verbascoside

>  <Synonyms> (296)
Acteoside, Kusaginin

>  <Target> (296)
Immunology & Inflammation related

>  <Form> (296)
free base

>  <CAS> (296)
61276-17-3

>  <URL> (296)
http://selleckchem.com/products/verbascoside.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/08072617182D

 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> (297)
297

>  <Formula> (297)
C49H76O20

>  <MolWeight> (297)
985.11574

>  <Cat> (297)
S5554

>  <Name> (297)
Lanatoside C

>  <Synonyms> (297)
N/A

>  <Target> (297)
Akt,Antiviral,Apoptosis related,Autophagy,JAK,mTOR,PI3K,STAT,Wnt/beta-catenin

>  <Form> (297)
free base

>  <CAS> (297)
17575-22-3

>  <URL> (297)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/08072617182D

 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> (298)
298

>  <Formula> (298)
C9H14ClN3O5

>  <MolWeight> (298)
279.67756

>  <Cat> (298)
S5582

>  <Name> (298)
Cytarabine hydrochloride

>  <Synonyms> (298)
N/A

>  <Target> (298)
DNA/RNA Synthesis

>  <Form> (298)
hydrochloride

>  <CAS> (298)
69-74-9

>  <URL> (298)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/08072617182D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3536    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7798    6.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    8.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    7.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    8.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    6.3459    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
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  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
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (299)
299

>  <Formula> (299)
C20H18O6

>  <MolWeight> (299)
354.35332

>  <Cat> (299)
S3934

>  <Name> (299)
Acetyl Resveratrol

>  <Synonyms> (299)
N/A

>  <Target> (299)
Others

>  <Form> (299)
free base

>  <CAS> (299)
42206-94-0

>  <URL> (299)
https://www.selleckchem.com/products/acetyl-resveratrol.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/08072617182D

 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> (300)
300

>  <Formula> (300)
C28H23ClF3N7O

>  <MolWeight> (300)
565.9767296

>  <Cat> (300)
S5205

>  <Name> (300)
Nilotinib hydrochloride

>  <Synonyms> (300)
AMN-107 HCl

>  <Target> (300)
Bcr-Abl

>  <Form> (300)
hydrochloride

>  <CAS> (300)
923288-95-3

>  <URL> (300)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5500 Amodiaquine hydrochloride.cdx
csChFnd80/08072617182D

 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> (301)
301

>  <Formula> (301)
C20H24Cl3N3O

>  <MolWeight> (301)
428.78306

>  <Cat> (301)
S5500

>  <Name> (301)
Amodiaquine hydrochloride

>  <Synonyms> (301)
N/A

>  <Target> (301)
Immunology & Inflammation related

>  <Form> (301)
dihydrochloride

>  <CAS> (301)
69-44-3

>  <URL> (301)
https://www.selleckchem.com/products/amodiaquine-hydrochloride.html

$$$$

csChFnd80/08072617182D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 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    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
    9.6995    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
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  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
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  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
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (302)
302

>  <Formula> (302)
C16H14O2

>  <MolWeight> (302)
238.28116

>  <Cat> (302)
S5851

>  <Name> (302)
4'-Methoxychalcone

>  <Synonyms> (302)
N/A

>  <Target> (302)
PPAR,TNF-alpha

>  <Form> (302)
Free Base

>  <CAS> (302)
959-23-9

>  <URL> (302)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/08072617182D

 22 24  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 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
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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    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
    6.0622    4.2000    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    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
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    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
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (303)
303

>  <Formula> (303)
C16H15N3O3

>  <MolWeight> (303)
297.3086

>  <Cat> (303)
S5903

>  <Name> (303)
JANEX-1

>  <Synonyms> (303)
WHI-P131

>  <Target> (303)
JAK

>  <Form> (303)
Free Base

>  <CAS> (303)
202475-60-3

>  <URL> (303)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.7234    6.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    6.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    4.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    4.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    4.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    2.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368    4.1992    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    8.3968    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9361    6.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  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 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
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
  7 11  1  0  0  0  0
  4  7  1  0  0  0  0
  6 21  1  0  0  0  0
  2 22  1  0  0  0  0
  1 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (304)
304

>  <Formula> (304)
C16H13Br2N3O3

>  <MolWeight> (304)
455.10072

>  <Cat> (304)
S5904

>  <Name> (304)
WHI-P97

>  <Synonyms> (304)
N/A

>  <Target> (304)
JAK

>  <Form> (304)
Free Base

>  <CAS> (304)
211555-05-4

>  <URL> (304)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/08072617182D

 14 13  0  0  0  0  0  0  0  0999 V2000
   10.9527    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1674    1.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527    3.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855    1.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  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
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (305)
305

>  <Formula> (305)
C8H16N2O4

>  <MolWeight> (305)
204.22364

>  <Cat> (305)
S5905

>  <Name> (305)
Suberohydroxamic acid

>  <Synonyms> (305)
suberic bishydroxamic acid

>  <Target> (305)
HDAC

>  <Form> (305)
Free Base

>  <CAS> (305)
38937-66-5

>  <URL> (305)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/08072617182D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2211    4.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    5.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    6.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    6.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    1.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (306)
306

>  <Formula> (306)
C7H5NO4

>  <MolWeight> (306)
167.1189

>  <Cat> (306)
S5906

>  <Name> (306)
2,4-Pyridinedicarboxylic acid

>  <Synonyms> (306)
Lutidinic Acid, 2,4-Dicarboxypyridine, 2,4-PDCA

>  <Target> (306)
Others

>  <Form> (306)
Free Base

>  <CAS> (306)
499-80-9

>  <URL> (306)
http://www.selleckchem.com/products/pyridinedicarboxylic-acid.html

$$$$

csChFnd80/08072617182D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.1775    2.9624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3899    3.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    3.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6618    1.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6024    5.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    5.7624    0.0000 N   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  2  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  1  0  0  0  0
M  END
>  <Mol_ID> (307)
307

>  <Formula> (307)
C10H15N3O4

>  <MolWeight> (307)
241.2438

>  <Cat> (307)
S5907

>  <Name> (307)
5-Methyl-2'-deoxycytidine

>  <Synonyms> (307)
5-Methyldeoxycytidine, 5MedCyd

>  <Target> (307)
Others

>  <Form> (307)
Free Base

>  <CAS> (307)
838-07-3

>  <URL> (307)
http://www.selleckchem.com/products/5-methyl-2-deoxycytidine.html

$$$$

csChFnd80/08072617182D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8480    7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    7.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    7.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    9.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    5.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   11.3119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    7.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582    1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933    5.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    7.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128    0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    7.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 10  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  2  0  0  0  0
 14  9  1  0  0  0  0
 18  9  2  0  0  0  0
 15 11  1  0  0  0  0
 17 11  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 22 18  1  0  0  0  0
 24 19  1  0  0  0  0
 23 20  2  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
>  <Mol_ID> (308)
308

>  <Formula> (308)
C21H16N2O2S

>  <MolWeight> (308)
360.42894

>  <Cat> (308)
S5913

>  <Name> (308)
Cambinol

>  <Synonyms> (308)
N/A

>  <Target> (308)
Phospholipase (e.g. PLA)

>  <Form> (308)
Free Base

>  <CAS> (308)
14513-15-6

>  <URL> (308)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    1.2124    4.1999    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
    3.6373    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2117    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2808    2.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6184    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1301    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4301    5.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0276    5.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0376    4.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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 26  1  0  0  0  0
 17 20  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (309)
309

>  <Formula> (309)
C19H21BrN2O3S

>  <MolWeight> (309)
437.35064

>  <Cat> (309)
S5914

>  <Name> (309)
AK 7

>  <Synonyms> (309)
N/A

>  <Target> (309)
Sirtuin

>  <Form> (309)
Free Base

>  <CAS> (309)
420831-40-9

>  <URL> (309)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/08072617182D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6455    6.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    7.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    8.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    9.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    7.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    4.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    9.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    8.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4173    3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6010    4.6015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5884    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    4.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    2.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8162    3.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456    5.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0056    1.0023    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
  3 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
 12 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
 15 20  2  0  0  0  0
 14 17  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 19 21  1  0  0  0  0
 12 27  2  0  0  0  0
 13 28  1  0  0  0  0
 16 29  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <Mol_ID> (310)
310

>  <Formula> (310)
C22H26N4O3

>  <MolWeight> (310)
394.46684

>  <Cat> (310)
S5916

>  <Name> (310)
GSK 5959

>  <Synonyms> (310)
N/A

>  <Target> (310)
Epigenetic Reader Domain

>  <Form> (310)
Free Base

>  <CAS> (310)
901245-65-6

>  <URL> (310)
http://www.selleckchem.com/products/gsk-5959.html

$$$$

csChFnd80/08072617182D

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    2.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    7.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    8.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    7.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    5.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046    3.9712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    5.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206    5.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    5.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7579    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7579    1.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9704    3.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3327    5.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6850    4.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3227    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0473    6.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0373    4.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  4  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  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
  7 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
 22 23  2  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 27  1  0  0  0  0
 22 24  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 19 22  1  0  0  0  0
 11 16  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (311)
311

>  <Formula> (311)
C22H23N5O2

>  <MolWeight> (311)
389.45032

>  <Cat> (311)
S5917

>  <Name> (311)
Solcitinib

>  <Synonyms> (311)
GLPG0778, GSK2586184

>  <Target> (311)
JAK

>  <Form> (311)
Free Base

>  <CAS> (311)
1206163-45-2

>  <URL> (311)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/08072617182D

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.4337    7.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    7.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    5.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    5.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    5.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    7.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    7.8522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    5.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    6.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    7.5609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3744    6.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    8.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    9.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654   10.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   11.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   11.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139    9.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   12.8565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    3.9968    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8979    4.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    3.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906    2.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    0.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  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
  9 13  1  0  0  0  0
 12 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
 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
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (312)
312

>  <Formula> (312)
C22H15FN4O2S

>  <MolWeight> (312)
418.4435032

>  <Cat> (312)
S5918

>  <Name> (312)
CAY10602

>  <Synonyms> (312)
N/A

>  <Target> (312)
Sirtuin

>  <Form> (312)
Free Base

>  <CAS> (312)
374922-43-7

>  <URL> (312)
http://www.selleckchem.com/products/cay10602.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/08072617182D

 36 37  0  0  0  0  0  0  0  0999 V2000
   15.7617    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    6.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2326    7.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8403    7.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0174    8.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5868    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9792    9.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    8.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    7.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055    1.4159    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 14  1  0  0  0  0
  7  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 33  1  0  0  0  0
A   36
?0.5H2O?
M  END
>  <Mol_ID> (313)
313

>  <Formula> (313)
C24H29N2O8PR

>  <MolWeight> (313)
504.469421

>  <Cat> (313)
S5703

>  <Name> (313)
Carvedilol Phosphate

>  <Target> (313)
Adrenergic Receptor

>  <Form> (313)
Phosphate

>  <CAS> (313)
610309-89-2

>  <URL> (313)
https://www.selleckchem.com/products/carvedilol-phosphate.html

$$$$

csChFnd80/08072617182D

 44 42  0  0  0  0  0  0  0  0999 V2000
   14.5492    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    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
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (314)
314

>  <Formula> (314)
C26H52N6O11S

>  <MolWeight> (314)
656.78968

>  <Cat> (314)
S5742

>  <Name> (314)
Deferoxamine mesylate (Ba 33112)

>  <Synonyms> (314)
Desferrioxamine B, DFOM, NSC 644468

>  <Target> (314)
Autophagy,Beta Amyloid,Ferroptosis,HIF

>  <Form> (314)
mesylate

>  <CAS> (314)
138-14-7

>  <URL> (314)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/08072617182D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (315)
315

>  <Formula> (315)
C6H11NOS2

>  <MolWeight> (315)
177.28764

>  <Cat> (315)
S5771

>  <Name> (315)
Sulforaphane

>  <Synonyms> (315)
N/A

>  <Target> (315)
HDAC,Heme Oxygenase,NF-¦ÊB,Nrf2,ROS

>  <Form> (315)
Free Base

>  <CAS> (315)
4478-93-7

>  <URL> (315)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 N   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
    3.6373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    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
    1.2124    4.1999    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
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    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    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9000    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
  9 10  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  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 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 16 21  1  0  0  0  0
 13 22  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (316)
316

>  <Formula> (316)
C17H13N3O2

>  <MolWeight> (316)
291.30402

>  <Cat> (316)
S5772

>  <Name> (316)
AS-8351

>  <Synonyms> (316)
N/A

>  <Target> (316)
Histone Demethylase

>  <Form> (316)
Free Base

>  <CAS> (316)
796-42-9

>  <URL> (316)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/08072617182D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (317)
317

>  <Formula> (317)
C5H10N2O2S

>  <MolWeight> (317)
162.2101

>  <Cat> (317)
S5804

>  <Name> (317)
N-Acetylcysteine amide

>  <Synonyms> (317)
N/A

>  <Target> (317)
HIF,Immunology & Inflammation related,NF-¦ÊB,ROS

>  <Form> (317)
Free Base

>  <CAS> (317)
38520-57-9

>  <URL> (317)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/08072617182D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8976    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    4.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    2.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7466    2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9467    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    2.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0421    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  9 10  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (318)
318

>  <Formula> (318)
C11H15BrN2O

>  <MolWeight> (318)
271.1536

>  <Cat> (318)
S5810

>  <Name> (318)
UF010

>  <Synonyms> (318)
N/A

>  <Target> (318)
HDAC

>  <Form> (318)
Free Base

>  <CAS> (318)
537672-41-6

>  <URL> (318)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/08072617182D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (319)
319

>  <Formula> (319)
C10H10O2

>  <MolWeight> (319)
162.1852

>  <Cat> (319)
S6221

>  <Name> (319)
Methyl cinnamate

>  <Synonyms> (319)
N/A

>  <Target> (319)
AMPK,CaMK,Tyrosinase

>  <Form> (319)
free base

>  <CAS> (319)
103-26-4

>  <URL> (319)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/08072617182D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (320)
320

>  <Formula> (320)
C21H19ClNO4+

>  <MolWeight> (320)
384.83286

>  <Cat> (320)
S1292

>  <Name> (320)
Chelerythrine Chloride (NSC 646662)

>  <Synonyms> (320)
Broussonpapyrine chloride

>  <Target> (320)
PKC

>  <Form> (320)
Chloride

>  <CAS> (320)
3895-92-9

>  <URL> (320)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/08072617182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8860    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    5.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130    3.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 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
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (321)
321

>  <Formula> (321)
C15H8O6

>  <MolWeight> (321)
284.22042

>  <Cat> (321)
S2400

>  <Name> (321)
Rheic Acid

>  <Synonyms> (321)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (321)
FTO,Immunology & Inflammation related

>  <Form> (321)
Free Base

>  <CAS> (321)
478-43-3

>  <URL> (321)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/08072617182D

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.4240    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    5.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7447    6.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    6.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423    7.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    7.5296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0542    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499    8.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2194    9.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520   10.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7152   11.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   11.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132    9.8969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    6.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    4.2599    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
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  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
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 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  2  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (322)
322

>  <Formula> (322)
C23H21N5O3

>  <MolWeight> (322)
415.44454

>  <Cat> (322)
S2780

>  <Name> (322)
I-BET151 (GSK1210151A)

>  <Synonyms> (322)
N/A

>  <Target> (322)
Epigenetic Reader Domain

>  <Form> (322)
Free Base

>  <CAS> (322)
1300031-49-5

>  <URL> (322)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/08072617182D

 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> (323)
323

>  <Formula> (323)
C20H22ClN3O

>  <MolWeight> (323)
355.86118

>  <Cat> (323)
S5948

>  <Name> (323)
Amodiaquine

>  <Synonyms> (323)
N/A

>  <Target> (323)
DNA/RNA Synthesis,Parasite

>  <Form> (323)
Free Base

>  <CAS> (323)
86-42-0

>  <URL> (323)
http://www.selleck.cn/products/amodiaquine.html

$$$$

csChFnd80/08072617182D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (324)
324

>  <Formula> (324)
C6H13NO5

>  <MolWeight> (324)
179.17112

>  <Cat> (324)
S6400

>  <Name> (324)
Glucosamine

>  <Synonyms> (324)
2-amino-2-deoxy-D-glucose

>  <Target> (324)
HIF

>  <Form> (324)
Free Base

>  <CAS> (324)
3416-24-8

>  <URL> (324)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/08072617182D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.5080    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938    3.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    1.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533    4.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    3.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024    5.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375    4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    7.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    3.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951    5.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2195    5.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    7.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5141    4.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    8.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4318    3.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  6  5  2  0  0  0  0
 20  5  1  0  0  0  0
 23  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
 17 10  1  0  0  0  0
 19 11  2  0  0  0  0
 16 12  2  0  0  0  0
 18 13  1  0  0  0  0
 14 18  2  0  0  0  0
 21 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 22 15  1  0  0  0  0
 15 19  1  0  0  0  0
 26 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 23 27  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (325)
325

>  <Formula> (325)
C23H19NO3

>  <MolWeight> (325)
357.40186

>  <Cat> (325)
S6424

>  <Name> (325)
TAS-301

>  <Synonyms> (325)
N/A

>  <Target> (325)
PKC

>  <Form> (325)
Free Base

>  <CAS> (325)
193620-69-8

>  <URL> (325)
http://www.selleck.cn/products/tas-301.html

$$$$

csChFnd80/08072617182D

 22 21  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    4.9000    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    6.3000    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    7.0000    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    6.3000    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    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  2  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  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (326)
326

>  <Formula> (326)
C20H30O2

>  <MolWeight> (326)
302.451

>  <Cat> (326)
S6476

>  <Name> (326)
Eicosapentaenoic Acid

>  <Target> (326)
Immunology & Inflammation related

>  <Form> (326)
Free Base

>  <CAS> (326)
10417-94-4

>  <URL> (326)
http://www.selleck.cn/products/eicosapentaenoic-acid.html

$$$$

csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    7.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    5.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    4.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0544    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0544    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6875    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
  3 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
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (327)
327

>  <Formula> (327)
C14H14ClFN8

>  <MolWeight> (327)
348.7659632

>  <Cat> (327)
S2162

>  <Name> (327)
AZD1480

>  <Synonyms> (327)
N/A

>  <Target> (327)
JAK

>  <Form> (327)
free base

>  <CAS> (327)
935666-88-9

>  <URL> (327)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/08072617182D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.9031    2.9884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8511    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695    2.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2377    0.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    2.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    3.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6887    2.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8400    0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8863    1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (328)
328

>  <Formula> (328)
C13H13NO3S

>  <MolWeight> (328)
263.31222

>  <Cat> (328)
S6497

>  <Name> (328)
SMI-16a

>  <Synonyms> (328)
N/A

>  <Target> (328)
Pim

>  <Form> (328)
free base

>  <CAS> (328)
587852-28-6

>  <URL> (328)
http://www.selleck.cn/products/smi-16a.html

$$$$

csChFnd80/08072617182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   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
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    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
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (329)
329

>  <Formula> (329)
C16H15N3O2

>  <MolWeight> (329)
281.3092

>  <Cat> (329)
S6521

>  <Name> (329)
WHI-P258

>  <Synonyms> (329)
N/A

>  <Target> (329)
JAK

>  <Form> (329)
free base

>  <CAS> (329)
21561-09-1

>  <URL> (329)
http://www.selleck.cn/products/whi-p258.html

$$$$

csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6552    6.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2926    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    8.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7174    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9299    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9299    3.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7174    3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050    3.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  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
  7  8  1  0  0  0  0
  2  6  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
  4 14  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
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (330)
330

>  <Formula> (330)
C23H24N2O

>  <MolWeight> (330)
344.44946

>  <Cat> (330)
S6524

>  <Name> (330)
NSC 42834

>  <Synonyms> (330)
JAK2 Inhibitor V, Z3

>  <Target> (330)
JAK

>  <Form> (330)
free base

>  <CAS> (330)
195371-52-9

>  <URL> (330)
http://www.selleck.cn/products/nsc-42834.html

$$$$

csChFnd80/08072617182D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    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    5.6000    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    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    4.9000    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    5.6000    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
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 27  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (331)
331

>  <Formula> (331)
C20H25F3N6O3

>  <MolWeight> (331)
454.4461096

>  <Cat> (331)
S6577

>  <Name> (331)
PKC-theta inhibitor

>  <Synonyms> (331)
N/A

>  <Target> (331)
PKC

>  <Form> (331)
free base

>  <CAS> (331)
736048-65-0

>  <URL> (331)
http://www.selleck.cn/products/pkc-theta-inhibitor.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/08072617182D

 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> (332)
332

>  <Formula> (332)
C18H18N2O4

>  <MolWeight> (332)
326.34652

>  <Cat> (332)
S8043

>  <Name> (332)
Scriptaid

>  <Synonyms> (332)
GCK 1026

>  <Target> (332)
HDAC

>  <Form> (332)
free base

>  <CAS> (332)
287383-59-9

>  <URL> (332)
http://selleckchem.com/products/scriptaid.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/08072617182D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4641    2.6922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2870    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    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  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 15  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
>  <Mol_ID> (333)
333

>  <Formula> (333)
C11H6F3NO2S

>  <MolWeight> (333)
273.2310496

>  <Cat> (333)
S8005

>  <Name> (333)
SMI-4a

>  <Synonyms> (333)
TCS PIM-1 4a

>  <Target> (333)
Pim

>  <Form> (333)
free base

>  <CAS> (333)
438190-29-5

>  <URL> (333)
http://selleckchem.com/products/smi-4a.html

$$$$
UPF-1069.cdx
csChFnd80/08072617182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 O   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
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
  3 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
 10 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 21  2  0  0  0  0
 21 14  1  0  0  0  0
M  END
>  <Mol_ID> (334)
334

>  <Formula> (334)
C17H13NO3

>  <MolWeight> (334)
279.29002

>  <Cat> (334)
S8038

>  <Name> (334)
UPF 1069

>  <Synonyms> (334)
N/A

>  <Target> (334)
PARP

>  <Form> (334)
free base

>  <CAS> (334)
1048371-03-4

>  <URL> (334)
http://selleckchem.com/products/upf-1069.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/08072617182D

 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> (335)
335

>  <Formula> (335)
C9H12ClF2N3O4

>  <MolWeight> (335)
299.6590864

>  <Cat> (335)
S1149

>  <Name> (335)
Gemcitabine (LY-188011) HCl

>  <Synonyms> (335)
NSC 613327,LY-188011 HCl

>  <Target> (335)
Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (335)
Hydrochloride

>  <CAS> (335)
122111-03-9

>  <URL> (335)
http://selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/08072617182D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    1.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6818    2.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9818    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    3.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1776    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    4.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    4.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    6.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018    3.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    0.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8855    6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    5.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (336)
336

>  <Formula> (336)
C23H43N3O5

>  <MolWeight> (336)
441.60462

>  <Cat> (336)
S1506

>  <Name> (336)
Perindopril Erbumine

>  <Synonyms> (336)
S9490-3

>  <Target> (336)
RAAS

>  <Form> (336)
t-Butylamine

>  <CAS> (336)
107133-36-8

>  <URL> (336)
http://selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/08072617182D

 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> (337)
337

>  <Formula> (337)
C9H13N3O5

>  <MolWeight> (337)
243.21662

>  <Cat> (337)
S1648

>  <Name> (337)
Cytarabine (U-19920A)

>  <Synonyms> (337)
Cytarabin,Ara-C,Arabinofuranosyl Cytidine,Cytosine ¦Â-D-arabinofuranoside,Cytosine arabinoside,NSC 63878,NSC 287459,U-19920A

>  <Target> (337)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (337)
free base

>  <CAS> (337)
147-94-4

>  <URL> (337)
http://selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Tranexamic acid.cdx
csChFnd80/08072617182D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  1  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
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 O   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
  1  2  1  0  0  0  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  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
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (338)
338

>  <Formula> (338)
C8H15NO2

>  <MolWeight> (338)
157.2102

>  <Cat> (338)
S1875

>  <Name> (338)
Tranexamic Acid

>  <Synonyms> (338)
Transamin

>  <Target> (338)
Others

>  <Form> (338)
free base

>  <CAS> (338)
1197-18-8

>  <URL> (338)
http://selleckchem.com/products/tranexamic-acid-transamin.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/08072617182D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.9087    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  1  2  0  0  0  0
  2  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  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  1  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (339)
339

>  <Formula> (339)
C21H25ClN2O2

>  <MolWeight> (339)
372.8884

>  <Cat> (339)
S8483

>  <Name> (339)
CBL0137 HCl

>  <Synonyms> (339)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (339)
NF-¦ÊB,p53

>  <Form> (339)
HCl

>  <CAS> (339)
1197397-89-9

>  <URL> (339)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
WT161.cdx
csChFnd80/08072617182D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  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
 17 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
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (340)
340

>  <Formula> (340)
C27H30N4O3

>  <MolWeight> (340)
458.5521

>  <Cat> (340)
S8495

>  <Name> (340)
WT161

>  <Synonyms> (340)
N/A

>  <Target> (340)
Apoptosis related,HDAC

>  <Form> (340)
free base

>  <CAS> (340)
1206731-57-8

>  <URL> (340)
http://selleckchem.com/products/wt161.html

$$$$
192441-08-0.cdx
csChFnd80/08072617182D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.6337    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    2.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051    0.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051    2.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    4.7564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    4.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    1.2589    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  6  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  5  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 12 17  1  0  0  0  0
 18 13  1  0  0  0  0
 14 13  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (341)
341

>  <Formula> (341)
C10H8BrN5OS

>  <MolWeight> (341)
326.17242

>  <Cat> (341)
S8056

>  <Name> (341)
Lomeguatrib

>  <Synonyms> (341)
PaTrin-2

>  <Target> (341)
DNA alkylator

>  <Form> (341)
free base

>  <CAS> (341)
192441-08-0

>  <URL> (341)
http://selleckchem.com/products/lomeguatrib.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/08072617182D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 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 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
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   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
    4.8455    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    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
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865    2.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 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 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
  4 27  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
 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 31  1  0  0  0  0
M  END
>  <Mol_ID> (342)
342

>  <Formula> (342)
C28H32N4O3

>  <MolWeight> (342)
472.57868

>  <Cat> (342)
S8057

>  <Name> (342)
Pacritinib (SB1518)

>  <Synonyms> (342)
N/A

>  <Target> (342)
FLT3,JAK

>  <Form> (342)
free base

>  <CAS> (342)
937272-79-2

>  <URL> (342)
http://selleckchem.com/products/pacritinib-sb1518.html

$$$$
ASP3026   structure.cdx
csChFnd80/08072617182D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   13.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   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
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    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
    4.8371   14.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   16.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   16.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   13.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   12.5830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   13.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   10.4903    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
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  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
 25 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
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (343)
343

>  <Formula> (343)
C29H40N8O3S

>  <MolWeight> (343)
580.7447

>  <Cat> (343)
S8054

>  <Name> (343)
ASP3026

>  <Synonyms> (343)
N/A

>  <Target> (343)
ALK

>  <Form> (343)
free base

>  <CAS> (343)
1097917-15-1

>  <URL> (343)
http://selleckchem.com/products/asp3026.html

$$$$
Cucurbitacin B.cdx
csChFnd80/08072617182D

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.3124    0.0000 C   0  0  2  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
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    7.1765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    7.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713    8.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    6.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    8.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    7.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7143    6.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6511    5.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0205    5.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9573    4.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3267    5.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5247    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9889    6.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    2.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6611    4.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0134    4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  1  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 18 26  1  1  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 11 35  1  6  0  0  0
  5 36  1  6  0  0  0
 10 37  1  1  0  0  0
  9 38  1  1  0  0  0
 12 39  1  1  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END
>  <Mol_ID> (344)
344

>  <Formula> (344)
C32H46O8

>  <MolWeight> (344)
558.70284

>  <Cat> (344)
S8165

>  <Name> (344)
Cucurbitacin B

>  <Synonyms> (344)
N/A

>  <Target> (344)
Microtubule Associated

>  <Form> (344)
free base

>  <CAS> (344)
6199-67-3

>  <URL> (344)
http://selleckchem.com/products/cucurbitacin-b.html

$$$$
Mirin.cdx
csChFnd80/08072617182D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.8229    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.9830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    3.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    5.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486    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  1  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (345)
345

>  <Formula> (345)
C10H8N2O2S

>  <MolWeight> (345)
220.24772

>  <Cat> (345)
S8096

>  <Name> (345)
Mirin

>  <Synonyms> (345)
N/A

>  <Target> (345)
ATM/ATR

>  <Form> (345)
free base

>  <CAS> (345)
1198097-97-0

>  <URL> (345)
http://selleckchem.com/products/mirin.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/08072617182D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    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
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    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
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    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
  1  2  1  0  0  0  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
  1  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  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (346)
346

>  <Formula> (346)
C19H27N3O6

>  <MolWeight> (346)
393.43418

>  <Cat> (346)
S8171

>  <Name> (346)
Daprodustat (GSK1278863)

>  <Synonyms> (346)
N/A

>  <Target> (346)
HIF

>  <Form> (346)
free base

>  <CAS> (346)
960539-70-2

>  <URL> (346)
http://selleckchem.com/products/daprodustat.html

$$$$
MS023.cdx
csChFnd80/08072617182D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8960    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883    2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    2.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5805    3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0249    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9204    4.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    3.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    4.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    5.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    5.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    3.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    7.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    7.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    5.8666    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (347)
347

>  <Formula> (347)
C17H25N3O

>  <MolWeight> (347)
287.3999

>  <Cat> (347)
S8112

>  <Name> (347)
MS023

>  <Synonyms> (347)
N/A

>  <Target> (347)
Histone Methyltransferase,PRMT

>  <Form> (347)
free base

>  <CAS> (347)
1831110-54-3

>  <URL> (347)
http://selleckchem.com/products/ms023.html

$$$$
Chaetocin.cdx
csChFnd80/08072617182D

 48 57  0  0  0  0  0  0  0  0999 V2000
    9.5827    2.8281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1501    6.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3795    1.6770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2373    2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368    3.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    7.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4774    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3096    5.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    2.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    0.5658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2085    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0416    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7678    3.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0045    7.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2037    8.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4994    8.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9080    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9666    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0428    3.1488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    7.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    4.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    5.8837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1111    2.0555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7864    1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1344    3.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7685    2.2844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    7.0622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8227    9.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    5.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    3.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    6.7669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4917    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    7.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2630    0.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567    8.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6863    6.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9172    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9172    8.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6863    8.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3062    1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5286    2.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9954    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  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 38  1  6  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 39  1  6  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 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 14 23  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 18 26  1  0  0  0  0
 19 27  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  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  2  0  0  0  0
 25 34  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  1  0  0  0
 32 37  1  0  0  0  0
 36 40  1  0  0  0  0
  7 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 16  1  0  0  0  0
 26 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 47  2  0  0  0  0
 18 48  2  0  0  0  0
M  END
>  <Mol_ID> (348)
348

>  <Formula> (348)
C30H28N6O6S4

>  <MolWeight> (348)
696.83992

>  <Cat> (348)
S8068

>  <Name> (348)
Chaetocin

>  <Synonyms> (348)
N/A

>  <Target> (348)
Anti-infection,G9a/GLP,Histone Methyltransferase,Thioredoxin Reductase

>  <Form> (348)
free base

>  <CAS> (348)
28097-03-2

>  <URL> (348)
http://selleckchem.com/products/chaetocin.html

$$$$
Oclacitinib maleate.cdx
csChFnd80/08072617182D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.7273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1236    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1236    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3318    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1236    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1236    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3318    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  2  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  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (349)
349

>  <Formula> (349)
C19H27N5O6S

>  <MolWeight> (349)
453.51258

>  <Cat> (349)
S8195

>  <Name> (349)
Oclacitinib?maleate

>  <Synonyms> (349)
PF-03394197

>  <Target> (349)
JAK

>  <Form> (349)
maleate

>  <CAS> (349)
1640292-55-2

>  <URL> (349)
http://selleckchem.com/products/oclacitinib-maleate.html

$$$$
PF-CBP1.cdx
csChFnd80/08072617182D

 37 40  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    3.0710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    5.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    6.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    6.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    8.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886    8.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    9.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844   10.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150   10.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    9.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5074    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3074    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7074    2.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5074    5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  8 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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 18  2  0  0  0  0
 21 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 21  1  0  0  0  0
 25 31  1  0  0  0  0
 22 32  1  0  0  0  0
 28 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
M  END
>  <Mol_ID> (350)
350

>  <Formula> (350)
C29H37ClN4O3

>  <MolWeight> (350)
525.08208

>  <Cat> (350)
S8180

>  <Name> (350)
PF-CBP1 HCl

>  <Synonyms> (350)
N/A

>  <Target> (350)
Epigenetic Reader Domain

>  <Form> (350)
Hydrochloride

>  <CAS> (350)
2070014-93-4

>  <URL> (350)
http://selleckchem.com/products/pf-cbp1.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/08072617182D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.1395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6266    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.7477    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  8  1  0  0  0  0
M  END
>  <Mol_ID> (351)
351

>  <Formula> (351)
C22H28N4O2

>  <MolWeight> (351)
380.48332

>  <Cat> (351)
S8111

>  <Name> (351)
GSK591

>  <Synonyms> (351)
EPZ015866, GSK3203591

>  <Target> (351)
Histone Methyltransferase,PRMT

>  <Form> (351)
free base

>  <CAS> (351)
1616391-87-7

>  <URL> (351)
http://selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
HLCL-61.cdx
csChFnd80/08072617182D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.1575    4.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    7.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    6.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    5.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    4.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    7.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    6.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    4.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289    6.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    5.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    3.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    2.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7979    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2822    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9762    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1858    3.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8883    4.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    8.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    9.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (352)
352

>  <Formula> (352)
C23H25ClN2O

>  <MolWeight> (352)
380.9104

>  <Cat> (352)
S8209

>  <Name> (352)
HLCL-61 HCL

>  <Synonyms> (352)
HLCL61

>  <Target> (352)
Histone Methyltransferase,PRMT

>  <Form> (352)
hydrochloride

>  <CAS> (352)
1158279-20-9

>  <URL> (352)
http://selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/08072617182D

 33 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
    8.4870    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
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    3.5000    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9744    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4475    0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    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
  3  7  1  0  0  0  0
  5  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
 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  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
 12 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
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
M  END
>  <Mol_ID> (353)
353

>  <Formula> (353)
C19H17F6N7O

>  <MolWeight> (353)
473.3749992

>  <Cat> (353)
S8205

>  <Name> (353)
Enasidenib (AG-221)

>  <Synonyms> (353)
N/A

>  <Target> (353)
Dehydrogenase

>  <Form> (353)
free base

>  <CAS> (353)
1446502-11-9

>  <URL> (353)
http://selleckchem.com/products/ag-221-enasidenib.html

$$$$
BI-7273.cdx
csChFnd80/08072617182D

 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
    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
    1.2124    4.9000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 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    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
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  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 17  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
M  END
>  <Mol_ID> (354)
354

>  <Formula> (354)
C20H23N3O3

>  <MolWeight> (354)
353.41492

>  <Cat> (354)
S8179

>  <Name> (354)
BI-7273

>  <Synonyms> (354)
N/A

>  <Target> (354)
Epigenetic Reader Domain

>  <Form> (354)
free base

>  <CAS> (354)
1883429-21-7

>  <URL> (354)
http://selleckchem.com/products/bi-7273.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/08072617182D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    3.9944    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    0.7493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (355)
355

>  <Formula> (355)
C13H7Cl2N3O

>  <MolWeight> (355)
292.12018

>  <Cat> (355)
S8323

>  <Name> (355)
ITSA-1 (ITSA1)

>  <Synonyms> (355)
N/A

>  <Target> (355)
HDAC

>  <Form> (355)
free base

>  <CAS> (355)
200626-61-5

>  <URL> (355)
http://selleckchem.com/products/itsa-1-itsa1.html

$$$$
NSC228155.cdx
csChFnd80/08072617182D

 20 22  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
    3.7564    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  3 10  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
  6  5  1  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (356)
356

>  <Formula> (356)
C11H6N4O4S

>  <MolWeight> (356)
290.25474

>  <Cat> (356)
S8312

>  <Name> (356)
NSC228155

>  <Synonyms> (356)
N/A

>  <Target> (356)
EGFR

>  <Form> (356)
free base

>  <CAS> (356)
113104-25-9

>  <URL> (356)
http://selleckchem.com/products/nsc228155.html

$$$$
CPI-637.cdx
csChFnd80/08072617182D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.0956    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    6.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    8.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    3.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    3.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4610    5.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8736    6.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0850    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    7.7715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7367    6.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774    9.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580    6.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  9 10  1  0  0  0  0
  7 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
 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 17  1  0  0  0  0
 21 23  1  6  0  0  0
 19 24  2  0  0  0  0
 10 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 10  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (357)
357

>  <Formula> (357)
C22H22N6O

>  <MolWeight> (357)
386.44968

>  <Cat> (357)
S8190

>  <Name> (357)
CPI-637

>  <Synonyms> (357)
N/A

>  <Target> (357)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (357)
free base

>  <CAS> (357)
1884712-47-3

>  <URL> (357)
http://selleckchem.com/products/cpi-637.html

$$$$
CPI-1205.cdx
csChFnd80/08072617182D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5492    5.1499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7292    6.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    5.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596    4.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1519    4.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7214    5.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8985    6.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5061    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1089    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9289    4.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7490    3.4769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8002    3.7855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0576    5.4256    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 14 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
 22 23  1  6  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 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  1  0  0  0  0
 31 34  1  0  0  0  0
 12 35  2  0  0  0  0
  3 36  2  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (358)
358

>  <Formula> (358)
C27H33F3N4O3

>  <MolWeight> (358)
518.5711296

>  <Cat> (358)
S8353

>  <Name> (358)
Lirametostat (CPI-1205)

>  <Synonyms> (358)
CPI 1205, CPI1205

>  <Target> (358)
EZH1/2,Histone Methyltransferase

>  <Form> (358)
free base

>  <CAS> (358)
1621862-70-1

>  <URL> (358)
http://selleckchem.com/products/cpi-1205.html

$$$$

csChFnd80/08072617182D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6390    2.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5509    2.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    2.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385    4.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    4.2159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7633    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1260    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9049    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7633    4.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9720    4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1807    2.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  2  0  0  0  0
  7  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 14  6  2  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 18 11  1  0  0  0  0
 12 17  1  0  0  0  0
 21 13  1  0  0  0  0
 14 22  1  0  0  0  0
 24 15  2  0  0  0  0
 23 16  1  0  0  0  0
 17 19  1  0  0  0  0
 20 18  1  0  0  0  0
 19 20  1  0  0  0  0
 22 21  2  0  0  0  0
 25 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (359)
359

>  <Formula> (359)
C20H25N3O2

>  <MolWeight> (359)
339.4314

>  <Cat> (359)
S1073

>  <Name> (359)
BML-210 (CAY10433)

>  <Synonyms> (359)
N/A

>  <Target> (359)
HDAC

>  <Form> (359)
Free Base

>  <CAS> (359)
537034-17-6

>  <URL> (359)
http://www.selleck.cn/products/bml210-cay10433.html

$$$$
BGP-15.cdx
csChFnd80/08072617182D

 22 21  0  0  0  0  0  0  0  0999 V2000
    8.2476    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2476    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6725    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6725    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8849    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8849    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0973    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3098    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5222    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7347    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.7347    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9471    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1595    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3720    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5844    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5844    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3720    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1595    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   24.1496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.1496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 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
M  END
>  <Mol_ID> (360)
360

>  <Formula> (360)
C14H24Cl2N4O2

>  <MolWeight> (360)
351.27196

>  <Cat> (360)
S8370

>  <Name> (360)
BGP-15 2HCl

>  <Synonyms> (360)
N/A

>  <Target> (360)
PARP

>  <Form> (360)
dihydrochloride

>  <CAS> (360)
66611-37-8

>  <URL> (360)
http://selleckchem.com/products/bgp-15.html

$$$$
ML-7.cdx
csChFnd80/08072617182D

 22 23  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
    1.2124    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    5.6000    0.0000 O   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
    4.8987    7.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    8.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   10.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   10.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    8.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    7.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137    4.1020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (361)
361

>  <Formula> (361)
C15H18ClIN2O2S

>  <MolWeight> (361)
452.73809

>  <Cat> (361)
S8388

>  <Name> (361)
ML-7 HCl

>  <Synonyms> (361)
N/A

>  <Target> (361)
MLCK,PKA,PKC

>  <Form> (361)
hydrochloride

>  <CAS> (361)
110448-33-4

>  <URL> (361)
http://selleckchem.com/products/ml-7.html

$$$$
UNC3866.cdx
csChFnd80/08072617182D

 57 58  0  0  0  0  0  0  0  0999 V2000
    4.8582    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   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  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6199    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447    4.2073    0.0000 C   0  0  2  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
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6820    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0122    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
   12.1413    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
   12.1328    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    9.1073    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
   23.0447    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
   16.9825    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323   10.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447   11.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199   11.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
  2 17  2  0  0  0  0
  5 18  2  0  0  0  0
  8 19  2  0  0  0  0
 11 20  2  0  0  0  0
 14 21  2  0  0  0  0
 16 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
  1 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  1  1  0  0  0  0
 28 31  1  0  0  0  0
  4 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
  7 39  1  1  0  0  0
 13 40  1  1  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 10 44  1  6  0  0  0
 16 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 45 49  1  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
>  <Mol_ID> (362)
362

>  <Formula> (362)
C43H66N6O8

>  <MolWeight> (362)
795.01954

>  <Cat> (362)
S8359

>  <Name> (362)
UNC3866

>  <Synonyms> (362)
N/A

>  <Target> (362)
Histone Methyltransferase

>  <Form> (362)
free base

>  <CAS> (362)
1872382-47-2

>  <URL> (362)
http://selleckchem.com/products/unc3866.html

$$$$
MS049.cdx
csChFnd80/08072617182D

 20 19  0  0  0  0  0  0  0  0999 V2000
    7.4874    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6998    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6998    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3371    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9744    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6117    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   26.3693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.3693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
 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
M  END
>  <Mol_ID> (363)
363

>  <Formula> (363)
C15H26Cl2N2O

>  <MolWeight> (363)
321.28574

>  <Cat> (363)
S8147

>  <Name> (363)
MS049

>  <Synonyms> (363)
N/A

>  <Target> (363)
Histone Methyltransferase,PRMT

>  <Form> (363)
dihydrochloride

>  <CAS> (363)
2095432-59-8

>  <URL> (363)
http://selleckchem.com/products/ms049.html

$$$$
SRT2183.cdx
csChFnd80/08072617182D

 34 39  0  0  0  0  0  0  0  0999 V2000
    8.1864   12.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864   12.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864   13.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864   14.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   14.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864   13.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864   10.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864   10.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864    8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    7.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    8.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3864    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635    6.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    4.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635    3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    6.0608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.0404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3291    0.8941    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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 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 20  2  0  0  0  0
 22 25  1  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
 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 29  1  0  0  0  0
 32 34  1  6  0  0  0
M  END
>  <Mol_ID> (364)
364

>  <Formula> (364)
C27H24N4O2S

>  <MolWeight> (364)
468.57006

>  <Cat> (364)
S8270

>  <Name> (364)
SRT2183

>  <Synonyms> (364)
N/A

>  <Target> (364)
Sirtuin

>  <Form> (364)
free base

>  <CAS> (364)
1001908-89-9

>  <URL> (364)
http://selleckchem.com/products/srt2183.html

$$$$
UNC0638.cdx
csChFnd80/08072617182D

 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> (365)
365

>  <Formula> (365)
C30H47N5O2

>  <MolWeight> (365)
509.72648

>  <Cat> (365)
S8071

>  <Name> (365)
UNC0638

>  <Target> (365)
Antiviral,G9a/GLP,Histone Methyltransferase

>  <Form> (365)
free base

>  <CAS> (365)
1255580-76-7

>  <URL> (365)
http://selleckchem.com/products/unc0638.html

$$$$
RRx-001.cdx
csChFnd80/08072617182D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.3356    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7146    4.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7290    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    3.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290    1.1298    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  2 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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (366)
366

>  <Formula> (366)
C5H6BrN3O5

>  <MolWeight> (366)
268.02224

>  <Cat> (366)
S8405

>  <Name> (366)
RRx-001

>  <Synonyms> (366)
N/A

>  <Target> (366)
Apoptosis related,Dehydrogenase

>  <Form> (366)
free base

>  <CAS> (366)
925206-65-1

>  <URL> (366)
http://selleckchem.com/products/rrx-001.html

$$$$
Thiomyristoyl.cdx
csChFnd80/08072617182D

 41 42  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 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
    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 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
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    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
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    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
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 N   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
    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
    6.0622    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
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
   10.9119   10.5000    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
  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
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  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  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
 23 14  1  0  0  0  0
 24 23  1  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
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 27 41  2  0  0  0  0
M  END
>  <Mol_ID> (367)
367

>  <Formula> (367)
C34H51N3O3S

>  <MolWeight> (367)
581.85204

>  <Cat> (367)
S8245

>  <Name> (367)
Thiomyristoyl

>  <Synonyms> (367)
TM

>  <Target> (367)
Sirtuin

>  <Form> (367)
free base

>  <CAS> (367)
1429749-41-6

>  <URL> (367)
http://selleckchem.com/products/thiomyristoyl.html

$$$$
Salermide.cdx
csChFnd80/08072617182D

 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    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
    4.8497    6.3000    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
    6.0622    7.0000    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    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 N   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
    9.6995    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 O   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   10.5000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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  2  0  0  0  0
 12 13  1  0  0  0  0
  9 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
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
M  END
>  <Mol_ID> (368)
368

>  <Formula> (368)
C26H22N2O2

>  <MolWeight> (368)
394.46508

>  <Cat> (368)
S8460

>  <Name> (368)
Salermide

>  <Synonyms> (368)
N/A

>  <Target> (368)
Sirtuin

>  <Form> (368)
free base

>  <CAS> (368)
1105698-15-4

>  <URL> (368)
http://selleckchem.com/products/salermide.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/08072617182D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8437    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    0.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.3754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.7807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6327    3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    2.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.1561    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
  7  1  2  0  0  0  0
  4  2  2  0  0  0  0
  9  2  1  0  0  0  0
  3  5  1  0  0  0  0
 11  3  2  0  0  0  0
  3  4  1  0  0  0  0
 14  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
 10  8  1  0  0  0  0
  8 18  1  1  0  0  0
  8  9  1  0  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (369)
369

>  <Formula> (369)
C15H18O2

>  <MolWeight> (369)
230.30222

>  <Cat> (369)
S8291

>  <Name> (369)
Atractylenolide I

>  <Synonyms> (369)
N/A

>  <Target> (369)
Immunology & Inflammation related

>  <Form> (369)
free base

>  <CAS> (369)
73069-13-3

>  <URL> (369)
http://selleckchem.com/products/atractylenolide-i.html

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/08072617182D

 32 35  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
    0.0000    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 F   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
    6.0496    6.2903    0.0000 C   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
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    8.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9836    8.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1933    6.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    3.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    1.5953    0.0000 N   0  0  0  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
    9.6826    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  2  0  0  0  0
 11 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  1  0  0  0  0
 27 22  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
M  END
>  <Mol_ID> (370)
370

>  <Formula> (370)
C22H19F2N3O4S

>  <MolWeight> (370)
459.4657664

>  <Cat> (370)
S8400

>  <Name> (370)
Mivebresib (ABBV-075)

>  <Synonyms> (370)
N/A

>  <Target> (370)
Apoptosis related,Epigenetic Reader Domain

>  <Form> (370)
free base

>  <CAS> (370)
1445993-26-9

>  <URL> (370)
http://selleckchem.com/products/mivebresib-abbv-075.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/08072617182D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 Cl  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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  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
   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
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.0000    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
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 13 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
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (371)
371

>  <Formula> (371)
C24H26ClN5O3

>  <MolWeight> (371)
467.94794

>  <Cat> (371)
S8464

>  <Name> (371)
Citarinostat (ACY-241)

>  <Synonyms> (371)
HDAC-IN-2

>  <Target> (371)
HDAC

>  <Form> (371)
free base

>  <CAS> (371)
1316215-12-9

>  <URL> (371)
http://selleckchem.com/products/citarinostat-acy-241.html

$$$$

csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.0531    1.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8522    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3266    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    1.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2697    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913    1.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1142    1.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6398    1.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8552    3.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4821    1.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    1.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2735    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8968    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    3.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2076    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    1.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6946    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0276    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6276    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5391    0.5108    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0531    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1132    3.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8968    4.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2076    4.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    3.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4280    3.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6988    3.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  2  1  0  0  0  0
  3 10  1  0  0  0  0
 21  3  1  0  0  0  0
 22  3  1  0  0  0  0
 23  3  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  1  0  0  0  0
 17  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 13  6  1  0  0  0  0
 15  6  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 16  2  0  0  0  0
 10 25  1  0  0  0  0
 19 11  1  0  0  0  0
 24 12  2  0  0  0  0
 20 13  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  2  0  0  0  0
 24 15  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  2  0  0  0  0
 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 25 26  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 28 27  1  0  0  0  0
M  END
>  <Mol_ID> (372)
372

>  <Formula> (372)
C21H18F3N5O

>  <MolWeight> (372)
413.3957296

>  <Cat> (372)
S2931

>  <Name> (372)
Aurora Kinase Inhibitor III

>  <Synonyms> (372)
N/A

>  <Target> (372)
Aurora Kinase

>  <Form> (372)
Free Base

>  <CAS> (372)
879127-16-9

>  <URL> (372)
http://www.selleck.cn/products/aurora-kinase-inhibitor-iii.html

$$$$
E7449.cdx
csChFnd80/08072617182D

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    2.4249    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  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (373)
373

>  <Formula> (373)
C18H15N5O

>  <MolWeight> (373)
317.3446

>  <Cat> (373)
S8419

>  <Name> (373)
Stenoparib (E7449)

>  <Synonyms> (373)
2X-121, MGI25036

>  <Target> (373)
PARP

>  <Form> (373)
free base

>  <CAS> (373)
1140964-99-3

>  <URL> (373)
http://selleckchem.com/products/e7449.html

$$$$
MK-8617.cdx
csChFnd80/08072617182D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    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
    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  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    4.9000    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
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 18 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 18  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (374)
374

>  <Formula> (374)
C24H21N5O4

>  <MolWeight> (374)
443.45464

>  <Cat> (374)
S8443

>  <Name> (374)
MK-8617

>  <Synonyms> (374)
N/A

>  <Target> (374)
HIF

>  <Form> (374)
free base

>  <CAS> (374)
1187990-87-9

>  <URL> (374)
http://selleckchem.com/products/mk-8617.html

$$$$
NMS-P118.cdx
csChFnd80/08072617182D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 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
    4.9646    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3778    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0778    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4778    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1778    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4778    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0778    2.6124    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
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2465    2.2968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2465    0.5032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  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
  5 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
>  <Mol_ID> (375)
375

>  <Formula> (375)
C20H24F3N3O2

>  <MolWeight> (375)
395.4186696

>  <Cat> (375)
S8363

>  <Name> (375)
NMS-P118

>  <Synonyms> (375)
N/A

>  <Target> (375)
PARP

>  <Form> (375)
free base

>  <CAS> (375)
1262417-51-5

>  <URL> (375)
http://selleckchem.com/products/nms-p118.html

$$$$
GSK6853.cdx
csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    9.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    9.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000   10.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   10.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   10.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.7903    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
  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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 10  1  0  0  0  0
 13 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 13  1  0  0  0  0
 15 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 28  1  0  0  0  0
  9 29  1  0  0  0  0
  8 30  2  0  0  0  0
M  END
>  <Mol_ID> (376)
376

>  <Formula> (376)
C22H27N5O3

>  <MolWeight> (376)
409.48148

>  <Cat> (376)
S8265

>  <Name> (376)
GSK6853

>  <Synonyms> (376)
N/A

>  <Target> (376)
Epigenetic Reader Domain

>  <Form> (376)
free base

>  <CAS> (376)
1910124-24-1

>  <URL> (376)
http://selleckchem.com/products/gsk6853.html

$$$$
SRT3025.cdx
csChFnd80/08072617182D

 41 45  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.1000    0.0000 C   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
    5.8531    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    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
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    2.5326    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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4199    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1893    7.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1489    8.4655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2275    6.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    8.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5587    7.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4955    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8649    7.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8017    6.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1711    6.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112    9.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322   10.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    9.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    8.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001    5.1565    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 26 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
 30 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 30  1  0  0  0  0
M  END
>  <Mol_ID> (377)
377

>  <Formula> (377)
C31H32ClN5O2S2

>  <MolWeight> (377)
606.20108

>  <Cat> (377)
S8481

>  <Name> (377)
SRT3025 HCl

>  <Synonyms> (377)
N/A

>  <Target> (377)
Sirtuin

>  <Form> (377)
hydrochloride

>  <CAS> (377)
2070015-26-6

>  <URL> (377)
http://selleckchem.com/products/srt3025.html

$$$$
EED226.cdx
csChFnd80/08072617182D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3124    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
    3.6373    1.2124    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
    4.8497    3.3124    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
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    8.4870    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657    1.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    1.7967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    3.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    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
   12.1244    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    5.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    7.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  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 10  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
  7 24  2  0  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (378)
378

>  <Formula> (378)
C17H15N5O3S

>  <MolWeight> (378)
369.3977

>  <Cat> (378)
S8496

>  <Name> (378)
EED226

>  <Synonyms> (378)
N/A

>  <Target> (378)
Epigenetic Reader Domain,Histone Methyltransferase

>  <Form> (378)
free base

>  <CAS> (378)
2083627-02-3

>  <URL> (378)
http://selleckchem.com/products/eed226.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/08072617182D

 39 40  0  0  0  0  0  0  0  0999 V2000
    8.3489    3.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    5.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489    6.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5613    5.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7738    6.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9862    5.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9862    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7738    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5613    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489    7.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    9.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   10.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    9.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    8.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    7.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    8.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   10.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   11.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   12.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   13.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   14.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   13.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   12.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1986    3.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4111    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1986    6.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4111    5.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    3.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    4.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   18.6578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   18.6578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    8.9356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 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
 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
 18 19  1  0  0  0  0
 12 18  1  0  0  0  0
 11 15  1  0  0  0  0
 25 26  1  0  0  0  0
  8 25  1  0  0  0  0
 27 28  1  0  0  0  0
  7 27  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
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
  2 29  1  0  0  0  0
M  END
>  <Mol_ID> (379)
379

>  <Formula> (379)
C28H41Cl3N6O2

>  <MolWeight> (379)
600.02314

>  <Cat> (379)
S8006

>  <Name> (379)
BIX 01294

>  <Synonyms> (379)
N/A

>  <Target> (379)
Autophagy,G9a/GLP,Histone Methyltransferase,NSD

>  <Form> (379)
trihydrochloride

>  <CAS> (379)
1392399-03-9

>  <URL> (379)
http://selleckchem.com/products/bix-01294.html

$$$$
Cl-amidine.cdx
csChFnd80/08072617182D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8783    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2734    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8783    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8783    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0865    3.4879    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  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
 18 20  2  0  0  0  0
 19 21  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
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (380)
380

>  <Formula> (380)
C16H20ClF3N4O4

>  <MolWeight> (380)
424.8026096

>  <Cat> (380)
S8141

>  <Name> (380)
Cl-amidine

>  <Synonyms> (380)
N/A

>  <Target> (380)
Apoptosis related,Immunology & Inflammation related,PAD

>  <Form> (380)
trifluoroacetate

>  <CAS> (380)
1043444-18-3

>  <URL> (380)
http://selleckchem.com/products/cl-amidine.html

$$$$
CRT0066101.cdx
csChFnd80/08072617182D

 27 27  0  0  0  0  0  0  0  0999 V2000
    7.1577    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1577    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3701    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1577    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7950    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7950    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7950    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0074    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2199    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2199    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0074    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4323    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7113    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6480    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9480    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5786    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5175    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   31.0042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   31.0042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (381)
381

>  <Formula> (381)
C18H24Cl2N6O

>  <MolWeight> (381)
411.32876

>  <Cat> (381)
S8366

>  <Name> (381)
CRT0066101 dihydrochloride

>  <Synonyms> (381)
CRT0066101 2HCl

>  <Target> (381)
PKD

>  <Form> (381)
dihydrochloride

>  <CAS> (381)
1883545-60-5

>  <URL> (381)
https://www.selleckchem.com/products/crt0066101-dihydrochloride.html

$$$$
SGC2085.cdx
csChFnd80/08072617182D

 23 24  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 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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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  2  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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 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
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
M  END
>  <Mol_ID> (382)
382

>  <Formula> (382)
C19H24N2O2

>  <MolWeight> (382)
312.40606

>  <Cat> (382)
S8340

>  <Name> (382)
SGC2085

>  <Synonyms> (382)
N/A

>  <Target> (382)
Histone Methyltransferase,PRMT

>  <Form> (382)
free base

>  <CAS> (382)
1821908-48-8

>  <URL> (382)
http://selleckchem.com/products/sgc2085.html

$$$$
TMP195.cdx
csChFnd80/08072617182D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9865    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9233    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2233    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8539    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    1.8457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    4.2573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3156    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8851    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2774    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1003    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5309    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1385    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  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  1  0  0  0  0
 23 13  2  0  0  0  0
 18 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
 21 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> (383)
383

>  <Formula> (383)
C23H19F3N4O3

>  <MolWeight> (383)
456.4171696

>  <Cat> (383)
S8502

>  <Name> (383)
TMP195

>  <Synonyms> (383)
TFMO 2

>  <Target> (383)
HDAC

>  <Form> (383)
free base

>  <CAS> (383)
1314891-22-9

>  <URL> (383)
http://selleckchem.com/products/tmp195.html

$$$$
SF2523.cdx
csChFnd80/08072617182D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.5661    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    6.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    8.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    8.6316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    7.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   10.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    6.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    4.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    4.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    1.6226    0.0000 O   0  0  0  0  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  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 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
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (384)
384

>  <Formula> (384)
C19H17NO5S

>  <MolWeight> (384)
371.40698

>  <Cat> (384)
S8589

>  <Name> (384)
SF2523

>  <Synonyms> (384)
N/A

>  <Target> (384)
DNA-PK,Epigenetic Reader Domain,mTOR,PI3K

>  <Form> (384)
free base

>  <CAS> (384)
1174428-47-7

>  <URL> (384)
http://selleckchem.com/products/sf2523.html

$$$$
LW 6.cdx
csChFnd80/08072617182D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.9683    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    3.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    2.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2666    4.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643    2.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6669    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7683    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4669    2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7648    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4648    4.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7644    6.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8641    4.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5649    6.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    3.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    2.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  7  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
>  <Mol_ID> (385)
385

>  <Formula> (385)
C26H29NO5

>  <MolWeight> (385)
435.51216

>  <Cat> (385)
S8441

>  <Name> (385)
LW 6

>  <Synonyms> (385)
CAY10585, AC1-001

>  <Target> (385)
HIF

>  <Form> (385)
free base

>  <CAS> (385)
934593-90-5

>  <URL> (385)
http://selleckchem.com/products/lw-6.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/08072617182D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 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    4.9000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
    7.2746    4.2000    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
    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
    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 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
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    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
  4  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
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 13 22  2  0  0  0  0
  9 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  9  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (386)
386

>  <Formula> (386)
C22H19FN4O2

>  <MolWeight> (386)
390.4102632

>  <Cat> (386)
S8567

>  <Name> (386)
Tucidinostat (Chidamide)

>  <Synonyms> (386)
HBI-8000, CS-055

>  <Target> (386)
HDAC

>  <Form> (386)
free base

>  <CAS> (386)
1616493-44-7

>  <URL> (386)
http://selleckchem.com/products/tucidinostat-chidamide.html

$$$$
3-TYP.cdx
csChFnd80/08072617182D

 11 12  0  0  0  0  0  0  0  0999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    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
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
>  <Mol_ID> (387)
387

>  <Formula> (387)
C7H6N4

>  <MolWeight> (387)
146.14934

>  <Cat> (387)
S8628

>  <Name> (387)
3-TYP

>  <Synonyms> (387)
3-(1H-1,2,3-triazol-4-yl) pyridine

>  <Target> (387)
Sirtuin

>  <Form> (387)
free base

>  <CAS> (387)
120241-79-4

>  <URL> (387)
http://selleckchem.com/products/3-typ.html

$$$$
PF-06726304.cdx
csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    6.5291    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
  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  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
  6 23  1  0  0  0  0
  3 24  1  0  0  0  0
 11 25  2  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 11  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (388)
388

>  <Formula> (388)
C22H21Cl2N3O3

>  <MolWeight> (388)
446.32644

>  <Cat> (388)
S8494

>  <Name> (388)
PF-06726304

>  <Synonyms> (388)
PF-6726304

>  <Target> (388)
EZH1/2,Histone Methyltransferase

>  <Form> (388)
free base

>  <CAS> (388)
1616287-82-1

>  <URL> (388)
http://selleckchem.com/products/pf-06726304.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/08072617182D

 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> (389)
389

>  <Formula> (389)
C20H18N4O2S2

>  <MolWeight> (389)
410.51252

>  <Cat> (389)
S8588

>  <Name> (389)
ACSS2 inhibitor

>  <Synonyms> (389)
N/A

>  <Target> (389)
ACSS2,RSV

>  <Form> (389)
free base

>  <CAS> (389)
508186-14-9

>  <URL> (389)
http://selleckchem.com/products/acss2-inhibitor.html

$$$$
PF-06409577.cdx
csChFnd80/08072617182D

 24 27  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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    4.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    5.8899    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
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  7  1  0  0  0  0
M  END
>  <Mol_ID> (390)
390

>  <Formula> (390)
C19H16ClNO3

>  <MolWeight> (390)
341.78824

>  <Cat> (390)
S8335

>  <Name> (390)
PF-06409577

>  <Synonyms> (390)
N/A

>  <Target> (390)
AMPK

>  <Form> (390)
free base

>  <CAS> (390)
1467057-23-3

>  <URL> (390)
http://selleckchem.com/products/pf-06409577.html

$$$$
ACY-738.cdx
csChFnd80/08072617182D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  7  1  0  0  0  0
M  END
>  <Mol_ID> (391)
391

>  <Formula> (391)
C14H14N4O2

>  <MolWeight> (391)
270.28656

>  <Cat> (391)
S8648

>  <Name> (391)
ACY-738

>  <Synonyms> (391)
N/A

>  <Target> (391)
HDAC

>  <Form> (391)
free base

>  <CAS> (391)
1375465-91-0

>  <URL> (391)
http://selleckchem.com/products/acy-738.html

$$$$
GSK3326595 (EPZ015938).cdx
csChFnd80/08072617182D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   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 N   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  1  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    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
   18.1865    4.2000    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
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  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  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
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  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  2  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
 26 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 27  1  0  0  0  0
M  END
>  <Mol_ID> (392)
392

>  <Formula> (392)
C24H32N6O3

>  <MolWeight> (392)
452.54928

>  <Cat> (392)
S8664

>  <Name> (392)
Pemrametostat (GSK3326595)

>  <Synonyms> (392)
EPZ015938

>  <Target> (392)
Histone Methyltransferase,PRMT

>  <Form> (392)
free base

>  <CAS> (392)
1616392-22-3

>  <URL> (392)
http://selleckchem.com/products/gsk3326595-epz015938.html

$$$$
Adenosine Dialdehyde (ADOX).cdx
csChFnd80/08072617182D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.3816    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293    3.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    2.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479    1.6002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    5.1694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4087    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    7.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    6.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    5.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    4.3004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8810    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    5.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 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
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (393)
393

>  <Formula> (393)
C10H11N5O4

>  <MolWeight> (393)
265.22544

>  <Cat> (393)
S8608

>  <Name> (393)
Adenosine Dialdehyde (ADOX)

>  <Synonyms> (393)
N/A

>  <Target> (393)
SAM MTase,Transferase

>  <Form> (393)
free base

>  <CAS> (393)
34240-05-6

>  <URL> (393)
http://selleckchem.com/products/adenosine-dialdehyde-adox.html

$$$$
OSS_128167.cdx
csChFnd80/08072617182D

 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> (394)
394

>  <Formula> (394)
C19H14N2O6

>  <MolWeight> (394)
366.32426

>  <Cat> (394)
S8627

>  <Name> (394)
OSS_128167

>  <Synonyms> (394)
SIRT6-IN-1

>  <Target> (394)
HBV,Sirtuin

>  <Form> (394)
free base

>  <CAS> (394)
887686-02-4

>  <URL> (394)
http://selleckchem.com/products/oss-128167.html

$$$$
LLY-283.cdx
csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.5072    9.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    7.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    9.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196   10.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   10.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    9.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    8.1640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    6.8325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4116    6.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7431    4.5673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5660    5.6999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2790    4.1770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    3.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    5.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196   12.0966    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  2  1  0  0  0  0
 10  9  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  1  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
 13 23  1  6  0  0  0
 14 24  1  6  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (395)
395

>  <Formula> (395)
C17H18N4O4

>  <MolWeight> (395)
342.34922

>  <Cat> (395)
S8479

>  <Name> (395)
LLY-284

>  <Synonyms> (395)
N/A

>  <Target> (395)
PRMT

>  <Form> (395)
free base

>  <CAS> (395)
2226515-75-7

>  <URL> (395)
https://www.selleckchem.com/products/lly-284.html

$$$$
PF-06651600.cdx
csChFnd80/08072617182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    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
    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
    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 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    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    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
 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 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  1  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
M  END
>  <Mol_ID> (396)
396

>  <Formula> (396)
C15H19N5O

>  <MolWeight> (396)
285.34426

>  <Cat> (396)
S8538

>  <Name> (396)
Ritlecitinib (PF-06651600)

>  <Synonyms> (396)
N/A

>  <Target> (396)
JAK

>  <Form> (396)
free base

>  <CAS> (396)
1792180-81-4

>  <URL> (396)
http://selleckchem.com/products/pf-06651600.html

$$$$
JQ-EZ-05 (JQEZ5).cdx
csChFnd80/08072617182D

 40 44  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   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
   12.2434    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6760    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0454    2.8448    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 N   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
   12.1244   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   12.6000    0.0000 C   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   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  7  1  0  0  0  0
 23 26  1  0  0  0  0
 20 27  2  0  0  0  0
 20 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  2  0  0  0  0
 34 35  1  0  0  0  0
 35 30  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
 33 39  1  0  0  0  0
 31 40  2  0  0  0  0
M  END
>  <Mol_ID> (397)
397

>  <Formula> (397)
C30H38N8O2

>  <MolWeight> (397)
542.67512

>  <Cat> (397)
S8607

>  <Name> (397)
JQ-EZ-05 (JQEZ5)

>  <Synonyms> (397)
N/A

>  <Target> (397)
EZH1/2,Histone Methyltransferase

>  <Form> (397)
free base

>  <CAS> (397)
1913252-04-6

>  <URL> (397)
http://selleckchem.com/products/jq-ez-05-jqez5.html

$$$$
SNS-314.cdx
csChFnd80/08072617182D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.1148    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    2.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    4.3233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    6.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    6.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    5.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    3.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026    2.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560    4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934    5.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536    7.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650    7.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    5.6641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (398)
398

>  <Formula> (398)
C18H15ClN6OS2

>  <MolWeight> (398)
430.9343

>  <Cat> (398)
S8699

>  <Name> (398)
SNS-314 Mesylate

>  <Synonyms> (398)
N/A

>  <Target> (398)
Aurora Kinase

>  <Form> (398)
Mesylate

>  <CAS> (398)
1146618-41-8

>  <URL> (398)
http://selleckchem.com/products/sns-314.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/08072617182D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (399)
399

>  <Formula> (399)
C8H6N2O

>  <MolWeight> (399)
146.14604

>  <Cat> (399)
S9360

>  <Name> (399)
4-Hydroxyquinazoline

>  <Synonyms> (399)
Quinazolin-4-ol, 4-Quinazolinol

>  <Target> (399)
PARP

>  <Form> (399)
free base

>  <CAS> (399)
491-36-1

>  <URL> (399)
https://www.selleckchem.com/products/4-hydroxyquinazoline-.html

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/08072617182D

 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> (400)
400

>  <Formula> (400)
C41H32O26

>  <MolWeight> (400)
940.67718

>  <Cat> (400)
S9399

>  <Name> (400)
1,2,3,4,6-O-Pentagalloylglucose

>  <Target> (400)
Others

>  <Form> (400)
free base

>  <CAS> (400)
14937-32-7

>  <URL> (400)
https://www.selleckchem.com/products/o-pentagalloylglucose.html

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/08072617182D

 53 56  0  0  0  0  0  0  0  0999 V2000
   15.7623    6.2995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0516    7.6713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5491    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5491    2.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3671    6.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7623    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3359    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8385    8.3713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1226    2.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1226    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7978    7.4334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4261    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7384   13.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3302    8.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5937   11.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6045   14.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4748    9.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7533   10.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9027   11.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1812   12.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3151   11.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3260   13.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3456   10.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    6.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1528    6.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7623    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6937    9.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0169   13.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7539   15.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7230   11.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4307    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    4.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9967    9.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0324   16.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0015   11.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  6  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  2  0  0  0  0
  2 15  1  6  0  0  0
 16 29  1  0  0  0  0
 17 30  2  0  0  0  0
 18 28  2  0  0  0  0
 19 31  1  0  0  0  0
 20 15  1  0  0  0  0
 21 33  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
 30 26  1  0  0  0  0
 31 26  2  0  0  0  0
 11 32  1  1  0  0  0
 33 32  1  0  0  0  0
 34 20  2  0  0  0  0
 35 21  2  0  0  0  0
  1 36  1  6  0  0  0
  4 37  1  6  0  0  0
  7 38  1  1  0  0  0
  9 39  1  1  0  0  0
 10 40  1  6  0  0  0
 41 13  1  0  0  0  0
 42 14  1  0  0  0  0
 43 16  1  0  0  0  0
 44 19  1  0  0  0  0
 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
 12 47  1  6  0  0  0
 48 36  1  0  0  0  0
 49 47  1  0  0  0  0
 50 44  1  0  0  0  0
 51 46  1  0  0  0  0
 52 45  1  0  0  0  0
 53 43  1  0  0  0  0
  9 12  1  0  0  0  0
  7 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (401)
401

>  <Formula> (401)
C34H42O19

>  <MolWeight> (401)
754.68588

>  <Cat> (401)
S9401

>  <Name> (401)
3,6'-Disinapoyl sucrose

>  <Synonyms> (401)
Disinapoyl sucrose

>  <Target> (401)
Others

>  <Form> (401)
free base

>  <CAS> (401)
139891-98-8

>  <URL> (401)
https://www.selleckchem.com/products/3-6-disinapoyl-sucrose.html

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/08072617182D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2697    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    2.8121    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0490    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6669    8.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    6.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    9.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    8.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8364    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
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 14  1  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  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
 18 23  1  0  0  0  0
 19 22  2  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> (402)
402

>  <Formula> (402)
C22H24NO4+

>  <MolWeight> (402)
366.43026

>  <Cat> (402)
S9431

>  <Name> (402)
Dehydrocorydalin

>  <Target> (402)
Immunology & Inflammation related

>  <Form> (402)
free base

>  <CAS> (402)
30045-16-0

>  <URL> (402)
https://www.selleckchem.com/products/dehydrocorydalin.html

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/08072617182D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4156    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 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  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (403)
403

>  <Formula> (403)
C22H34O3

>  <MolWeight> (403)
346.50356

>  <Cat> (403)
S9432

>  <Name> (403)
Ginkgolic Acid

>  <Target> (403)
Histone Acetyltransferase,SUMO

>  <Form> (403)
free base

>  <CAS> (403)
22910-60-7

>  <URL> (403)
https://www.selleckchem.com/products/ginkgolic-acid-s9432.html

$$$$
S9436 Pinoresinol dimethyl ether.cdx
csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.3322    2.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2008    4.1897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5705    4.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2696    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7180    5.8715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5016    5.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393    6.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9268    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281    7.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417    8.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546    7.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3530    6.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397    5.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.0037    0.0000 O   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
   12.5618    5.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5634    8.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716    7.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7702    6.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360    4.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    3.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  6  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  6  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
  3 30  1  6  0  0  0
M  END
>  <Mol_ID> (404)
404

>  <Formula> (404)
C22H26O6

>  <MolWeight> (404)
386.43824

>  <Cat> (404)
S9436

>  <Name> (404)
Pinoresinol dimethyl ether

>  <Target> (404)
PDE

>  <Form> (404)
free base

>  <CAS> (404)
29106-36-3

>  <URL> (404)
https://www.selleckchem.com/products/pinoresinol-dimethyl-ether.html

$$$$
S9445 Ginkgolic Acid (C130).cdx
csChFnd80/08072617182D

 23 23  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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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    4.2000    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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
   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
   15.7617    2.1000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 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
M  END
>  <Mol_ID> (405)
405

>  <Formula> (405)
C20H32O3

>  <MolWeight> (405)
320.46628

>  <Cat> (405)
S9445

>  <Name> (405)
Ginkgolic Acid (C13:0)

>  <Target> (405)
Histone Acetyltransferase,SUMO

>  <Form> (405)
free base

>  <CAS> (405)
20261-38-5

>  <URL> (405)
https://www.selleckchem.com/products/ginkgolic-acid-s9445.html

$$$$

csChFnd80/08072617182D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    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
  9 11  1  0  0  0  0
  8 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  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
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (406)
406

>  <Formula> (406)
C17H13ClNO5P

>  <MolWeight> (406)
377.715581

>  <Cat> (406)
S8409

>  <Name> (406)
KG-501 (2-naphthol-AS-E-phosphate)

>  <Synonyms> (406)
N/A

>  <Target> (406)
Epigenetic Reader Domain

>  <Form> (406)
Free Base

>  <CAS> (406)
18228-17-6

>  <URL> (406)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

$$$$

csChFnd80/08072617182D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.2034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    0.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197    3.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502    4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    4.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8349    4.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    5.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    5.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    1.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883    6.5380    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  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  4 17  2  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
  1 20  1  1  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (407)
407

>  <Formula> (407)
C16H15FN4O

>  <MolWeight> (407)
298.3149032

>  <Cat> (407)
S8592

>  <Name> (407)
Pamiparib (BGB-290)

>  <Synonyms> (407)
N/A

>  <Target> (407)
PARP

>  <Form> (407)
Free Base

>  <CAS> (407)
1446261-44-4

>  <URL> (407)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/08072617182D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6326    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
    0.8229    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3709    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7709    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4709    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4709    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5709    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6709    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6709    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  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 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
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <Mol_ID> (408)
408

>  <Formula> (408)
C24H18ClN3O3

>  <MolWeight> (408)
431.87102

>  <Cat> (408)
S8654

>  <Name> (408)
ex229 (compound 991)

>  <Synonyms> (408)
N/A

>  <Target> (408)
AMPK

>  <Form> (408)
Free Base

>  <CAS> (408)
1219739-36-2

>  <URL> (408)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/08072617182D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4700    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    5.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0493    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    8.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5322    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095    4.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    2.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    0.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 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 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
M  END
>  <Mol_ID> (409)
409

>  <Formula> (409)
C20H21N3O5S

>  <MolWeight> (409)
415.46284

>  <Cat> (409)
S8714

>  <Name> (409)
INCB057643

>  <Synonyms> (409)
N/A

>  <Target> (409)
Epigenetic Reader Domain

>  <Form> (409)
Free Base

>  <CAS> (409)
1820889-23-3

>  <URL> (409)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/08072617182D

 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> (410)
410

>  <Formula> (410)
C28H30FN3O4

>  <MolWeight> (410)
491.5539032

>  <Cat> (410)
S8723

>  <Name> (410)
ABBV-744

>  <Synonyms> (410)
N/A

>  <Target> (410)
Epigenetic Reader Domain

>  <Form> (410)
Free Base

>  <CAS> (410)
2138861-99-9

>  <URL> (410)
http://www.selleckchem.com/products/abbv-744.html

$$$$

csChFnd80/08072617182D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    7.2746    4.2000    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
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 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    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
   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 S   0  0  3  0  0  0  0  0  0  0  0  0
   13.8492    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    1.5876    0.0000 N   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
    6.0622    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  END
>  <Mol_ID> (411)
411

>  <Formula> (411)
C18H18FN5O2S

>  <MolWeight> (411)
387.4312232

>  <Cat> (411)
S8727

>  <Name> (411)
Atuveciclib (BAY-1143572)

>  <Synonyms> (411)
N/A

>  <Target> (411)
CDK

>  <Form> (411)
Free Base

>  <CAS> (411)
1414943-88-6

>  <URL> (411)
http://www.selleckchem.com/products/atuveciclib-bay-1143572.html

$$$$

csChFnd80/08072617182D

 36 40  0  0  0  0  0  0  0  0999 V2000
    3.6373   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 N   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
    7.2746    9.8000    0.0000 N   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
    8.4870   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185   10.0674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185   12.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 N   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    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
    2.4249    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 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
  8 10  1  0  0  0  0
 10 11  2  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 18  1  0  0  0  0
 15 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
 25 29  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 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (412)
412

>  <Formula> (412)
C26H26FN7O2

>  <MolWeight> (412)
487.5287432

>  <Cat> (412)
S8741

>  <Name> (412)
Avitinib (AC0010)

>  <Synonyms> (412)
Abivertinib

>  <Target> (412)
BTK,EGFR

>  <Form> (412)
Free Base

>  <CAS> (412)
1557267-42-1

>  <URL> (412)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/08072617182D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.6273    3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    4.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    4.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    2.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    5.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765    4.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581    0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597    6.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596    6.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8781    7.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7368    8.7590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    7.9241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    5.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5736    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5201    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    5.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (413)
413

>  <Formula> (413)
C22H18N4

>  <MolWeight> (413)
338.40512

>  <Cat> (413)
S8749

>  <Name> (413)
MBQ-167

>  <Synonyms> (413)
N/A

>  <Target> (413)
Rho

>  <Form> (413)
Free Base

>  <CAS> (413)
2097938-73-1

>  <URL> (413)
http://www.selleckchem.com/products/mbq-167.html

$$$$

csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 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
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  3  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  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
 14 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
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (414)
414

>  <Formula> (414)
C16H16N4O2

>  <MolWeight> (414)
296.32384

>  <Cat> (414)
S8763

>  <Name> (414)
ZL0420

>  <Synonyms> (414)
N/A

>  <Target> (414)
Epigenetic Reader Domain

>  <Form> (414)
Free Base

>  <CAS> (414)
2229039-45-4

>  <URL> (414)
http://www.selleckchem.com/products/zl0420.html

$$$$

csChFnd80/08072617182D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.3587    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2084    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6333    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6333    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8457    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0582    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8457    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    1.8904    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
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 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
  8 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  8  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  8  1  0  0  0  0
 25 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (415)
415

>  <Formula> (415)
C23H32N2O2

>  <MolWeight> (415)
368.51238

>  <Cat> (415)
S8771

>  <Name> (415)
IDF-11774

>  <Synonyms> (415)
N/A

>  <Target> (415)
HIF

>  <Form> (415)
Free Base

>  <CAS> (415)
1429054-28-3

>  <URL> (415)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/08072617182D

 46 50  0  0  0  0  0  0  0  0999 V2000
   12.1266    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    3.5018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7717    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7912    5.0576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9824    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1996    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9156    5.5392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9156    6.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736    8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2695    7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6113    6.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0882    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8759    6.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8776    8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6654    9.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9351    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856    9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856   10.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2982    8.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  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
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 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
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 27  1  0  0  0  0
 23 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 22 35  1  1  0  0  0
 26 35  1  6  0  0  0
 12 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 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
 41 43  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5 23  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (416)
416

>  <Formula> (416)
C38H46O8

>  <MolWeight> (416)
630.76704

>  <Cat> (416)
S9031

>  <Name> (416)
Gambogenic acid

>  <Target> (416)
EZH1/2,FGFR

>  <Form> (416)
free base

>  <CAS> (416)
173932-75-7

>  <URL> (416)
https://www.selleckchem.com/products/gambogenic-acid.html

$$$$
S9057 Sinigrin.cdx
csChFnd80/08072617182D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.8369    3.5228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6376    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    2.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0494    4.2228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    3.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0688    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2188    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    6.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    1.3827    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
    4.8348    7.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    7.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    8.4280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4716    8.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    9.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    9.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    7.2152    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2209    7.2717    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  6  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  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
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (417)
417

>  <Formula> (417)
C10H16KNO9S2

>  <MolWeight> (417)
397.46364

>  <Cat> (417)
S9057

>  <Name> (417)
Sinigrin

>  <Synonyms> (417)
Allylglucosinolate, 2-Propenylglucosinolate

>  <Target> (417)
Fungal,Immunology & Inflammation related

>  <Form> (417)
free base

>  <CAS> (417)
3952-98-5

>  <URL> (417)
https://www.selleckchem.com/products/sinigrin.html

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/08072617182D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4999    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    1.4000    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    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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  2  0  0  0  0
  3 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
  1 22  1  0  0  0  0
  6 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (418)
418

>  <Formula> (418)
C21H20O6

>  <MolWeight> (418)
368.3799

>  <Cat> (418)
S9080

>  <Name> (418)
Anhydroicaritin

>  <Synonyms> (418)
Cycloicaritin

>  <Target> (418)
Others

>  <Form> (418)
free base

>  <CAS> (418)
118525-40-9

>  <URL> (418)
https://www.selleckchem.com/products/anhydroicaritin.html

$$$$
S9100 Fraxinellone.cdx
csChFnd80/08072617182D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4309    3.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7621    3.9416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4309    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    4.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    5.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    6.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    0.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9181    6.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  6  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (419)
419

>  <Formula> (419)
C14H16O3

>  <MolWeight> (419)
232.27504

>  <Cat> (419)
S9100

>  <Name> (419)
Fraxinellone

>  <Target> (419)
Immunology & Inflammation related

>  <Form> (419)
free base

>  <CAS> (419)
28808-62-0

>  <URL> (419)
https://www.selleckchem.com/products/fraxinellone.html

$$$$

csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.5543    4.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5543    2.7637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6490    1.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0139    2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0139    4.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6490    5.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.3311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6593    6.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    7.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2970    5.5065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0017    6.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3640    7.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920    1.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    0.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979    5.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640    8.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    7.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    6.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037    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  7  1  6  0  0  0
  1  7  1  6  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13  1  1  0  0  0  0
 12 14  1  0  0  0  0
 14  6  1  0  0  0  0
 12 15  1  1  0  0  0
 14 15  1  1  0  0  0
  4 16  1  0  0  0  0
 10 17  1  1  0  0  0
  2 18  1  1  0  0  0
  3 19  1  1  0  0  0
 13 20  1  6  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
  7 23  2  0  0  0  0
  9 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (420)
420

>  <Formula> (420)
C20H28O5

>  <MolWeight> (420)
348.43332

>  <Cat> (420)
S9101

>  <Name> (420)
Ingenol

>  <Target> (420)
PKC

>  <Form> (420)
free base

>  <CAS> (420)
30220-46-3

>  <URL> (420)
https://www.selleckchem.com/products/ingenol.html

$$$$
S9141 Berbamine.cdx
csChFnd80/08072617182D

 45 51  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    5.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    6.2263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7398    7.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    8.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    8.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    7.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    9.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   10.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    9.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   12.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   11.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    5.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    3.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    3.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    1.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709    1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120    1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    3.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    3.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9441    3.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9436    5.3435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3255    5.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784    7.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820    8.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2121    7.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1914    8.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    8.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    7.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681    6.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3154    4.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    6.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    9.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    9.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   10.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347   11.3220    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
  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
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 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
 15 20  1  0  0  0  0
 18 21  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
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 35 39  2  0  0  0  0
 31 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41  7  1  0  0  0  0
  8 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (421)
421

>  <Formula> (421)
C37H40N2O6

>  <MolWeight> (421)
608.7233

>  <Cat> (421)
S9141

>  <Name> (421)
Berbamine

>  <Synonyms> (421)
BA, BBM

>  <Target> (421)
Apoptosis related,Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (421)
free base

>  <CAS> (421)
478-61-5

>  <URL> (421)
https://www.selleckchem.com/products/berbamine.html

$$$$
S9148 Peiminine.cdx
csChFnd80/08072617182D

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.7457    4.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9116    3.4804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5798    3.4804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7691    5.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    4.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9116    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    2.1036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3727    4.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    5.4372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1791    3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615    6.2281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3861    4.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    2.1036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3861    5.5368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1615    7.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988    6.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3684    8.3904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988    7.7047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1572    6.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5127    4.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684    9.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8058    8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5754   10.5581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8058    9.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5754   11.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    0.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    4.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    2.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    2.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    6.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988    9.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615    4.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116    4.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    6.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  6  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  6  0  0  0
 21 25  1  1  0  0  0
 22 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  1  0  0  0
 28 29  1  0  0  0  0
  3 32  1  1  0  0  0
  1 33  1  6  0  0  0
  5 34  1  6  0  0  0
 18 35  1  6  0  0  0
 23 36  1  6  0  0  0
 14 37  1  1  0  0  0
  2 38  1  1  0  0  0
  9 39  1  6  0  0  0
M  END
>  <Mol_ID> (422)
422

>  <Formula> (422)
C27H43NO3

>  <MolWeight> (422)
429.63522

>  <Cat> (422)
S9148

>  <Name> (422)
Peiminine

>  <Synonyms> (422)
Verticinone, Zhebeinone, Raddeanine

>  <Target> (422)
Immunology & Inflammation related

>  <Form> (422)
free base

>  <CAS> (422)
18059-10-4

>  <URL> (422)
https://www.selleckchem.com/products/peiminine.html

$$$$
S9162 Rubimaillin.cdx
csChFnd80/08072617182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.7915    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    6.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    6.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044    5.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    7.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089    6.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    8.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    6.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232    3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295    1.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072    7.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (423)
423

>  <Formula> (423)
C17H16O4

>  <MolWeight> (423)
284.30654

>  <Cat> (423)
S9162

>  <Name> (423)
Rubimaillin

>  <Synonyms> (423)
Mollugin

>  <Target> (423)
Acyltransferase

>  <CAS> (423)
55481-88-4

>  <URL> (423)
https://www.selleckchem.com/products/rubimaillin.html

$$$$
S9189 Oroxin A.cdx
csChFnd80/08072617182D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (424)
424

>  <Formula> (424)
C21H20O10

>  <MolWeight> (424)
432.3775

>  <Cat> (424)
S9189

>  <Name> (424)
Oroxin A

>  <Synonyms> (424)
Baicalein 7-O-glucoside

>  <Target> (424)
PPAR

>  <Form> (424)
free base

>  <CAS> (424)
57396-78-8

>  <URL> (424)
https://www.selleckchem.com/products/oroxin-a.html

$$$$
S9192 Vitexin.cdx
csChFnd80/08072617182D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.7594    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    7.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    5.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    4.2008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3500    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    8.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    6.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    3.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    3.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3500    7.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    7.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    9.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    9.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    5.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    2.0738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7864    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0251    4.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5650    6.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    1.3632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1788    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235    1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5660    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    4.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9972    3.5129    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  1  0  0  0  0
 17 22  2  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  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  6  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (425)
425

>  <Formula> (425)
C21H20O10

>  <MolWeight> (425)
432.3775

>  <Cat> (425)
S9192

>  <Name> (425)
Vitexin

>  <Synonyms> (425)
Apigenin-8-C-glucoside

>  <Target> (425)
Others

>  <Form> (425)
free base

>  <CAS> (425)
3681-93-4

>  <URL> (425)
https://www.selleckchem.com/products/vitexin.html

$$$$
S9204 Oroxylin A.cdx
csChFnd80/08072617182D

 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> (426)
426

>  <Formula> (426)
C16H12O5

>  <MolWeight> (426)
284.26348

>  <Cat> (426)
S9204

>  <Name> (426)
Oroxylin A

>  <Synonyms> (426)
6-Methoxybaicalein

>  <Target> (426)
Immunology & Inflammation related

>  <Form> (426)
free base

>  <CAS> (426)
480-11-5

>  <URL> (426)
https://www.selleckchem.com/products/oroxylin-a.html

$$$$
S9230 Vaccarin.cdx
csChFnd80/08072617182D

 51 56  0  0  0  0  0  0  0  0999 V2000
    6.0612    9.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    8.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    7.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    8.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    9.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   10.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    7.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    8.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    9.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979   10.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290   10.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    6.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    9.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534   10.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412   12.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7657   12.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   10.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    6.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    7.6977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6367    8.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    7.6977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4245    6.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6367    5.5965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8489    6.2968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6367    4.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    5.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    4.1956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8421    3.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    1.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2734    2.0944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2734    3.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4789    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789    4.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9779   11.9001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9779   10.4992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1901    9.7989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4024   10.4992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4024   11.9001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1901   12.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6146   12.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1901    8.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7657    9.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6146    9.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8268   11.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  0  0  0  0
 21  2  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 23 28  1  1  0  0  0
 24 29  1  6  0  0  0
 26 30  1  6  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 35 37  1  1  0  0  0
 28 38  1  0  0  0  0
 36 39  1  6  0  0  0
 34 40  1  1  0  0  0
 41 18  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
M  END
>  <Mol_ID> (427)
427

>  <Formula> (427)
C32H38O19

>  <MolWeight> (427)
726.63272

>  <Cat> (427)
S9230

>  <Name> (427)
Vaccarin

>  <Target> (427)
Others

>  <Form> (427)
free base

>  <CAS> (427)
53452-16-7

>  <URL> (427)
https://www.selleckchem.com/products/vaccarin.html

$$$$
S9275 Isoguanosine.cdx
csChFnd80/08072617182D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6385    5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    5.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    7.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    3.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7930    6.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    7.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    7.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    2.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    3.4744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2112    7.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    9.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    1.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7082    2.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8307    4.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  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  1  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  2  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
 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> (428)
428

>  <Formula> (428)
C10H13N5O5

>  <MolWeight> (428)
283.24072

>  <Cat> (428)
S9275

>  <Name> (428)
Isoguanosine

>  <Synonyms> (428)
Crotonoside

>  <Target> (428)
FLT3,HDAC

>  <Form> (428)
free base

>  <CAS> (428)
1818-71-9

>  <URL> (428)
https://www.selleckchem.com/products/isoguanosine.html

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/08072617182D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    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
    4.8498    2.1000    0.0000 C   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
    4.8498    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
    4.8498    6.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248   11.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   10.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0001    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3869    3.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8218    2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869    6.0266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9566    7.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    6.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    6.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    2.8004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 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
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
M  END
>  <Mol_ID> (429)
429

>  <Formula> (429)
C17H26O11

>  <MolWeight> (429)
406.38174

>  <Cat> (429)
S9307

>  <Name> (429)
Shanzhiside methyl ester

>  <Target> (429)
Glucagon Receptor

>  <Form> (429)
free base

>  <CAS> (429)
64421-28-9

>  <URL> (429)
https://www.selleckchem.com/products/shanzhiside-methyl-ester.html

$$$$
S9319 Cryptochlorogenic acid.cdx
csChFnd80/08072617182D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.8119    2.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2368    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243    4.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6616    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6616    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8657    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2959    2.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2963    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    2.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5994    2.8101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5994    4.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4287    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    4.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8061    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    4.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    2.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    4.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 16  1  1  1  0  0  0
  2  4  2  0  0  0  0
  2  3  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
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (430)
430

>  <Formula> (430)
C16H18O9

>  <MolWeight> (430)
354.30872

>  <Cat> (430)
S9319

>  <Name> (430)
Cryptochlorogenic acid

>  <Synonyms> (430)
4-Caffeoylquinic acid, 4-O-Caffeoylquinic acid

>  <Target> (430)
Others

>  <Form> (430)
free base

>  <CAS> (430)
905-99-7

>  <URL> (430)
https://www.selleckchem.com/products/cryptochlorogenic-acid.html

$$$$
S9046 Berberine.cdx
csChFnd80/08072617182D

 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> (431)
431

>  <Formula> (431)
C20H18NO4+

>  <MolWeight> (431)
336.36122

>  <Cat> (431)
S9046

>  <Name> (431)
Berberine

>  <Synonyms> (431)
Umbellatine

>  <Target> (431)
Bacterial

>  <Form> (431)
free base

>  <CAS> (431)
2086-83-1

>  <URL> (431)
https://www.selleckchem.com/products/berberine.html

$$$$
S9024 AKBA.cdx
csChFnd80/08072617182D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.2032    5.0691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4151    4.3630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9859    4.3630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2032    6.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322    5.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4151    2.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151    5.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859    2.9508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7740    5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017    5.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151    7.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333    7.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322    6.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8494    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6164    3.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5568    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8494    7.1821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0613    5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    2.9508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4261    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613    6.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8494    8.5943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3869    2.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2785    7.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613    9.3002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6797    9.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    2.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2785    8.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613   10.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    4.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032    3.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017    1.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8653    6.0280    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  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
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  6  0  0  0
  6 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 39  1  6  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  6  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 40  1  1  0  0  0
 20 24  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  0  0  0  0
 25 32  1  1  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  6  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (432)
432

>  <Formula> (432)
C32H48O5

>  <MolWeight> (432)
512.72052

>  <Cat> (432)
S9024

>  <Name> (432)
3-O-Acetyl-11-keto-¦Â-boswellic acid (AKBA)

>  <Synonyms> (432)
FA42758

>  <Target> (432)
Lipoxygenase

>  <CAS> (432)
67416-61-9

>  <URL> (432)
https://www.selleckchem.com/products/akba.html

$$$$
S9379 Dihydrocoumarin.cdx
csChFnd80/08072617182D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4327    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    0.0002    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
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (433)
433

>  <Formula> (433)
C9H8O2

>  <MolWeight> (433)
148.15862

>  <Cat> (433)
S9379

>  <Name> (433)
Dihydrocoumarin

>  <Target> (433)
Others

>  <Form> (433)
free base

>  <CAS> (433)
119-84-6

>  <URL> (433)
https://www.selleckchem.com/products/dihydrocoumarin.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    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
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   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
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    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
  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 12  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 16  1  0  0  0  0
 13 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 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (434)
434

>  <Formula> (434)
C20H21N3O2

>  <MolWeight> (434)
335.39964

>  <Cat> (434)
S8049

>  <Name> (434)
Tubastatin A

>  <Target> (434)
Apoptosis related,Autophagy,HDAC

>  <CAS> (434)
1252003-15-8

>  <URL> (434)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/08072617182D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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  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
 11 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> (435)
435

>  <Formula> (435)
C15H16N2O2

>  <MolWeight> (435)
256.29974

>  <Cat> (435)
S8773

>  <Name> (435)
TH34

>  <Synonyms> (435)
N/A

>  <Target> (435)
HDAC

>  <Form> (435)
Free Base

>  <CAS> (435)
2196203-96-8

>  <URL> (435)
http://www.selleckchem.com/products/th34.html

$$$$

csChFnd80/08072617182D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2047    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
    1.2165    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    4.9047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791    1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9298    2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9298    3.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7207    4.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4934    3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    1.4526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7207    5.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    6.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    7.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    8.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037    7.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037    6.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (436)
436

>  <Formula> (436)
C18H13F2N3O3S

>  <MolWeight> (436)
389.3759264

>  <Cat> (436)
S8776

>  <Name> (436)
WM-1119

>  <Synonyms> (436)
N/A

>  <Target> (436)
Histone Acetyltransferase

>  <Form> (436)
Free Base

>  <CAS> (436)
2055397-28-7

>  <URL> (436)
http://www.selleckchem.com/products/wm-1119.html

$$$$

csChFnd80/08072617182D

 33 37  0  0  0  0  0  0  0  0999 V2000
   17.4509    3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0509    3.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9542    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2509    3.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9476    4.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3476    4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1476    4.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1542    2.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0575    0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2444    5.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    5.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245    4.4939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    6.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184    6.7591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813    4.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    6.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4738    7.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    4.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489    7.0131    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 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
 12 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
 15 20  2  0  0  0  0
 14 17  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
 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
 27 32  2  0  0  0  0
 24 27  1  0  0  0  0
 18 21  1  0  0  0  0
 19 33  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (437)
437

>  <Formula> (437)
C27H19ClN2O3

>  <MolWeight> (437)
454.90436

>  <Cat> (437)
S8803

>  <Name> (437)
MK-3903

>  <Synonyms> (437)
N/A

>  <Target> (437)
AMPK

>  <Form> (437)
Free Base

>  <CAS> (437)
1219737-12-8

>  <URL> (437)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/08072617182D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6428    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    3.9154    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4334    1.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    1.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    3.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    5.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    2.2421    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.6805    2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7929    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4681    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2557    2.9421    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  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (438)
438

>  <Formula> (438)
C12H21N5O3

>  <MolWeight> (438)
283.32684

>  <Cat> (438)
S9472

>  <Name> (438)
Oxtriphylline

>  <Synonyms> (438)
N/A

>  <Target> (438)
PDE Inhibitor, Adenosine receptor, & Histone deacetylase

>  <Form> (438)
Free Base

>  <CAS> (438)
4499-40-5

>  <URL> (438)
N/A

$$$$

csChFnd80/08072617182D

 68 71  0  0  0  0  0  0  0  0999 V2000
    3.6263    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2736    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7326    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9530    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3658    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5722    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7857    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9990    7.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    8.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7326    6.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5722    6.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7857    9.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9990    6.3002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4199    9.7924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6332   10.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   11.8946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4199   12.5931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2064   11.8946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2064   10.4908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7857    5.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7857    4.1977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9990    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2125    4.1977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2125    5.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   12.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   12.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4189    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5793    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   13.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9990    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4189    6.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   11.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666   12.5931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4800   11.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6935   12.5931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6935   13.9899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4800   14.6884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2666   13.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4800   16.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999   11.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602   14.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999   14.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1134   12.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3658    4.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1594    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9459    4.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7326    3.4993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7326    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9459    1.3969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1594    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5191    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5191    1.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3658    1.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
  2 13  1  0  0  0  0
  6 14  1  0  0  0  0
 15 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 20  2  0  0  0  0
  1 21  1  0  0  0  0
 11 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 25 19  1  1  0  0  0
 26 21  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  1  0  0  0  0
 31 26  1  0  0  0  0
 25 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 25  1  0  0  0  0
 30 37  1  1  0  0  0
 28 38  1  1  0  0  0
 35 39  1  1  0  0  0
 33 40  1  1  0  0  0
 31 41  1  6  0  0  0
 29 42  1  6  0  0  0
 34 43  1  6  0  0  0
 36 44  1  6  0  0  0
 38 45  1  0  0  0  0
 46 45  1  1  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
 50 52  1  1  0  0  0
 48 53  1  1  0  0  0
 51 54  1  6  0  0  0
 49 55  1  6  0  0  0
 53 56  1  0  0  0  0
 40 57  1  0  0  0  0
 58 57  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
 62 64  1  1  0  0  0
 60 65  1  1  0  0  0
 61 66  1  6  0  0  0
 63 67  1  6  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Mol_ID> (439)
439

>  <Formula> (439)
C44H64O24

>  <MolWeight> (439)
976.96456

>  <Cat> (439)
S9511

>  <Name> (439)
Crocin I

>  <Synonyms> (439)
N/A

>  <Target> (439)
Others

>  <Form> (439)
Free Base

>  <CAS> (439)
94238-00-3

>  <URL> (439)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/08072617182D

 55 61  0  0  0  0  0  0  0  0999 V2000
    2.7179    6.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    5.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    5.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    6.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    7.7455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    8.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    8.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375    8.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    9.9298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   10.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    4.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123    3.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    6.4741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    4.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   10.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1479   10.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3593    9.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722   10.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7844    9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9969   10.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2093    9.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4217   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6341    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4217   11.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8465   10.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0589    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0676    8.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2850    7.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5008    8.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5062    9.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2958   10.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5470   10.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9820   12.0648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6108   11.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6884   12.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9161   10.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6820   13.2772    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.0965   13.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7974   14.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1140   15.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7048   15.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9968   14.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7965   12.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8140   16.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  5  8  1  6  0  0  0
  6  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
  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 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
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  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
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 42  1  0  0  0  0
 45 46  2  0  0  0  0
 43 47  2  0  0  0  0
 44 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 48  1  0  0  0  0
 49 54  2  0  0  0  0
 51 55  2  0  0  0  0
M  END
>  <Mol_ID> (440)
441

>  <Formula> (440)
C38H37ClN8O7S

>  <MolWeight> (440)
785.26778

>  <Cat> (440)
S8296

>  <Name> (440)
dBET1

>  <Synonyms> (440)
N/A

>  <Target> (440)
Epigenetic Reader Domain,PROTAC

>  <Form> (440)
free base

>  <CAS> (440)
1799711-21-9

>  <URL> (440)
http://www.selleck.cn/products/bet1.html

$$$$

csChFnd80/08072617182D

 59 65  0  0  0  0  0  0  0  0999 V2000
    2.7179    6.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    5.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438    6.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    7.7456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    8.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    8.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    8.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    9.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   10.3684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    9.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    9.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    4.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    3.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    6.4741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    4.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    9.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   10.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1480   10.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    9.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   10.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7845    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1118    9.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3243   10.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5367    9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3243   11.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7491   10.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9615    9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9702    8.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1876    7.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4034    8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4088    9.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1984   10.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4497   10.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8847   11.9918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5134   11.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5910   12.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8188   10.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5847   13.2042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.9992   13.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   14.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0167   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6074   15.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8994   14.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6991   11.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7167   16.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2095    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4219   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6343    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8468   10.5500    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  7  1  0  0  0  0
  7  1  1  0  0  0  0
  5  8  1  6  0  0  0
  6  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
  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 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
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  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
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 42  1  0  0  0  0
 45 46  2  0  0  0  0
 43 47  2  0  0  0  0
 44 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 48  1  0  0  0  0
 49 54  2  0  0  0  0
 51 55  2  0  0  0  0
 31 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 32  1  0  0  0  0
M  END
>  <Mol_ID> (441)
442

>  <Formula> (441)
C42H45ClN8O7S

>  <MolWeight> (441)
841.3741

>  <Cat> (441)
S8762

>  <Name> (441)
dBET6

>  <Synonyms> (441)
N/A

>  <Target> (441)
Apoptosis related,Epigenetic Reader Domain,Myc,PROTAC

>  <Form> (441)
free base

>  <CAS> (441)
1950634-92-0

>  <URL> (441)
http://www.selleck.cn/products/dbet6.html

$$$$

csChFnd80/08072617182D

 22 24  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
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    5.8899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7872    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    6.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    5.8899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    4.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    7.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 12 10  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 12  1  0  0  0  0
 14 16  1  6  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
 17 22  2  0  0  0  0
M  END
>  <Mol_ID> (442)
443

>  <Formula> (442)
C14H21N5O2S

>  <MolWeight> (442)
323.41384

>  <Cat> (442)
S8765

>  <Name> (442)
Abrocitinib (PF-04965842)

>  <Synonyms> (442)
N/A

>  <Target> (442)
JAK

>  <Form> (442)
free base

>  <CAS> (442)
1622902-68-4

>  <URL> (442)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/08072617182D

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.7741    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    0.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    4.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    6.2833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9613    6.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055    6.3235    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8055    4.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    9.1159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1894    9.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   10.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    9.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   11.2433    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326    1.1654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    2.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2200    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    4.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    4.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 14 13  1  6  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  4 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  2  0  0  0  0
 25 21  1  0  0  0  0
 23 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (443)
444

>  <Formula> (443)
C18H21F2N7O

>  <MolWeight> (443)
389.4024464

>  <Cat> (443)
S8804

>  <Name> (443)
Brepocitinib (PF-06700841)

>  <Synonyms> (443)
PF-841

>  <Target> (443)
JAK

>  <Form> (443)
Free Base

>  <CAS> (443)
1883299-62-4

>  <URL> (443)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/08072617182D

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    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
    7.2746    7.7000    0.0000 N   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    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
   12.1244    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
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    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
   10.9119    8.4000    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
    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   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 Cl  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
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793    2.1365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 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 20  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 15 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 15  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 22 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
M  END
>  <Mol_ID> (444)
445

>  <Formula> (444)
C33H31Cl2N3O5

>  <MolWeight> (444)
620.52234

>  <Cat> (444)
S8846

>  <Name> (444)
compound 3i (666-15)

>  <Synonyms> (444)
N/A

>  <Target> (444)
Epigenetic Reader Domain

>  <Form> (444)
Free Base

>  <CAS> (444)
1433286-70-4

>  <URL> (444)
http://www.selleck.cn/products/compound-3i.html

$$$$

csChFnd80/08072617182D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6430    6.3103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    7.7175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    5.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    6.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    5.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  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
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (445)
446

>  <Formula> (445)
C17H18F2N2O

>  <MolWeight> (445)
304.3344264

>  <Cat> (445)
S2132

>  <Name> (445)
SR-4370

>  <Synonyms> (445)
N/A

>  <Target> (445)
HDAC

>  <Form> (445)
Free Base

>  <CAS> (445)
1816294-67-3

>  <URL> (445)
http://www.selleck.cn/products/sr4370.html

$$$$

csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 N   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
    1.2124    6.3000    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    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    9.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    9.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   10.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    7.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693    6.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  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
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (446)
447

>  <Formula> (446)
C19H18N4O3

>  <MolWeight> (446)
350.37122

>  <Cat> (446)
S8684

>  <Name> (446)
Selective JAK3 inhibitor 1

>  <Synonyms> (446)
N/A

>  <Target> (446)
JAK

>  <Form> (446)
Free Base

>  <CAS> (446)
1443235-95-7

>  <URL> (446)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/08072617182D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.4282    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    8.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    7.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    8.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    8.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    9.9630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6804   11.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866   10.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9233    9.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2928    9.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7254   10.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886   11.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192   11.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   10.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   11.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    6.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 10 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 10  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (447)
448

>  <Formula> (447)
C26H22N4O3

>  <MolWeight> (447)
438.47788

>  <Cat> (447)
S8739

>  <Name> (447)
PLX51107

>  <Synonyms> (447)
N/A

>  <Target> (447)
Epigenetic Reader Domain

>  <Form> (447)
Free Base

>  <CAS> (447)
1627929-55-8

>  <URL> (447)
http://www.selleck.cn/products/plx51107.html

$$$$

csChFnd80/08072617182D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    7.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    7.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    8.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 12  1  0  0  0  0
 22 16  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (448)
449

>  <Formula> (448)
C19H16N4O3

>  <MolWeight> (448)
348.35534

>  <Cat> (448)
S8753

>  <Name> (448)
INCB054329

>  <Synonyms> (448)
INCB-054329, INCB-54329

>  <Target> (448)
Epigenetic Reader Domain

>  <Form> (448)
Free Base

>  <CAS> (448)
1628607-64-6

>  <URL> (448)
http://www.selleck.cn/products/incb054329.html

$$$$

csChFnd80/08072617182D

 27 28  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
    7.3937    3.7674    0.0000 N   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
    7.3937    6.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    4.9000    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6166    7.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6166    9.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0166    9.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 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  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (449)
450

>  <Formula> (449)
C19H28Cl2N4O2

>  <MolWeight> (449)
415.35722

>  <Cat> (449)
S8769

>  <Name> (449)
Tinostamustine(EDO-S101)

>  <Synonyms> (449)
N/A

>  <Target> (449)
HDAC

>  <Form> (449)
Free Base

>  <CAS> (449)
1236199-60-2

>  <URL> (449)
http://www.selleck.cn/products/tinostamustine.html

$$$$

csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1028    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    6.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9277    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735    5.6538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 15  4  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (450)
451

>  <Formula> (450)
C18H23ClN4O

>  <MolWeight> (450)
346.85442

>  <Cat> (450)
S8438

>  <Name> (450)
T-3775440 HCl

>  <Synonyms> (450)
N/A

>  <Target> (450)
Histone Demethylase,LSD1

>  <Form> (450)
HCl

>  <CAS> (450)
1422535-52-1

>  <URL> (450)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

csChFnd80/08072617182D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    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
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   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
   15.7617    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
 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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
  8 29  1  0  0  0  0
M  END
>  <Mol_ID> (451)
452

>  <Formula> (451)
C21H24N4O4

>  <MolWeight> (451)
396.43966

>  <Cat> (451)
S8743

>  <Name> (451)
SKLB-23bb

>  <Synonyms> (451)
N/A

>  <Target> (451)
HDAC

>  <Form> (451)
free base

>  <CAS> (451)
1815580-06-3

>  <URL> (451)
http://www.selleck.cn/products/sklb-23bb.html

$$$$

csChFnd80/08072617182D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8002    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
    6.0623    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8002    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  6  8  1  0  0  0  0
  9 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 11 15  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (452)
453

>  <Formula> (452)
C14H11ClN2O4

>  <MolWeight> (452)
306.70114

>  <Cat> (452)
S6490

>  <Name> (452)
Vadadustat

>  <Synonyms> (452)
AKB-6548, B-506, PG-1016548

>  <Target> (452)
HIF

>  <Form> (452)
Free Base

>  <CAS> (452)
1000025-07-9

>  <URL> (452)
http://www.selleck.cn/products/vadadustat.html

$$$$

csChFnd80/08072617182D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (453)
454

>  <Formula> (453)
C20H17FN2O3S

>  <MolWeight> (453)
384.4239832

>  <Cat> (453)
S6655

>  <Name> (453)
WM-8014

>  <Synonyms> (453)
N/A

>  <Target> (453)
Histone Acetyltransferase

>  <Form> (453)
Free Base

>  <CAS> (453)
2055397-18-5

>  <URL> (453)
http://www.selleck.cn/products/wm-8014.html

$$$$

csChFnd80/08072617182D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8253    6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    7.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    4.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    6.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    4.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347    8.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    6.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    4.0093    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    1.5874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9021    6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9021    8.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6774    9.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518    8.4032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    4.8919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6031    1.0168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    8.4052    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 11 16  1  0  0  0  0
  6 10  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
 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
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 21 26  1  0  0  0  0
  9 20  1  0  0  0  0
  2 34  1  0  0  0  0
M  END
>  <Mol_ID> (454)
455

>  <Formula> (454)
C22H23F3N8O

>  <MolWeight> (454)
472.4662296

>  <Cat> (454)
S6723

>  <Name> (454)
Darovasertib (LXS-196)

>  <Synonyms> (454)
IDE-196

>  <Target> (454)
PKC

>  <Form> (454)
Free Base

>  <CAS> (454)
1874276-76-2

>  <URL> (454)
http://www.selleck.cn/products/lxs-196.html

$$$$

csChFnd80/08072617182D

 28 32  0  0  0  0  0  0  0  0999 V2000
    0.0036    4.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    3.3218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    4.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    3.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    5.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    7.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    7.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9827    8.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    9.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    9.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453    8.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727   11.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414   11.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7807   10.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1494   10.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5786   12.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394   13.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707   12.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296    1.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    7.5216    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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
  9 10  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
 23 27  1  0  0  0  0
  8 23  1  0  0  0  0
  5 28  1  0  0  0  0
M  END
>  <Mol_ID> (455)
456

>  <Formula> (455)
C22H21N5O

>  <MolWeight> (455)
371.43504

>  <Cat> (455)
S6725

>  <Name> (455)
PCI 29732

>  <Synonyms> (455)
N/A

>  <Target> (455)
BTK

>  <Form> (455)
Free Base

>  <CAS> (455)
330786-25-9

>  <URL> (455)
http://www.selleck.cn/products/pci-29732.html

$$$$

csChFnd80/08072617182D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4807    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    1.2159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    0.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5703    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6856    4.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1116    4.0269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6055    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
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 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
  9 11  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (456)
457

>  <Formula> (456)
C14H16N2O2S

>  <MolWeight> (456)
276.35404

>  <Cat> (456)
S6737

>  <Name> (456)
C7280948

>  <Synonyms> (456)
N/A

>  <Target> (456)
PRMT

>  <Form> (456)
Free Base

>  <CAS> (456)
587850-67-7

>  <URL> (456)
http://www.selleck.cn/products/c7280948.html

$$$$

csChFnd80/08072617182D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8551    4.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    4.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    3.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    3.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874    1.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9191    2.1100    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  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
 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  1  0  0  0  0
 18 20  1  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (457)
458

>  <Formula> (457)
C18H16O2

>  <MolWeight> (457)
264.31844

>  <Cat> (457)
S6739

>  <Name> (457)
MN 64

>  <Synonyms> (457)
N/A

>  <Target> (457)
PARP

>  <Form> (457)
Free Base

>  <CAS> (457)
92831-11-3

>  <URL> (457)
http://www.selleck.cn/products/mn-64.html

$$$$

csChFnd80/08072617182D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    0.0001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    4.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    4.9087    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4372    4.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    6.3083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353    7.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    4.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825    6.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    7.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3834    8.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1362    9.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622    8.4683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3734    9.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7380   10.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554   10.6133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7714    9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5340   10.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8985   11.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005   12.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 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
 15  7  1  0  0  0  0
 16 15  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 16 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 19  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 19 21  2  0  0  0  0
 26 25  2  0  0  0  0
 23 24  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (458)
459

>  <Formula> (458)
C25H19N5OS2

>  <MolWeight> (458)
469.58126

>  <Cat> (458)
S6744

>  <Name> (458)
Inauhzin

>  <Synonyms> (458)
N/A

>  <Target> (458)
Sirtuin

>  <Form> (458)
Free Base

>  <CAS> (458)
309271-94-1

>  <URL> (458)
http://www.selleck.cn/products/inauhzin.html

$$$$

csChFnd80/08072617182D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.9368    2.2528    0.0000 O   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
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 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
    3.4282    3.7834    0.0000 O   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
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    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
    8.2779    3.7834    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
    7.0655    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2278    2.7109    0.0000 C   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
   14.5064    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9852    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0853    1.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6065    5.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066    6.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1854    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5642    7.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4641    6.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9852    5.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0430    9.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4217    9.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 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
 31 32  1  0  0  0  0
 28 31  1  0  0  0  0
 21 25  1  0  0  0  0
 18 21  1  0  0  0  0
 17 18  1  0  0  0  0
 15 17  1  0  0  0  0
 12 15  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (459)
460

>  <Formula> (459)
C25H26N2O5

>  <MolWeight> (459)
434.48434

>  <Cat> (459)
S6745

>  <Name> (459)
JW55

>  <Synonyms> (459)
N/A

>  <Target> (459)
PARP,Wnt/beta-catenin

>  <Form> (459)
Free Base

>  <CAS> (459)
664993-53-7

>  <URL> (459)
http://www.selleck.cn/products/jw55.html

$$$$

csChFnd80/08072617182D

 34 37  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    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    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
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816    6.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    6.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5539    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    8.9614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816    9.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8194   10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3079   11.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2038    9.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766   10.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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  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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    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
    4.8497   10.5000    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
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
  1 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
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (460)
461

>  <Formula> (460)
C27H36N2O5

>  <MolWeight> (460)
468.58514

>  <Cat> (460)
S6758

>  <Name> (460)
I-CBP112

>  <Synonyms> (460)
N/A

>  <Target> (460)
Epigenetic Reader Domain

>  <Form> (460)
Free Base

>  <CAS> (460)
1640282-31-0

>  <URL> (460)
http://www.selleck.cn/products/i-cbp112.html

$$$$

csChFnd80/08072617182D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.8918    8.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    6.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    8.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    9.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    6.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    4.8953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4707    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4707    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1000    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3084    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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 10  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (461)
462

>  <Formula> (461)
C21H25N3O4

>  <MolWeight> (461)
383.4409

>  <Cat> (461)
S2184

>  <Name> (461)
WDR5-0103

>  <Synonyms> (461)
WD-Repeat Protein 5-0103

>  <Target> (461)
Histone Methyltransferase,WDR5

>  <Form> (461)
Free Base

>  <CAS> (461)
890190-22-4

>  <URL> (461)
http://www.selleck.cn/products/wdr5-0103.html

$$$$

csChFnd80/08072617182D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1871    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3996    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6119    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8245    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    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  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
 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
  1 19  1  0  0  0  0
  3 20  1  6  0  0  0
  2 21  1  1  0  0  0
M  END
>  <Mol_ID> (462)
463

>  <Formula> (462)
C18H37NO2

>  <MolWeight> (462)
299.49188

>  <Cat> (462)
S2210

>  <Name> (462)
Sphingosine

>  <Synonyms> (462)
2-amino-4-trans-octadecene-1,3-diol,C18 Sphingosine

>  <Target> (462)
Others

>  <Form> (462)
Free Base

>  <CAS> (462)
123-78-4

>  <URL> (462)
http://www.selleck.cn/products/sphingosine.html

$$$$

csChFnd80/08072617182D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.8543    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0698    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0644    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    2.1019    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2914    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2914    4.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948    2.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    2.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289    2.8019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2845    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9154    4.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2142    3.2760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8217    3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    5.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    5.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    0.8885    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
 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
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  6  0  0  0
 13 17  1  1  0  0  0
 12 18  1  1  0  0  0
 11  6  1  6  0  0  0
M  END
>  <Mol_ID> (463)
464

>  <Formula> (463)
C11H15ClN2O5

>  <MolWeight> (463)
290.7002

>  <Cat> (463)
S2935

>  <Name> (463)
Nicotinamide Riboside Chloride

>  <Synonyms> (463)
N/A

>  <Target> (463)
Sirtuin

>  <Form> (463)
Chloride

>  <CAS> (463)
23111-00-4

>  <URL> (463)
http://www.selleck.cn/products/nicotinamide-riboside-chloride.html

$$$$

csChFnd80/08072617182D

 24 25  0  0  0  0  0  0  0  0999 V2000
   12.1326    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9202    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7077    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1326    3.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3450    1.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    3.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    1.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5575    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7663    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9775    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9775    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7726    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5715    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7663    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
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  7 10  2  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
 11 12  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <Mol_ID> (464)
465

>  <Formula> (464)
C19H23N3O2

>  <MolWeight> (464)
325.40482

>  <Cat> (464)
S6548

>  <Name> (464)
NKL 22

>  <Synonyms> (464)
N/A

>  <Target> (464)
HDAC

>  <Form> (464)
Free Base

>  <CAS> (464)
537034-15-4

>  <URL> (464)
http://www.selleck.cn/products/nkl-22.html

$$$$

csChFnd80/08072617182D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.9400    2.2606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    3.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607    2.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    1.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5601    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3477    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7726    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1353    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9850    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9228    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1975    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4099    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7104    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6223    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4980    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8348    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0472    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2596    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2166    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 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4 21  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
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 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
M  END
>  <Mol_ID> (465)
466

>  <Formula> (465)
C21H38N2OS

>  <MolWeight> (465)
366.60422

>  <Cat> (465)
S6687

>  <Name> (465)
SIS17

>  <Synonyms> (465)
N/A

>  <Target> (465)
HDAC

>  <Form> (465)
Free Base

>  <CAS> (465)
2374313-54-7

>  <URL> (465)
http://www.selleck.cn/products/sis17.html

$$$$

csChFnd80/08072617182D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.6225    5.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    8.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    4.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020   12.2324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140    1.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   10.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648    5.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7772   10.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9896   10.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7772   12.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020   10.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9896   12.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    0.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4145   12.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648    8.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    3.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3523    8.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    4.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7772    8.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3523    6.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008    8.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    6.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7772    6.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008    5.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    8.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9896    5.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2685    6.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5053    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2053    5.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   10.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0747    2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 29  1  0  0  0  0
  2 34  1  0  0  0  0
  3 30  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  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  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (466)
467

>  <Formula> (466)
C28H38N4O3

>  <MolWeight> (466)
478.62632

>  <Cat> (466)
S8812

>  <Name> (466)
CM272

>  <Synonyms> (466)
N/A

>  <Target> (466)
DNA Methyltransferase

>  <Form> (466)
Free Base

>  <CAS> (466)
1846570-31-7

>  <URL> (466)
http://www.selleck.cn/products/cm272-cm-272.html

$$$$

csChFnd80/08072617182D

 19 22  0  0  0  0  0  0  0  0999 V2000
    3.7303    4.8886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    2.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3828    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    2.7943    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9449    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    4.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1628    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    5.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    6.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5888    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  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 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (467)
468

>  <Formula> (467)
C16H13N3

>  <MolWeight> (467)
247.29452

>  <Cat> (467)
S8909

>  <Name> (467)
UBCS039

>  <Synonyms> (467)
N/A

>  <Target> (467)
Sirtuin

>  <Form> (467)
Free Base

>  <CAS> (467)
358721-70-7

>  <URL> (467)
http://www.selleck.cn/products/ubcs039.html

$$$$

csChFnd80/08072617182D

 51 56  0  0  0  0  0  0  0  0999 V2000
    8.4860    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3451    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3451    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    4.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5582    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7651    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9846    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9846    5.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7651    6.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5582    5.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1913    6.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    4.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    5.5958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4860    6.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    7.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2791    8.3970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0660    7.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0660    6.2946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8464    5.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    8.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    9.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    8.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    8.3970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3451    7.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5582    8.3970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5582    9.7944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3451   10.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1255    9.7944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9122   10.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3451   11.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7651   10.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7651    7.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    6.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6395    7.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    8.3970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2131    7.6983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2131    6.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4264    5.5896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    9.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    4.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 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
  3 17  1  0  0  0  0
 14 18  1  0  0  0  0
  7 19  2  0  0  0  0
  1 20  1  0  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 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
 26 27  1  6  0  0  0
 25 28  1  1  0  0  0
 24 29  1  6  0  0  0
 23 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  6  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  6  0  0  0
 42 27  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
 45 48  1  1  0  0  0
 44 49  1  6  0  0  0
 47 50  1  6  0  0  0
 46 51  1  6  0  0  0
M  END
>  <Mol_ID> (468)
469

>  <Formula> (468)
C33H40O18

>  <MolWeight> (468)
724.6599

>  <Cat> (468)
S9096

>  <Name> (468)
ligustroflavone

>  <Synonyms> (468)
Nuezhenoside

>  <Target> (468)
AMPK

>  <Form> (468)
Free Base

>  <CAS> (468)
260413-62-5

>  <URL> (468)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

csChFnd80/08072617182D

 60 66  0  0  0  0  0  0  0  0999 V2000
   15.3605    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1481    5.4122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3605    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3605    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1481    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2483    9.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0479    9.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9357    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9357    6.1124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9357    4.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7231    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5108    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2984    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2984    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2984    2.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0860    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8736    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.9123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4486    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    1.9123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7574    0.5968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    2.1555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9575    1.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    3.4711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    4.5435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7997    5.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5572    5.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359    5.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784    6.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    2.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736    0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0860    1.9123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0860    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2984    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5108    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5108    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5108    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7231    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7231    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9357    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1481    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0860    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3605    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5729    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7855    4.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9977    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9977    6.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2103    4.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4226    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2103    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4226    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9977    2.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2103    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7855    3.3124    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  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
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  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  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 27  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 29  1  0  0  0  0
 21 33  1  0  0  0  0
 34 19  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 37 34  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  6  0  0  0
 39 37  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 41 14  1  0  0  0  0
 41 42  1  1  0  0  0
 43 41  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 43  1  0  0  0  0
  2 46  1  0  0  0  0
 46 45  1  0  0  0  0
 16 47  1  1  0  0  0
  1 48  2  0  0  0  0
  1 49  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  1  6  0  0  0
 57 55  1  0  0  0  0
 57 58  1  1  0  0  0
 58 59  1  0  0  0  0
 60 57  1  0  0  0  0
 50 60  1  0  0  0  0
M  END
>  <Mol_ID> (469)
470

>  <Formula> (469)
C42H66O14

>  <MolWeight> (469)
794.96504

>  <Cat> (469)
S9116

>  <Name> (469)
Chikusetsusaponin IVa

>  <Synonyms> (469)
Calenduloside F

>  <Target> (469)
AMPK,Immunology & Inflammation related

>  <Form> (469)
Free Base

>  <CAS> (469)
51415-02-2

>  <URL> (469)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.2538    4.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632    3.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4633    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2498    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0379    2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404    3.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6665    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6665    5.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8882    3.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8255    1.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    0.2891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    1.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    0.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    2.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    3.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1237    4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8037    3.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3033    5.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4037    5.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 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
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  2  0  0  0  0
  5 10  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (470)
471

>  <Formula> (470)
C15H16N6O3

>  <MolWeight> (470)
328.32594

>  <Cat> (470)
S6684

>  <Name> (470)
IOX4

>  <Synonyms> (470)
N/A

>  <Target> (470)
HIF

>  <Form> (470)
Free Base

>  <CAS> (470)
1154097-71-8

>  <URL> (470)
http://www.selleck.cn/products/iox4.html

$$$$

csChFnd80/08072617182D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.4355    2.9559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6501    3.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    3.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    5.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    2.4918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9145    1.2772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8690    5.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    5.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749    3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.9409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938    5.7409    0.0000 N   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  2  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  1  0  0  0  0
M  END
>  <Mol_ID> (471)
472

>  <Formula> (471)
C9H12FN3O4

>  <MolWeight> (471)
245.2076832

>  <Cat> (471)
S2477

>  <Name> (471)
2'-Deoxy-5-Fluorocytidine

>  <Synonyms> (471)
5-fluoro-2(')-deoxycytidine, FCdR

>  <Target> (471)
DNA Methyltransferase

>  <Form> (471)
Free Base

>  <CAS> (471)
10356-76-0

>  <URL> (471)
http://www.selleckchem.com/products/2-feoxy-5-fluorocytidine.html

$$$$

csChFnd80/08072617182D

 65 70  0  0  0  0  0  0  0  0999 V2000
    2.1000    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.3873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    7.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    7.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9694    7.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1157    9.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8368    9.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3282    9.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5406    9.0707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3282   11.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5406    7.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7531    6.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9655    7.6707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9655    9.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7531    9.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1779    6.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3904    7.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6028    6.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8152    7.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8152    9.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6028    9.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3904    9.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0277    9.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3277   10.9831    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2401   10.4707    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.7277    8.5582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9998    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357    4.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2171    1.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6325    3.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7144    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7144    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9269    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1393    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1393    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9269    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5062    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3475    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.7628    4.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1441    1.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5596    3.4885    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
  5  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
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 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  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 26  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 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
 40 42  1  0  0  0  0
 40 43  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 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 44  1  0  0  0  0
 45 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  2  0  0  0  0
 51 54  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 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 55  1  0  0  0  0
 56 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  2  0  0  0  0
 62 65  1  0  0  0  0
M  END
>  <Mol_ID> (472)
473

>  <Formula> (472)
C46H51F3N6O8S2

>  <MolWeight> (472)
937.0577496

>  <Cat> (472)
S8953

>  <Name> (472)
ASP4132

>  <Synonyms> (472)
N/A

>  <Target> (472)
AMPK

>  <Form> (472)
Free Base

>  <CAS> (472)
1640294-30-9

>  <URL> (472)
http://www.selleckchem.com/products/asp4132.html

$$$$

csChFnd80/08072617182D

 33 38  0  0  0  0  0  0  0  0999 V2000
    4.6365    8.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    2.5968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    4.8506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318    8.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    8.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3864    3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987    4.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9911    3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490    4.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    5.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    6.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    4.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318    6.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    6.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    5.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    4.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319    5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    5.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319    8.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    8.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319    6.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    6.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  2  0  0  0  0
  6 20  1  0  0  0  0
  6 31  2  0  0  0  0
  7 23  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
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  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
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (473)
474

>  <Formula> (473)
C26H23N5O2

>  <MolWeight> (473)
437.49312

>  <Cat> (473)
S8961

>  <Name> (473)
Alobresib (GS-5829)

>  <Synonyms> (473)
N/A

>  <Target> (473)
Akt,Apoptosis related,Epigenetic Reader Domain,ERK,Myc,NF-¦ÊB

>  <Form> (473)
Free Base

>  <CAS> (473)
1637771-14-2

>  <URL> (473)
http://www.selleckchem.com/products/alobresib.html

$$$$

csChFnd80/08072617182D

 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> (474)
475

>  <Formula> (474)
C15H14FN3O2

>  <MolWeight> (474)
287.2889632

>  <Cat> (474)
S8962

>  <Name> (474)
BRD3308

>  <Synonyms> (474)
N/A

>  <Target> (474)
HDAC

>  <Form> (474)
Free Base

>  <CAS> (474)
1550053-02-5

>  <URL> (474)
http://www.selleckchem.com/products/brd3308.html

$$$$

csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.3271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4509    4.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    4.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047    4.9769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    6.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    7.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144    4.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7384    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    7.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3185    6.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    4.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    4.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7487    4.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0587    6.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8945    5.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807    4.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5253    3.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8991    2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3607    1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4318    0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0378    0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5738    2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7346    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0017    2.7486    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1089    1.1071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4675    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 17  1  0  0  0  0
  9 15  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 20 24  1  0  0  0  0
 17 18  1  0  0  0  0
  8 12  1  0  0  0  0
  5  8  1  1  0  0  0
  2  1  1  6  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
>  <Mol_ID> (475)
476

>  <Formula> (475)
C22H25F3N4O

>  <MolWeight> (475)
418.4553096

>  <Cat> (475)
S6774

>  <Name> (475)
TP-3654

>  <Synonyms> (475)
N/A

>  <Target> (475)
Pim

>  <Form> (475)
Free Base

>  <CAS> (475)
1361951-15-6

>  <URL> (475)
http://www.selleckchem.com/products/tp-3654.html

$$$$

csChFnd80/08072617182D

 30 34  0  0  0  0  0  0  0  0999 V2000
    9.2619    7.3290    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8742    5.8303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.7043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1986    6.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5680    6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 28  2  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 20  2  0  0  0  0
  8 24  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
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 21 22  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
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (476)
477

>  <Formula> (476)
C22H26F2N4O2

>  <MolWeight> (476)
416.4642464

>  <Cat> (476)
S8876

>  <Name> (476)
RK-287107

>  <Synonyms> (476)
N/A

>  <Target> (476)
PARP

>  <Form> (476)
Free Base

>  <CAS> (476)
2171386-10-8

>  <URL> (476)
http://www.selleckchem.com/products/pk-287107.html

$$$$

csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0696    2.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    0.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    2.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9193    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1317    2.0879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2755    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6391    0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3623    1.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4457    2.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9193    4.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.1010    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  4  5  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 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 22  2  0  0  0  0
 17 22  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (477)
478

>  <Formula> (477)
C17H19N3O2

>  <MolWeight> (477)
297.35166

>  <Cat> (477)
S0184

>  <Name> (477)
XY1

>  <Synonyms> (477)
N/A

>  <Target> (477)
PRMT

>  <Form> (477)
Free Base

>  <CAS> (477)
1624117-53-8

>  <URL> (477)
http://www.selleckchem.com/products/xy1.html

$$$$

csChFnd80/08072617182D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.8455    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7574    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3947    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3947    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 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
 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
 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
 26 31  1  0  0  0  0
 25 28  1  0  0  0  0
 21 25  1  0  0  0  0
 18 19  1  0  0  0  0
 12 18  1  0  0  0  0
 15 32  1  0  0  0  0
 11 14  1  0  0  0  0
  3 11  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (478)
479

>  <Formula> (478)
C26H34N6O3S

>  <MolWeight> (478)
510.65156

>  <Cat> (478)
S0391

>  <Name> (478)
TG-89

>  <Synonyms> (478)
N/A

>  <Target> (478)
JAK

>  <Form> (478)
Free Base

>  <CAS> (478)
936091-56-4

>  <URL> (478)
http://www.selleckchem.com/products/tg-89.html

$$$$

csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
    9.7845    6.9795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9257    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    7.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    3.4898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    2.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1566    4.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    4.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3517    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    5.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115    2.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    6.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705    6.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5567    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5631    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3777    6.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721    6.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5616    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7857    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9881    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0117    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  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
M  END
>  <Mol_ID> (479)
480

>  <Formula> (479)
C20H19ClN4

>  <MolWeight> (479)
350.84466

>  <Cat> (479)
S0435

>  <Name> (479)
PF-9366

>  <Synonyms> (479)
N/A

>  <Target> (479)
MAT2A

>  <Form> (479)
Free Base

>  <CAS> (479)
72882-78-1

>  <URL> (479)
http://www.selleckchem.com/products/pf-9366.html

$$$$

csChFnd80/08072617182D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3416    2.8068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0384    1.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6384    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5540    3.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9765    4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5540    4.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9765    3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7634    5.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1885    5.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1197    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1197    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  5 22  2  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (480)
481

>  <Formula> (480)
C20H23ClN4O4S

>  <MolWeight> (480)
450.93902

>  <Cat> (480)
S6722

>  <Name> (480)
Seclidemstat (SP-2577)

>  <Synonyms> (480)
SP-2577 mesylate

>  <Target> (480)
LSD1

>  <Form> (480)
Free Base

>  <CAS> (480)
1423715-37-0

>  <URL> (480)
http://www.selleckchem.com/products/seclidemstat.html

$$$$

csChFnd80/08072617182D

 20 21  0  0  0  0  0  0  0  0999 V2000
   13.3358    1.3974    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    3.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9046    4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  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
 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> (481)
482

>  <Formula> (481)
C14H18BrN3O2

>  <MolWeight> (481)
340.21562

>  <Cat> (481)
S6833

>  <Name> (481)
BCI-121

>  <Synonyms> (481)
N/A

>  <Target> (481)
SMYD

>  <Form> (481)
Free Base

>  <CAS> (481)
432529-82-3

>  <URL> (481)
http://www.selleckchem.com/products/bcl-121.html

$$$$

csChFnd80/08072617182D

 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> (482)
483

>  <Formula> (482)
C30H28O8

>  <MolWeight> (482)
516.53852

>  <Cat> (482)
S7862

>  <Name> (482)
Rottlerin

>  <Synonyms> (482)
Mallotoxin, NSC 56346, NSC 94525

>  <Target> (482)
PKC

>  <Form> (482)
Free Base

>  <CAS> (482)
82-08-6

>  <URL> (482)
http://www.selleckchem.com/products/rottlerin.html

$$$$

csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.5072    9.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    7.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    9.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196   10.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   10.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    9.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    8.1640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    6.8325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4116    6.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7431    4.5673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5660    5.6999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2790    4.1770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    3.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    5.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196   12.0966    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  2  1  0  0  0  0
 10  9  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  1  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
 13 23  1  6  0  0  0
 14 24  1  6  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (483)
484

>  <Formula> (483)
C17H18N4O4

>  <MolWeight> (483)
342.34922

>  <Cat> (483)
S8883

>  <Name> (483)
LLY-283

>  <Synonyms> (483)
N/A

>  <Target> (483)
PRMT

>  <Form> (483)
Free Base

>  <CAS> (483)
2040291-27-6

>  <URL> (483)
http://www.selleckchem.com/products/lly-283.html

$$$$

csChFnd80/08072617182D

 69 75  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.8618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    8.5255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   38.4982    3.2960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.1357    8.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8605    3.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6318    2.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2387    6.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8139    5.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1613    4.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    5.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6859    6.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0883    5.5392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4357    4.8127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9993    3.2096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    7.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097    4.6048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559    7.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8887    4.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2115    1.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3612    4.9975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.2838    6.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5837    7.2573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.2147    6.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6635    5.5215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.6635    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8605    4.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6641    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2387    5.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0315    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0109    4.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3667    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4001    4.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6712    2.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5861    4.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7347    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0026    1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0360    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572    5.4019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3890    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387    6.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    6.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    7.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    6.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696    4.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3707    2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    7.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273    9.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    3.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    5.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6859    5.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8148    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089    8.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273   10.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9642    5.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    2.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1136    5.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7366    4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6359    2.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3121    4.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    3.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    1.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4384    7.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8885    7.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6635    8.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 66  1  0  0  0  0
  2 43  1  0  0  0  0
  2 48  1  0  0  0  0
  3 47  1  0  0  0  0
  3 62  1  0  0  0  0
 23  4  1  6  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7 29  2  0  0  0  0
  8 31  1  0  0  0  0
  8 35  1  0  0  0  0
  9 40  1  0  0  0  0
  9 56  1  0  0  0  0
 10 60  1  0  0  0  0
 10 63  1  0  0  0  0
 11 52  2  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 12 27  1  0  0  0  0
 25 13  1  0  0  0  0
 13 29  1  0  0  0  0
 14 28  1  0  0  0  0
 14 30  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 49  1  0  0  0  0
 16 39  1  0  0  0  0
 16 44  2  0  0  0  0
 17 18  1  0  0  0  0
 17 42  2  0  0  0  0
 18 49  2  0  0  0  0
 19 52  1  0  0  0  0
 19 59  1  0  0  0  0
 20 53  1  0  0  0  0
 20 62  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 40  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 38 47  1  0  0  0  0
 39 42  1  0  0  0  0
 39 46  1  6  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 44 50  1  0  0  0  0
 45 48  2  0  0  0  0
 45 51  1  0  0  0  0
 46 52  1  0  0  0  0
 47 53  2  0  0  0  0
 48 54  1  0  0  0  0
 49 55  1  0  0  0  0
 50 57  2  0  0  0  0
 50 58  1  0  0  0  0
 53 61  1  0  0  0  0
 56 60  1  0  0  0  0
 57 64  1  0  0  0  0
 58 65  2  0  0  0  0
 59 63  1  0  0  0  0
 64 66  2  0  0  0  0
 65 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
M  END
>  <Mol_ID> (484)
485

>  <Formula> (484)
C49H60ClN9O8S2

>  <MolWeight> (484)
1002.6392

>  <Cat> (484)
S8889

>  <Name> (484)
MZ-1

>  <Synonyms> (484)
N/A

>  <Target> (484)
Epigenetic Reader Domain,PROTAC

>  <Form> (484)
Free Base

>  <CAS> (484)
1797406-69-9

>  <URL> (484)
http://www.selleckchem.com/products/mz-1.html

$$$$

csChFnd80/08072617182D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   14.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   12.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   12.6000    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
    7.2747    8.4000    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
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    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
    4.8497    2.8000    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
    6.0621    4.9000    0.0000 C   0  0  0  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
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    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
    8.4871    6.3000    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
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    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
    2.4248    8.4000    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
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  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 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (485)
486

>  <Formula> (485)
C20H22ClF3N2O3

>  <MolWeight> (485)
430.8484896

>  <Cat> (485)
S0022

>  <Name> (485)
YF-2

>  <Synonyms> (485)
N/A

>  <Target> (485)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (485)
free base

>  <CAS> (485)
1311423-89-8

>  <URL> (485)
http://www.selleckchem.com/products/yf-2.html

$$$$

csChFnd80/08072617182D

 49 55  0  0  0  0  0  0  0  0999 V2000
    6.4285   10.4507    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    3.9192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8020    5.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9316    4.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0833    2.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9029    9.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1796    4.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1276    4.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    2.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9198    6.7826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    4.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0442    2.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    0.5336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3959    2.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    0.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8275    5.5468    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.1107    6.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8034    7.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4619    2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    2.7455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2318    5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6838    2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7115    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068    1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    3.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2405    2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716    2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2030    7.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    5.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    5.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6950    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8170    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2622    0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1796    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184    2.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    6.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867    6.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597    8.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    8.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266    9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  2 27  1  0  0  0  0
  2 35  1  0  0  0  0
  3 20  2  0  0  0  0
  4 22  2  0  0  0  0
  5 24  2  0  0  0  0
  6 30  2  0  0  0  0
  7 38  2  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 27  1  0  0  0  0
  9 34  1  0  0  0  0
 10 22  1  0  0  0  0
 10 30  1  0  0  0  0
 11 21  1  0  0  0  0
 11 31  2  0  0  0  0
 12 28  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  2  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 34  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 28  1  0  0  0  0
 21 25  1  0  0  0  0
 21 29  1  1  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 28 37  2  0  0  0  0
 29 38  1  0  0  0  0
 31 41  1  0  0  0  0
 32 35  2  0  0  0  0
 32 42  1  0  0  0  0
 33 40  2  0  0  0  0
 34 43  1  0  0  0  0
 35 44  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 41 45  2  0  0  0  0
 41 46  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
M  END
>  <Mol_ID> (486)
487

>  <Formula> (486)
C34H31ClN8O5S

>  <MolWeight> (486)
699.17854

>  <Cat> (486)
S0137

>  <Name> (486)
dBET57

>  <Synonyms> (486)
N/A

>  <Target> (486)
Epigenetic Reader Domain,PROTAC

>  <Form> (486)
free base

>  <CAS> (486)
1883863-52-2

>  <URL> (486)
http://www.selleckchem.com/products/dbet57.html

$$$$

csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.9279    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    2.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0867    2.7986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    0.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    6.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    2.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  2  0  0  0  0
  5 15  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
M  END
>  <Mol_ID> (487)
488

>  <Formula> (487)
C17H13ClN4

>  <MolWeight> (487)
308.76492

>  <Cat> (487)
S0201

>  <Name> (487)
Z-JIB-04 (NSC 693627)

>  <Synonyms> (487)
JIB-04 Z-isomer, (Z)-JIB-04

>  <Target> (487)
Histone Demethylase,JMJD

>  <Form> (487)
free base

>  <CAS> (487)
199596-24-2

>  <URL> (487)
http://www.selleckchem.com/products/z-jib-04-nsc-693627.html

$$$$

csChFnd80/08072617182D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.1735    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9964    4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888    4.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9582    3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1353    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    3.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    4.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    4.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    6.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046    7.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9694    7.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    9.0383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7654    9.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2654   10.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6435    8.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7029    1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0905    0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    3.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2615    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  1 14  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  5 20  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <Mol_ID> (488)
489

>  <Formula> (488)
C21H24N2O2

>  <MolWeight> (488)
336.42746

>  <Cat> (488)
S0507

>  <Name> (488)
CBL0137

>  <Synonyms> (488)
Curaxin-137, CBL-C137, CBLC137

>  <Target> (488)
NF-¦ÊB,p53

>  <Form> (488)
free base

>  <CAS> (488)
1197996-80-7

>  <URL> (488)
http://www.selleckchem.com/products/cbl-0137.html

$$$$

csChFnd80/08072617182D

 32 34  0  0  0  0  0  0  0  0999 V2000
    5.2325    2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    4.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    5.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    4.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    7.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    7.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    6.8312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    5.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    5.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    4.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161    2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9060    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2583    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6207    3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6307    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2449    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5925    1.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5790    0.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7261    4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3055    4.7001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.6074    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3055    3.3050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7261    6.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    4.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (489)
490

>  <Formula> (489)
C22H22F3N3O4

>  <MolWeight> (489)
449.4229896

>  <Cat> (489)
S0709

>  <Name> (489)
Tubastatin A TFA

>  <Synonyms> (489)
Tubastatin A trifluoroacetate salt

>  <Target> (489)
Apoptosis related,Autophagy,HDAC

>  <Form> (489)
trifluoroacetate

>  <CAS> (489)
1239262-52-2

>  <URL> (489)
http://www.selleckchem.com/products/tubastatin-a-tfa.html

$$$$

csChFnd80/08072617182D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0622    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
    3.6373    4.0124    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
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0124    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    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.1124    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
   14.5492    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 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
 15 17  1  0  0  0  0
 20 23  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (490)
491

>  <Formula> (490)
C18H21N3OS

>  <MolWeight> (490)
327.44384

>  <Cat> (490)
S2176

>  <Name> (490)
Tenovin-3

>  <Synonyms> (490)
N/A

>  <Target> (490)
p53,Sirtuin

>  <Form> (490)
free base

>  <CAS> (490)
1011301-27-1

>  <URL> (490)
http://www.selleckchem.com/products/tenovin-3.html

$$$$

csChFnd80/08072617182D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    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
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    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
    8.4786    3.4976    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    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
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.4976    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
   12.1117    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    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  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
  2  8  1  1  0  0  0
  4  9  1  1  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 21 24  2  0  0  0  0
  7 25  1  0  0  0  0
M  END
>  <Mol_ID> (491)
492

>  <Formula> (491)
C16H18O9

>  <MolWeight> (491)
354.30872

>  <Cat> (491)
S3262

>  <Name> (491)
Scopolin

>  <Synonyms> (491)
N/A

>  <Target> (491)
Sirtuin

>  <Form> (491)
free base

>  <CAS> (491)
531-44-2

>  <URL> (491)
http://www.selleckchem.com/products/scopolin.html

$$$$

csChFnd80/08072617182D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    9.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0879    0.0000 O   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
    3.6331   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 O   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   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
    8.4786    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   11.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786   13.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993   13.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   14.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   13.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  1  0  0  0
  3  9  1  1  0  0  0
  6 10  1  6  0  0  0
  2 11  1  6  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  1  0  0  0  0
 15 16  2  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
 15 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
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 13 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
  7 32  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 33  1  0  0  0  0
 36 39  1  1  0  0  0
 33 32  1  1  0  0  0
 35 40  1  6  0  0  0
 37 41  1  6  0  0  0
 38 42  1  6  0  0  0
M  END
>  <Mol_ID> (492)
493

>  <Formula> (492)
C27H30O15

>  <MolWeight> (492)
594.5181

>  <Cat> (492)
S3267

>  <Name> (492)
Kaempferol-3-O-rutinoside

>  <Synonyms> (492)
Nicotiflorin, Nikotoflorin, Kaempferol 3-O-¦Â-rutinoside

>  <Target> (492)
Apoptosis related,Bcl-2,Caspase,JAK,STAT

>  <Form> (492)
free base

>  <CAS> (492)
17650-84-9

>  <URL> (492)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/08072617182D

 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> (493)
494

>  <Formula> (493)
C30H16O8

>  <MolWeight> (493)
504.44324

>  <Cat> (493)
S3273

>  <Name> (493)
Hypericin

>  <Synonyms> (493)
Hyp, HY

>  <Target> (493)
Hydroxylase,MAO,P450 (e.g. CYP17),PKC,Reverse Transcriptase,Telomerase

>  <Form> (493)
free base

>  <CAS> (493)
548-04-9

>  <URL> (493)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/08072617182D

 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> (494)
495

>  <Formula> (494)
C19H12O7

>  <MolWeight> (494)
352.29438

>  <Cat> (494)
S3289

>  <Name> (494)
Daphnoretin

>  <Synonyms> (494)
Dephnoretin, Thymelol

>  <Target> (494)
Akt,Apoptosis related,PKC

>  <Form> (494)
free base

>  <CAS> (494)
2034-69-7

>  <URL> (494)
http://www.selleckchem.com/products/daphnoretin.html

$$$$

csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    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
  2  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  1  0  0  0  0
 13  8  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 12  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (495)
496

>  <Formula> (495)
C16H12O6

>  <MolWeight> (495)
300.26288

>  <Cat> (495)
S3296

>  <Name> (495)
Hispidulin

>  <Synonyms> (495)
Dinatin

>  <Target> (495)
Akt,AMPK,Apoptosis related,Mitochondrial Metabolism,PI3K,Pim

>  <Form> (495)
free base

>  <CAS> (495)
1447-88-7

>  <URL> (495)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/08072617182D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.7079    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3049    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
    8.4913    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 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    4.9000    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  6 11  1  0  0  0  0
  3 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  9 15  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (496)
497

>  <Formula> (496)
C21H22O6

>  <MolWeight> (496)
370.39578

>  <Cat> (496)
S3302

>  <Name> (496)
¦Â,¦Â-dimethyl-acryl-alkannin

>  <Synonyms> (496)
AN-I, ¦Â,¦Â-Dimethylacrylalkannin

>  <Target> (496)
Others

>  <Form> (496)
free base

>  <CAS> (496)
34539-65-6

>  <URL> (496)
http://www.selleckchem.com/products/b-b-dimethyl-acryl-alkannin.html

$$$$

csChFnd80/08072617182D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    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
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    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
    4.9000    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
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8859    0.0798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8859    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7088    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229    0.0798    0.0000 N   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
    9.2229    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3185    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6879    3.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 O   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
    0.7000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279    2.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0021    3.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4362    4.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4962    5.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 21  2  0  0  0  0
 18 23  1  0  0  0  0
 24 25  1  0  0  0  0
 19 24  1  0  0  0  0
 11 22  1  0  0  0  0
  9 10  1  0  0  0  0
 26 27  1  0  0  0  0
  6 26  1  0  0  0  0
 28 29  1  0  0  0  0
  5 28  1  0  0  0  0
 30 31  1  0  0  0  0
  4 30  1  0  0  0  0
 25 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 25  1  0  0  0  0
M  END
>  <Mol_ID> (497)
498

>  <Formula> (497)
C26H29N5O4S

>  <MolWeight> (497)
507.60456

>  <Cat> (497)
S6880

>  <Name> (497)
SRT-1460

>  <Synonyms> (497)
N/A

>  <Target> (497)
Sirtuin

>  <Form> (497)
free base

>  <CAS> (497)
925432-73-1

>  <URL> (497)
http://www.selleckchem.com/products/srt-1460.html

$$$$

csChFnd80/08072617182D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (498)
499

>  <Formula> (498)
C6H6N4

>  <MolWeight> (498)
134.13864

>  <Cat> (498)
S6886

>  <Name> (498)
1-Aminobenzotriazole

>  <Synonyms> (498)
ABT, 3-Aminobenzotriazole, 1-Benzotriazolylamine, NSC 114498, NSC 656987

>  <Target> (498)
Histone Acetyltransferase,P450 (e.g. CYP17),Transferase

>  <Form> (498)
free base

>  <CAS> (498)
1614-12-6

>  <URL> (498)
http://www.selleckchem.com/products/1-aminobenzotriazole.html

$$$$

csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    6.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    7.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    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
    2.4249    3.5000    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    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
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 16 24  1  0  0  0  0
 15 16  1  0  0  0  0
 12 15  1  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (499)
500

>  <Formula> (499)
C15H13F3N6O2

>  <MolWeight> (499)
366.2979296

>  <Cat> (499)
S6893

>  <Name> (499)
PIN1 inhibitor API-1

>  <Synonyms> (499)
N/A

>  <Target> (499)
DNA/RNA Synthesis

>  <Form> (499)
free base

>  <CAS> (499)
680622-70-2

>  <URL> (499)
http://www.selleckchem.com/products/pin1-inhibitor-api-1.html

$$$$

csChFnd80/08072617182D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2120    4.1116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2120    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.7120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    4.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    4.8096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209    6.2068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    4.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    4.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    2.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    0.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    6.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932    6.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8194    2.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6424    3.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    4.5466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0433    3.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2491    5.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8562    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8444    4.5487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916    4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4006    2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6035    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6035    4.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4029    4.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4036    5.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2852    6.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5969    7.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5052    8.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167    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  6  1  0  0  0  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  1  0  0  0
 16  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 17  1  0  0  0  0
 10 12  1  0  0  0  0
 12  4  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  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 16  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 26  1  0  0  0  0
 25 24  1  0  0  0  0
 24 21  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
 24 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 32  1  0  0  0  0
  1 35  1  1  0  0  0
M  END
>  <Mol_ID> (500)
501

>  <Formula> (500)
C27H32ClN5O3

>  <MolWeight> (500)
510.02768

>  <Cat> (500)
S7803

>  <Name> (500)
GSK484 HCl

>  <Synonyms> (500)
GSK484 hydrochloride

>  <Target> (500)
PAD

>  <Form> (500)
hydrochloride

>  <CAS> (500)
1652591-81-5

>  <URL> (500)
http://www.selleckchem.com/products/gsk484-hcl.html

$$$$

csChFnd80/08072617182D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8088    5.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901    4.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3818    6.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099    7.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7044    7.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    5.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    5.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    3.3322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8423    4.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2088    5.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8376    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1799    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6088    5.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7132    4.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4008    5.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4097    3.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4080    8.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 29  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  7 29  1  0  0  0  0
  7 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
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
 26 29  1  0  0  0  0
 26 31  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (501)
502

>  <Formula> (501)
C25H27N5O2

>  <MolWeight> (501)
429.51418

>  <Cat> (501)
S8574

>  <Name> (501)
BI 894999

>  <Synonyms> (501)
N/A

>  <Target> (501)
Epigenetic Reader Domain

>  <Form> (501)
free base

>  <CAS> (501)
1660117-38-3

>  <URL> (501)
http://www.selleckchem.com/products/bi894999.html

$$$$

csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0539    6.3472    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3472    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9333    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   11.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498   10.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    7.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    9.8424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    6.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    4.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    7.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   10.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   10.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 15  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 26  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (502)
503

>  <Formula> (502)
C18H15Cl2N3O3

>  <MolWeight> (502)
392.236

>  <Cat> (502)
S8837

>  <Name> (502)
FB23-2

>  <Synonyms> (502)
N/A

>  <Target> (502)
FTO

>  <Form> (502)
free base

>  <CAS> (502)
2243736-45-8

>  <URL> (502)
http://www.selleckchem.com/products/fb23-2.html

$$$$

csChFnd80/08072617182D

 53 60  0  0  0  0  0  0  0  0999 V2000
   10.5586    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5586    1.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7710    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    1.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    3.1597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7710    3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337    1.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213    1.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    1.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    3.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1959    3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4083    3.1597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6207    3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6207    5.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4083    5.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1959    5.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8332    5.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0456    5.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2580    5.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2580    7.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0456    8.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8332    7.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895    5.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4124    6.6597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895    7.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0221    4.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0854    3.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3916    3.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0456    9.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8332   10.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2580   10.1597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4705    9.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6829   10.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8954    9.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1078   10.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1078   11.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8954   12.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6829   11.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8954    8.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3202   12.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4705   12.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    1.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715    3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    1.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970    0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    2.5535    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  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  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
 21 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
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 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
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  0  0  0  0
 38 42  1  0  0  0  0
 40 43  2  0  0  0  0
 11 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 44  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 44 52  1  0  0  0  0
 46 53  1  0  0  0  0
 53 51  1  0  0  0  0
M  END
>  <Mol_ID> (503)
504

>  <Formula> (503)
C42H54N8O3

>  <MolWeight> (503)
718.92996

>  <Cat> (503)
S8918

>  <Name> (503)
MS1943

>  <Synonyms> (503)
N/A

>  <Target> (503)
Histone Methyltransferase

>  <Form> (503)
free base

>  <CAS> (503)
2225938-17-8

>  <URL> (503)
http://www.selleckchem.com/products/ms1943.html

$$$$

csChFnd80/08072617182D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.0373    6.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    6.2965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    6.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    8.3942    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    8.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.7988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3099    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3099    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7348    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5223    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9472    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9841    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  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 14  1  0  0  0  0
M  END
>  <Mol_ID> (504)
505

>  <Formula> (504)
C19H23FN2O3S

>  <MolWeight> (504)
378.4609232

>  <Cat> (504)
S8992

>  <Name> (504)
RBN012759

>  <Synonyms> (504)
N/A

>  <Target> (504)
PARP

>  <Form> (504)
free base

>  <CAS> (504)
2360851-29-0

>  <URL> (504)
http://www.selleckchem.com/products/rbn012759.html

$$$$

csChFnd80/08072617182D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6333    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    3.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059    2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059    3.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3320    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3952    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    2.3869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0857    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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (505)
506

>  <Formula> (505)
C13H16F3N5O

>  <MolWeight> (505)
315.2942496

>  <Cat> (505)
S9604

>  <Name> (505)
IM156

>  <Synonyms> (505)
HL156A

>  <Target> (505)
AMPK,Apoptosis related,OXPHOS

>  <Form> (505)
free base

>  <CAS> (505)
1422365-93-2

>  <URL> (505)
http://www.selleckchem.com/products/im156.html

$$$$

csChFnd80/08072617182D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8267    5.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    3.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8400    1.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2072    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5267    4.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9267    4.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6267    5.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9267    6.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5267    6.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6391    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1424    2.3679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5743    1.0387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 11  1  0  0  0  0
 10 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 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (506)
507

>  <Formula> (506)
C22H24F3N3O3

>  <MolWeight> (506)
435.4394696

>  <Cat> (506)
S9648

>  <Name> (506)
NEO2734

>  <Synonyms> (506)
EP31670

>  <Target> (506)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (506)
free base

>  <CAS> (506)
2081072-29-7

>  <URL> (506)
http://www.selleckchem.com/products/neo2734.html

$$$$

csChFnd80/08072617182D

 35 42  0  0  0  0  0  0  0  0999 V2000
    4.3424    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3424    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5549    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7673    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5549    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    7.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    7.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    6.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    8.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    7.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    5.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8374    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    8.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    8.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    5.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747    5.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557    7.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7270    5.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    6.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546    7.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0023    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700   10.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374   10.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   10.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824   10.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    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  1  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  8 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
  5 20  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 19  1  0  0  0  0
 27 30  2  0  0  0  0
  1 31  1  6  0  0  0
  2 32  1  1  0  0  0
  3 34  1  1  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (507)
508

>  <Formula> (507)
C28H26N4O3

>  <MolWeight> (507)
466.53104

>  <Cat> (507)
S1421

>  <Name> (507)
Staurosporine (AM-2282)

>  <Synonyms> (507)
Antibiotic AM-2282, STS

>  <Target> (507)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,CaMK,PKA,PKC,PKG,S6 Kinase

>  <Form> (507)
Free Base

>  <CAS> (507)
62996-74-1

>  <URL> (507)
https://www.selleckchem.com/products/Staurosporine.html

$$$$

csChFnd80/08072617182D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.1573    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912    7.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    5.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    8.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
 11 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (508)
509

>  <Formula> (508)
C15H12N2O2

>  <MolWeight> (508)
252.26798

>  <Cat> (508)
S0519

>  <Name> (508)
BYK204165

>  <Synonyms> (508)
N/A

>  <Target> (508)
PARP

>  <Form> (508)
Free Base

>  <CAS> (508)
1104546-89-5

>  <URL> (508)
https://www.selleckchem.com/products/byk204165.html

$$$$

csChFnd80/08072617182D

 30 32  0  0  0  0  0  0  0  0999 V2000
   19.3627    2.7975    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    4.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5197    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4680    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6764    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0979    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3107    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3113    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7288    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9416    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1536    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1542    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  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
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  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> (509)
510

>  <Formula> (509)
C20H18ClN3O6

>  <MolWeight> (509)
431.82642

>  <Cat> (509)
S0729

>  <Name> (509)
TP0463518

>  <Synonyms> (509)
N/A

>  <Target> (509)
HIF

>  <Form> (509)
Free Base

>  <CAS> (509)
1558021-37-6

>  <URL> (509)
https://www.selleckchem.com/products/tp0463518.html

$$$$

csChFnd80/08072617182D

 23 26  0  0  0  0  0  0  0  0999 V2000
   10.4734    1.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7577    3.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    4.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557    5.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    5.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    4.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778    4.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523    6.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717    5.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367    6.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698    6.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7712    2.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357    1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988    6.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1214    2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079    3.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (510)
511

>  <Formula> (510)
C20H16N2O

>  <MolWeight> (510)
300.35384

>  <Cat> (510)
S0732

>  <Name> (510)
GeA-69

>  <Synonyms> (510)
N/A

>  <Target> (510)
PARP

>  <Form> (510)
Free Base

>  <CAS> (510)
2143475-98-1

>  <URL> (510)
https://www.selleckchem.com/products/gea-69.html

$$$$

csChFnd80/08072617182D

 80 89  0  0  0  0  0  0  0  0999 V2000
   24.2569   10.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0779    9.8820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0698    8.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    7.9348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4336    7.2095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2088    7.9351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    9.3529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4413   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6426    9.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    7.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   11.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.9522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    5.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164    3.5083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2136    4.2339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9888    3.5083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9905    2.0904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2213    1.3923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4222    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    9.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3103    9.9372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0765    9.2757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0782    7.8580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3180    7.2057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5375    7.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8411    7.8614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8411    9.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6170   10.0485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4202    9.3059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4202    7.8549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6170    7.2012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4372    9.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4372   11.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2627   11.9207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6632   11.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6685   13.1477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2551   13.1477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1221   14.5563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.8823   15.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6664   14.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8900   12.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1278   13.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698   11.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9675   11.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7642   11.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9675    9.1518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7596    9.8803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7572    7.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9632    7.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5950    7.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5974    9.1524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4726    9.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2904    9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2883    7.8612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4128    7.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0440    7.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5892   10.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9586   10.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698   12.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3620   15.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3751   12.6095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1985   14.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7555    8.4859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3135   10.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6105    4.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6105    2.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2136    5.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7798    4.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2136    7.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103   11.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    9.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7798    1.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    8.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    5.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6105   11.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8411    6.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3890   12.1319    0.0000 O   0  0  0  0  0  0  0  0  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
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  1  0  0  0
 38 43  1  6  0  0  0
 43 44  1  0  0  0  0
  2 45  1  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  6  0  0  0
  5  6  1  0  0  0  0
  2 48  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
  6 14  1  6  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 48 51  1  0  0  0  0
 49 53  1  0  0  0  0
 52 50  2  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  1  0  0  0
 16 17  1  0  0  0  0
 52 57  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
  7  8  1  0  0  0  0
 56 58  1  1  0  0  0
  8  9  1  0  0  0  0
 53 59  1  1  0  0  0
 48 60  1  1  0  0  0
 28 33  1  0  0  0  0
 45 61  1  1  0  0  0
 29 30  1  0  0  0  0
 40 62  1  1  0  0  0
 30 31  1  0  0  0  0
 35 63  1  6  0  0  0
 31 32  1  0  0  0  0
 39 64  1  6  0  0  0
 36  1  1  6  0  0  0
 32 33  1  0  0  0  0
 49 65  1  6  0  0  0
 58 28  1  0  0  0  0
 10  4  1  0  0  0  0
 31 66  1  6  0  0  0
 66 22  1  0  0  0  0
  2  3  1  6  0  0  0
 33 67  1  6  0  0  0
 67 16  1  0  0  0  0
  8 11  1  6  0  0  0
 20 68  1  1  0  0  0
 34 35  1  0  0  0  0
 16 69  1  1  0  0  0
 35 36  1  0  0  0  0
 17 70  1  1  0  0  0
 36 45  1  0  0  0  0
 18 71  1  1  0  0  0
  2 34  1  0  0  0  0
 32 72  1  1  0  0  0
 37 38  1  0  0  0  0
 23 73  1  1  0  0  0
 16 21  1  0  0  0  0
 24 74  1  1  0  0  0
 25 10  1  6  0  0  0
 17 18  1  0  0  0  0
 19 75  1  6  0  0  0
 18 19  1  0  0  0  0
 22 76  1  1  0  0  0
 39 36  1  0  0  0  0
 26 77  1  1  0  0  0
 35 37  1  0  0  0  0
 30 78  1  1  0  0  0
 38 39  1  0  0  0  0
 28 79  1  6  0  0  0
 40 41  1  0  0  0  0
 78 80  1  0  0  0  0
M  END
>  <Mol_ID> (511)
512

>  <Formula> (511)
C51H82O21

>  <MolWeight> (511)
1031.18418

>  <Cat> (511)
S9156

>  <Name> (511)
Chonglou Saponin VII

>  <Synonyms> (511)
Dioscinin, Polyphyllin-VII, Paris saponin-VII

>  <Target> (511)
GSK-3

>  <Form> (511)
Free Base

>  <CAS> (511)
68124-04-9

>  <URL> (511)
https://www.selleckchem.com/products/chonglou-saponin-vii.html

$$$$

csChFnd80/08072617182D

 58 63  0  0  0  0  0  0  0  0999 V2000
    9.6952    7.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    6.2953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9070    5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1190    6.2953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1190    7.6972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9070    8.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    7.6972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3374    8.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7611    8.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7611    9.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5493   10.4943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3374    9.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9731   10.4943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1849    9.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1849    8.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7611   11.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1190    9.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9731   11.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7611   12.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6080    4.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1190    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2127    4.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1849   12.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3968   11.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7611    6.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6742   12.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8862   11.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    9.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8862   10.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0980   12.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    6.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493   11.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    6.2953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2713    7.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    8.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8477    7.6972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8477    6.2953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0595    5.5945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0595    9.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    4.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    8.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   10.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1849   11.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6357    4.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4238    2.0963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6357    1.3953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8477    2.0963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2120    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 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  2  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  6  0  0  0
  3 24  1  0  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
 13 35  1  1  0  0  0
 36 34  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
 38 42  1  1  0  0  0
 40 43  1  1  0  0  0
 41 44  1  6  0  0  0
 39 45  1  6  0  0  0
 42 46  1  0  0  0  0
 15 47  1  6  0  0  0
 48 44  1  1  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
 50 54  1  1  0  0  0
 52 55  1  1  0  0  0
 51 56  1  6  0  0  0
 53 57  1  6  0  0  0
 54 58  1  0  0  0  0
M  END
>  <Mol_ID> (512)
513

>  <Formula> (512)
C42H70O12

>  <MolWeight> (512)
766.998

>  <Cat> (512)
S9210

>  <Name> (512)
Ginsenoside Rk1

>  <Synonyms> (512)
N/A

>  <Target> (512)
Others

>  <Form> (512)
Free Base

>  <CAS> (512)
494753-69-4

>  <URL> (512)
https://www.selleckchem.com/products/ginsenoside-rk1.html

$$$$

csChFnd80/08072617182D

 69 76  0  0  0  0  0  0  0  0999 V2000
    1.3598    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805    3.4989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7823    2.0965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9908    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    3.4979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2098    6.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    5.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187    5.5873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4008    4.1936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5924    3.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094    4.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6282    6.2727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8218    5.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0338    6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0624    7.6178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8686    8.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463    7.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    8.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4781    7.6281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4731    6.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6773    5.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    6.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8993    7.6193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6873    8.3280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7035   11.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9145   11.7995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1331   11.1009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3408   11.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3402   13.2069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1216   13.9055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9034   13.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1257    9.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3369    9.0021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3318    7.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5359    6.9001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7528    7.5922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7579    8.9933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5462    9.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1044    8.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1044    5.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8093    6.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    6.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9631    6.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5480   13.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6962   12.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5338   11.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5480   12.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3298   10.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9631    9.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5267    5.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4710    9.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6194    4.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    4.9012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    4.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3803    6.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3888    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1117   15.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3227   16.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  5  9  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 31 36  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
 16 18  1  0  0  0  0
 32 37  1  1  0  0  0
 17 18  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  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 10  1  0  0  0  0
  3  6  1  0  0  0  0
 38 43  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
  5  4  1  0  0  0  0
 28 44  1  1  0  0  0
 17 22  1  0  0  0  0
 27 45  1  1  0  0  0
 18 19  1  0  0  0  0
 18 46  1  1  0  0  0
 19 20  1  0  0  0  0
 13 47  1  1  0  0  0
 20 21  1  0  0  0  0
 10 48  1  1  0  0  0
 21 22  1  0  0  0  0
 41 49  1  1  0  0  0
  5  6  1  0  0  0  0
 34 50  1  1  0  0  0
 20 23  1  6  0  0  0
 31 51  1  1  0  0  0
 43 52  1  6  0  0  0
 23 24  1  0  0  0  0
 33 53  1  6  0  0  0
 24 25  1  0  0  0  0
 38 54  1  6  0  0  0
  9 12  2  0  0  0  0
 42 55  1  6  0  0  0
 10 14  1  0  0  0  0
 40 56  1  6  0  0  0
 13 11  1  0  0  0  0
 24 57  1  6  0  0  0
 11 12  1  0  0  0  0
 17 58  1  6  0  0  0
 13 14  1  0  0  0  0
 14 59  1  6  0  0  0
 24 29  1  0  0  0  0
  5 60  1  6  0  0  0
 25 26  1  0  0  0  0
  6 61  1  6  0  0  0
 26 27  1  0  0  0  0
  1 62  1  0  0  0  0
 27 28  1  0  0  0  0
  1 63  1  0  0  0  0
 28 29  1  0  0  0  0
 19 64  1  0  0  0  0
  1  2  1  0  0  0  0
 19 65  1  0  0  0  0
 29 30  1  6  0  0  0
 61 66  1  0  0  0  0
  1  4  1  0  0  0  0
 61 67  2  0  0  0  0
 30 31  1  0  0  0  0
 35 68  1  6  0  0  0
 31 32  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
>  <Mol_ID> (513)
514

>  <Formula> (513)
C47H76O16

>  <MolWeight> (513)
897.09674

>  <Cat> (513)
S9262

>  <Name> (513)
Raddeanin A

>  <Synonyms> (513)
Raddeanin R3, NSC382873

>  <Target> (513)
HDAC

>  <Form> (513)
Free Base

>  <CAS> (513)
89412-79-3

>  <URL> (513)
https://www.selleckchem.com/products/raddeanin-a.html

$$$$

csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0930    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941    2.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021    0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    2.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3045    2.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5074    0.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6689    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5084    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133    3.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846    1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9319    0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1263    0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9319    2.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  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 21  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (514)
515

>  <Formula> (514)
C19H20O5

>  <MolWeight> (514)
328.3591

>  <Cat> (514)
S9264

>  <Name> (514)
Decursin

>  <Synonyms> (514)
N/A

>  <Target> (514)
Immunology & Inflammation related

>  <Form> (514)
Free Base

>  <CAS> (514)
5928-25-6

>  <URL> (514)
https://www.selleckchem.com/products/decursin.html

$$$$

csChFnd80/08072617182D

 92101  0  0  0  0  0  0  0  0999 V2000
   26.2876    9.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1567    5.3363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1957    2.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4185    3.2122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4077    4.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9303    4.6182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9522    3.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6402    2.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6328    5.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476    4.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    2.5637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6548    4.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    4.7618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2288    4.0379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2288    2.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4045    1.8920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8068    6.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6183    5.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068    3.8828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6143    4.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6124    1.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8034    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    2.5566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4295    3.8831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3050    4.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190    3.9721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1169    2.5634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2489    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    1.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4229    5.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7994    5.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6111    3.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    4.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    0.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    6.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    1.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    6.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7293    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979    0.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153    1.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    3.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9129    5.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9129    4.5816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0588    3.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2118    4.5816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0588    6.5806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2096    5.9082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3611    6.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3719    7.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2209    8.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0593    7.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8802    9.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5424    9.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6514    4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7873    5.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6438    3.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3586    3.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0491    5.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.1673   10.5904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.6015    9.2523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.0081    9.2517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.4436   10.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3058   11.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2926   10.5904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.4980    8.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7258    9.1651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.7334   10.5775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.5128   11.2942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3972    9.1928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5930    8.5351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8440    9.1928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8424   10.6307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5867   11.2960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3926   10.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5930    7.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0743    8.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0743   11.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1715    9.8803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5930   12.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5033   12.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2850   12.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.9398    8.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9472   11.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1639    9.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.2327    7.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9965    7.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9980    8.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3583    8.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1715    8.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 45 46  1  0  0  0  0
 23 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
  2  6  1  0  0  0  0
 45 49  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 50  1  0  0  0  0
 49 50  1  0  0  0  0
  6  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  1  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 23 28  1  0  0  0  0
 49 54  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
 24 25  1  0  0  0  0
 53 55  1  0  0  0  0
 25 26  1  0  0  0  0
 53 56  1  0  0  0  0
 26 27  1  0  0  0  0
 50 57  1  1  0  0  0
 27 28  1  0  0  0  0
 57 58  1  0  0  0  0
 13 14  1  0  0  0  0
 57 59  2  0  0  0  0
 27 29  1  1  0  0  0
 48 60  1  6  0  0  0
 14 15  1  0  0  0  0
 49 61  1  1  0  0  0
  6 58  1  1  0  0  0
 62 63  1  0  0  0  0
 24 30  1  1  0  0  0
 15 16  1  0  0  0  0
 19 31  1  1  0  0  0
 20 32  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 62  1  0  0  0  0
 67  1  1  0  0  0  0
 29 11  1  0  0  0  0
  5  9  1  1  0  0  0
 14 33  1  6  0  0  0
 46 19  1  0  0  0  0
 16 34  1  6  0  0  0
 67 71  1  0  0  0  0
  1 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 45 17  2  0  0  0  0
 72 73  1  0  0  0  0
 15 35  1  1  0  0  0
 17 18  1  0  0  0  0
 13 36  1  1  0  0  0
 18 20  1  0  0  0  0
 11 37  1  6  0  0  0
 72 77  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 19 20  1  0  0  0  0
 73 78  1  1  0  0  0
 36 38  1  0  0  0  0
 74 79  1  1  0  0  0
 26 10  1  1  0  0  0
 75 80  1  6  0  0  0
  3  7  1  0  0  0  0
 72 81  1  1  0  0  0
 28 39  1  0  0  0  0
 76 82  1  1  0  0  0
 80 67  1  0  0  0  0
 11 12  1  0  0  0  0
 71 83  1  6  0  0  0
 28 40  1  0  0  0  0
 67 84  1  6  0  0  0
  4  5  1  0  0  0  0
 69 85  1  6  0  0  0
 40 41  1  0  0  0  0
 70 86  1  1  0  0  0
 86 62  1  0  0  0  0
  5  2  1  0  0  0  0
 62 87  1  1  0  0  0
 39 42  1  0  0  0  0
 63 88  1  1  0  0  0
 19 22  1  0  0  0  0
 64 89  1  1  0  0  0
 23 43  1  6  0  0  0
 64 90  1  0  0  0  0
 20 24  1  0  0  0  0
 90 91  1  0  0  0  0
 46 44  1  6  0  0  0
 72 92  1  0  0  0  0
  2 92  1  6  0  0  0
M  END
>  <Mol_ID> (515)
516

>  <Formula> (515)
C57H92O28

>  <MolWeight> (515)
1225.32358

>  <Cat> (515)
S9304

>  <Name> (515)
Platycodin D

>  <Synonyms> (515)
N/A

>  <Target> (515)
Immunology & Inflammation related

>  <Form> (515)
Free Base

>  <CAS> (515)
58479-68-8

>  <URL> (515)
https://www.selleckchem.com/products/platycodin-d.html

$$$$

csChFnd80/08072617182D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    1.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    6.0621    2.1000    0.0000 C   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
    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
    7.3870    3.9266    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
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8218    5.2574    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
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    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
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (516)
517

>  <Formula> (516)
C16H15BrN2O5S

>  <MolWeight> (516)
427.2697

>  <Cat> (516)
S0344

>  <Name> (516)
Y06036

>  <Synonyms> (516)
N/A

>  <Target> (516)
Epigenetic Reader Domain

>  <Form> (516)
Free Base

>  <CAS> (516)
1832671-96-1

>  <URL> (516)
https://www.selleckchem.com/products/y06036.html

$$$$

csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   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
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3001    0.0000 N   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
    8.4871    2.8000    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
    2.4248    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
    3.6373    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
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8002    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
    1.2124    2.8000    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.9001    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
   14.5493    2.1002    0.0000 C   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
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7 14  2  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 26  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (517)
518

>  <Formula> (517)
C17H14Cl2N6O

>  <MolWeight> (517)
389.23866

>  <Cat> (517)
S0384

>  <Name> (517)
RO495

>  <Synonyms> (517)
CS-2667

>  <Target> (517)
JAK

>  <Form> (517)
Free Base

>  <CAS> (517)
1258296-60-4

>  <URL> (517)
https://www.selleckchem.com/products/ro495.html

$$$$

csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 N   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
    7.3870    4.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    6.7266    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
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    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
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    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
    1.2124    9.1000    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
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    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
    2.4248   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (518)
519

>  <Formula> (518)
C16H10F2N6O

>  <MolWeight> (518)
340.2870064

>  <Cat> (518)
S0411

>  <Name> (518)
BAM 15

>  <Synonyms> (518)
N/A

>  <Target> (518)
AMPK,Apoptosis related,Mitochondrial Metabolism

>  <Form> (518)
Free Base

>  <CAS> (518)
210302-17-3

>  <URL> (518)
https://www.selleckchem.com/products/bam-15.html

$$$$

csChFnd80/08072617182D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7525    3.2763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    4.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    5.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    5.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    5.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    6.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2741    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8530    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861    2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6409    0.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    7.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
  3 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
  1 12  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (519)
520

>  <Formula> (519)
C16H12ClNO

>  <MolWeight> (519)
269.72558

>  <Cat> (519)
S0780

>  <Name> (519)
Oncrasin-1

>  <Synonyms> (519)
N/A

>  <Target> (519)
DNA/RNA Synthesis,PKC

>  <Form> (519)
Free Base

>  <CAS> (519)
75629-57-1

>  <URL> (519)
https://www.selleckchem.com/products/oncrasin-1.html

$$$$

csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
   13.5967    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4726    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5269    3.8274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469    7.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    5.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083    4.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    3.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2938    5.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8015    4.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4991    3.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8992    3.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7991    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463    6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2200    4.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5993    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4991    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    3.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    4.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8991    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    3.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (520)
521

>  <Formula> (520)
C16H11Cl2N3O2S

>  <MolWeight> (520)
380.24844

>  <Cat> (520)
S0795

>  <Name> (520)
O-304

>  <Synonyms> (520)
O-304X

>  <Target> (520)
AMPK

>  <Form> (520)
Free Base

>  <CAS> (520)
1261289-04-6

>  <URL> (520)
https://www.selleckchem.com/products/o-304.html

$$$$

csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0622    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
    1.2124    4.9000    0.0000 O   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
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    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 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
    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
   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
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  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> (521)
522

>  <Formula> (521)
C18H16O5

>  <MolWeight> (521)
312.31664

>  <Cat> (521)
S0913

>  <Name> (521)
4',5,7-Trimethoxyflavone

>  <Synonyms> (521)
5,?7,?4'-?Trimethoxyflavone, TMF

>  <Target> (521)
Apoptosis related,Caspase,PARP

>  <Form> (521)
Free Base

>  <CAS> (521)
5631-70-9

>  <URL> (521)
https://www.selleckchem.com/products/4-5-7-trimethoxyflavone.html

$$$$

csChFnd80/08072617182D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.9064    4.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9175    4.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    3.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    1.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4605    4.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    4.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653    1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8128    3.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2404    4.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6085    4.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5493    3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0625    1.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0359    6.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (522)
523

>  <Formula> (522)
C18H19N3O2S

>  <MolWeight> (522)
341.42736

>  <Cat> (522)
S1027

>  <Name> (522)
FL-411

>  <Synonyms> (522)
BRD4-IN-1

>  <Target> (522)
Autophagy,Epigenetic Reader Domain

>  <Form> (522)
Free Base

>  <CAS> (522)
2118944-88-8

>  <URL> (522)
https://www.selleckchem.com/products/fl-411.html

$$$$

csChFnd80/08072617182D

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.6995    9.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 O   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
    2.4248    0.0000    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
    6.0621    7.7000    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    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    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   10.5000    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
    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
    6.0621   11.9000    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
    8.4871   10.5000    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
    7.2747   12.6000    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
    8.4871   11.9000    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 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  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  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (523)
524

>  <Formula> (523)
C20H16Br2O3

>  <MolWeight> (523)
464.14724

>  <Cat> (523)
S1161

>  <Name> (523)
Histone?Acetyltransferase?Inhibitor?II

>  <Synonyms> (523)
HAT Inhibitor II

>  <Target> (523)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (523)
Free Base

>  <CAS> (523)
932749-62-7

>  <URL> (523)
https://www.selleckchem.com/products/histone-acetyltransferase-inhibitor-ii.html

$$$$

csChFnd80/08072617182D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6089    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3089    7.7544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   10.1660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862    8.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    6.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   13.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   12.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    6.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 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> (524)
525

>  <Formula> (524)
C14H14ClN3S

>  <MolWeight> (524)
291.79906

>  <Cat> (524)
S1242

>  <Name> (524)
CPTH2

>  <Synonyms> (524)
N/A

>  <Target> (524)
Apoptosis related,Histone Acetyltransferase

>  <Form> (524)
Free Base

>  <CAS> (524)
357649-93-5

>  <URL> (524)
https://www.selleckchem.com/products/cpth2.html

$$$$

csChFnd80/08072617182D

 32 36  0  0  0  0  0  0  0  0999 V2000
   11.3555    6.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    2.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268   10.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346    3.8565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268   13.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    6.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392    8.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268    6.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6516    6.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2923    5.6084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    2.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    4.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392   10.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   10.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392   12.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   12.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268    8.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268   14.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    8.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0766    6.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    4.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2229    4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5540    2.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388    1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  7 25  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 29  2  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 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (525)
526

>  <Formula> (525)
C22H31N9O

>  <MolWeight> (525)
437.54124

>  <Cat> (525)
S1272

>  <Name> (525)
XL228

>  <Synonyms> (525)
N/A

>  <Target> (525)
Aurora Kinase,Bcr-Abl,IGF-1R,Src

>  <Form> (525)
Free Base

>  <CAS> (525)
898280-07-4

>  <URL> (525)
https://www.selleckchem.com/products/xl228.html

$$$$

csChFnd80/08072617182D

 44 48  0  0  0  0  0  0  0  0999 V2000
    2.4168    4.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6232    4.8734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4168    2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    4.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    4.1733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6232    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    2.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    6.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    2.0905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6705    2.7850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2592    2.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6705    4.1703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2592    4.1847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9001    4.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    4.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4168    5.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691    5.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6718    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8704    2.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089    8.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6137    8.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236   10.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8045    8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7895    6.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9987    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2230    6.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2230    8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9987    8.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695    6.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4501    6.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9910   10.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097   11.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097   12.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9910   13.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723   12.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723   11.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5550   13.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  6  0  0  0
 11 19  1  0  0  0  0
 19 23  1  6  0  0  0
 15 24  1  1  0  0  0
 24 25  1  0  0  0  0
 16 26  1  6  0  0  0
 21 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 33 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (526)
527

>  <Formula> (526)
C29H30O13

>  <MolWeight> (526)
586.5407

>  <Cat> (526)
S1273

>  <Name> (526)
Amarogentin

>  <Synonyms> (526)
AG

>  <Target> (526)
Akt,AMPK,Apoptosis related,PI3K,Taste Receptor,TNF-alpha

>  <Form> (526)
Free Base

>  <CAS> (526)
21018-84-8

>  <URL> (526)
https://www.selleckchem.com/products/amarogentin.html

$$$$

csChFnd80/08072617182D

 29 31  0  0  0  0  0  0  0  0999 V2000
   13.3371    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5495    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4697    8.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2045    8.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0371    9.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6371    9.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 29  2  0  0  0  0
  4  7  1  0  0  0  0
 11  5  1  6  0  0  0
  5 21  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  2  0  0  0  0
  7 29  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  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  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
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (527)
528

>  <Formula> (527)
C22H33N3O4

>  <MolWeight> (527)
403.51512

>  <Cat> (527)
S1313

>  <Name> (527)
GSK3117391

>  <Synonyms> (527)
GSK3117391A, HDAC-IN-3

>  <Target> (527)
HDAC

>  <Form> (527)
Free Base

>  <CAS> (527)
1018673-42-1

>  <URL> (527)
https://www.selleckchem.com/products/gsk3117391.html

$$$$

csChFnd80/08072617182D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (528)
529

>  <Formula> (528)
C13H8O3

>  <MolWeight> (528)
212.20082

>  <Cat> (528)
S1321

>  <Name> (528)
Urolithin B

>  <Synonyms> (528)
N/A

>  <Target> (528)
Akt,AMPK,ERK,I¦ÊB/IKK,JNK,NF-¦ÊB

>  <Form> (528)
Free Base

>  <CAS> (528)
1139-83-9

>  <URL> (528)
https://www.selleckchem.com/products/urolithin-b.html

$$$$

csChFnd80/08072617182D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.1573    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    2.8484    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
    3.6933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 12 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
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (529)
530

>  <Formula> (529)
C16H12O3

>  <MolWeight> (529)
252.26468

>  <Cat> (529)
S1323

>  <Name> (529)
7-Methoxyisoflavone

>  <Synonyms> (529)
MIF

>  <Target> (529)
AMPK

>  <Form> (529)
Free Base

>  <CAS> (529)
1621-56-3

>  <URL> (529)
https://www.selleckchem.com/products/7-methoxyisoflavone.html

$$$$

csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.9367    3.2137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7419    0.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0103    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0103    2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4103    1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7419    3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  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
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  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
 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
M  END
>  <Mol_ID> (530)
531

>  <Formula> (530)
C18H16O3S

>  <MolWeight> (530)
312.38284

>  <Cat> (530)
S2937

>  <Name> (530)
SYP-5

>  <Synonyms> (530)
N/A

>  <Target> (530)
HIF

>  <Form> (530)
Free Base

>  <CAS> (530)
1384268-04-5

>  <URL> (530)
https://www.selleckchem.com/products/syp-5.html

$$$$

csChFnd80/08072617182D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.2267    2.2209    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   20.6005    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.5175    3.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8942    3.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    1.7946    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8425    5.2902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.1863    3.9389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    3.1918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3632    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    5.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1623    1.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    5.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9854    3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    5.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7549    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    3.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7900    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9854    1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9351    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1623    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7261    3.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    3.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7261    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9385    3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3123    3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1020    3.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3997    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1863    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 27  1  0  0  0  0
  3 33  1  0  0  0  0
  4 28  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 14  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (531)
532

>  <Formula> (531)
C30H36Br2N4O2

>  <MolWeight> (531)
644.44044

>  <Cat> (531)
S2942

>  <Name> (531)
EB-3D

>  <Synonyms> (531)
N/A

>  <Target> (531)
AMPK,Apoptosis related,Choline kinase

>  <Form> (531)
Free Base

>  <CAS> (531)
1839150-63-8

>  <URL> (531)
https://www.selleckchem.com/products/eb-3d.html

$$$$

csChFnd80/08072617182D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.1332    5.6116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    5.6116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    0.7193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    7.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (532)
533

>  <Formula> (532)
C13H17Cl2N3O2S

>  <MolWeight> (532)
350.26398

>  <Cat> (532)
S2964

>  <Name> (532)
HA-100 dihydrochloride

>  <Synonyms> (532)
N/A

>  <Target> (532)
MLCK,PKA,PKC,PKG

>  <Form> (532)
Dihydrochloride

>  <CAS> (532)
210297-47-5

>  <URL> (532)
https://www.selleckchem.com/products/ha-100.html

$$$$

csChFnd80/08072617182D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410   10.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (533)
534

>  <Formula> (533)
C16H30O2

>  <MolWeight> (533)
254.4082

>  <Cat> (533)
S3341

>  <Name> (533)
Palmitoleic acid

>  <Synonyms> (533)
POA, Palmitoleate

>  <Target> (533)
AMPK

>  <Form> (533)
Free Base

>  <CAS> (533)
373-49-9

>  <URL> (533)
https://www.selleckchem.com/products/palmitoleic-acid.html

$$$$

csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.1550    5.8533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4912    6.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7139    4.5246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3391    6.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4957    7.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6999    5.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3784    4.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5299    3.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1690    8.1185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7168    8.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9106    6.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733    2.7002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7000    2.2594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9298    3.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9260    7.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7168    9.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376    1.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1238    0.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608    2.4558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    1.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1357    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    3.3600    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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (534)
535

>  <Formula> (534)
C14H20N6O5S

>  <MolWeight> (534)
384.4108

>  <Cat> (534)
S7868

>  <Name> (534)
S-Adenosyl-L-homocysteine (SAH)

>  <Synonyms> (534)
S-Adenosylhomocysteine, AdoHcy, Formycinylhomocysteine

>  <Target> (534)
Histone Methyltransferase

>  <Form> (534)
Free Base

>  <CAS> (534)
979-92-0

>  <URL> (534)
https://www.selleckchem.com/products/s-adenosyl-l-homocysteine.html

$$$$

csChFnd80/08072617182D

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.9246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    7.5246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    7.5246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.1222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.4222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    3.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    6.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    4.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3367    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9367    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8492    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  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
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (535)
536

>  <Formula> (535)
C20H23F6N7O3

>  <MolWeight> (535)
523.4321392

>  <Cat> (535)
S8993

>  <Name> (535)
Atamparib (RBN-2397)

>  <Synonyms> (535)
N/A

>  <Target> (535)
PARP

>  <Form> (535)
Free Base

>  <CAS> (535)
2381037-82-5

>  <URL> (535)
https://www.selleckchem.com/products/rbn-2397.html

$$$$

csChFnd80/08072617182D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4249   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    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
    3.6331    5.5951    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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    3.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    6.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4976    0.0000 O   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    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  1  0  0  0  0
 14  9  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 14  1  0  0  0  0
 11 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
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (536)
537

>  <Formula> (536)
C17H16N4O4

>  <MolWeight> (536)
340.33334

>  <Cat> (536)
S9656

>  <Name> (536)
Enarodustat (JTZ-951)

>  <Synonyms> (536)
N/A

>  <Target> (536)
HIF

>  <Form> (536)
Free Base

>  <CAS> (536)
1262132-81-9

>  <URL> (536)
https://www.selleckchem.com/products/enarodustat.html

$$$$

csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.7324    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 20  2  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (537)
538

>  <Formula> (537)
C16H16N2O6

>  <MolWeight> (537)
332.30804

>  <Cat> (537)
S9699

>  <Name> (537)
Desidustat

>  <Synonyms> (537)
ZYAN1, ZYAN1-1001

>  <Target> (537)
HIF

>  <Form> (537)
Free Base

>  <CAS> (537)
1616690-16-4

>  <URL> (537)
https://www.selleckchem.com/products/desidustat.html

$$$$

csChFnd80/08072617182D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 F   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 O   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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2786    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6786    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3786    2.6125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0786    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3786    0.1875    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  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
  1 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 21  2  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 28 24  1  0  0  0  0
 30 22  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 31  1  0  0  0  0
 20 25  1  0  0  0  0
 15 20  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (538)
539

>  <Formula> (538)
C22H16F4N6O2

>  <MolWeight> (538)
472.3950528

>  <Cat> (538)
S9712

>  <Name> (538)
Fluzoparib (SHR-3162)

>  <Synonyms> (538)
HS10160

>  <Target> (538)
PARP

>  <Form> (538)
Free Base

>  <CAS> (538)
1358715-18-0

>  <URL> (538)
https://www.selleckchem.com/products/fluzoparib.html

$$$$

csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8550    3.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    4.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    3.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    5.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    6.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    6.3070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5531    1.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5531    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7967    2.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    4.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    7.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0016    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124    0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 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 14  1  0  0  0  0
  6 13  1  0  0  0  0
  1 20  2  0  0  0  0
  9 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (539)
540

>  <Formula> (539)
C18H19N3O3

>  <MolWeight> (539)
325.36176

>  <Cat> (539)
S9685

>  <Name> (539)
GSK620

>  <Synonyms> (539)
N/A

>  <Target> (539)
Epigenetic Reader Domain

>  <Form> (539)
Free Base

>  <CAS> (539)
2088410-46-0

>  <URL> (539)
http://www.selleckchem.com/products/gsk620.html

$$$$

csChFnd80/08072617182D

 39 44  0  0  0  0  0  0  0  0999 V2000
    3.4240    6.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    6.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    7.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    4.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    7.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    8.5132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9809    8.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4135   10.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767   11.1762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1073   10.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    9.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9078   12.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2601   12.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    6.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3984    6.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0984    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4984    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1984    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4984    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0984    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1959    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    2.4207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3032    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  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 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  6  0  0  0
 16 17  1  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 25  8  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 26 31  1  0  0  0  0
 31 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
 27 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
M  END
>  <Mol_ID> (540)
541

>  <Formula> (540)
C30H32F2N4O3

>  <MolWeight> (540)
534.5968864

>  <Cat> (540)
S9667

>  <Name> (540)
Inobrodib (CCS-1477)

>  <Synonyms> (540)
CBP-IN-1, CBP/p300-IN-4

>  <Target> (540)
Androgen Receptor,Epigenetic Reader Domain,Myc

>  <Form> (540)
Free Base

>  <CAS> (540)
2222941-37-7

>  <URL> (540)
http://www.selleckchem.com/products/ccs-1477-cbp-in-1-.html

$$$$

csChFnd80/08072617182D

 40 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   12.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166   13.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   14.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263   10.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    9.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    8.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    8.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    9.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957   10.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    6.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    6.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2324    5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7997    7.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    7.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7282    3.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9053    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7282    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0597    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0597    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1923    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4713    1.5106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7783    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2800    2.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9730    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 10  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 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  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
 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 30  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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 37  1  0  0  0  0
M  END
>  <Mol_ID> (541)
542

>  <Formula> (541)
C29H29N7O3S

>  <MolWeight> (541)
555.65066

>  <Cat> (541)
S8948

>  <Name> (541)
SRX3207

>  <Synonyms> (541)
N/A

>  <Target> (541)
Epigenetic Reader Domain,PI3K,Syk

>  <Form> (541)
Free Base

>  <CAS> (541)
2254693-15-5

>  <URL> (541)
http://www.selleckchem.com/products/srx3207.html

$$$$

csChFnd80/08072617182D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  2  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
    9.6827    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3830    0.0000 O   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
    6.0538    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    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
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  9 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  9  1  0  0  0  0
  8 29  1  1  0  0  0
 21 30  1  1  0  0  0
M  END
>  <Mol_ID> (542)
543

>  <Formula> (542)
C23H27FN2O4

>  <MolWeight> (542)
414.4698832

>  <Cat> (542)
S9684

>  <Name> (542)
GSK046

>  <Synonyms> (542)
iBET-BD2

>  <Target> (542)
Epigenetic Reader Domain

>  <Form> (542)
Free Base

>  <CAS> (542)
2474876-09-8

>  <URL> (542)
http://www.selleckchem.com/products/gsk046.html

$$$$

csChFnd80/08072617182D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    4.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    0.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3623    5.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1437    0.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    2.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    3.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472    5.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2589    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    4.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557    0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9606    2.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0736    1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3662    0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3465    2.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4539    1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5612    0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (543)
544

>  <Formula> (543)
C19H18FN3O

>  <MolWeight> (543)
323.3641232

>  <Cat> (543)
S4948

>  <Name> (543)
Rucaparib

>  <Synonyms> (543)
Rubraca, AG014699, PF01367338

>  <Target> (543)
PARP

>  <Form> (543)
Free Base

>  <CAS> (543)
283173-50-2

>  <URL> (543)
http://www.selleckchem.com/products/rucaparib.html

$$$$

csChFnd80/08072617182D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    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
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    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
    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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    7.2747    4.2000    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
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (544)
545

>  <Formula> (544)
C14H12O3

>  <MolWeight> (544)
228.24328

>  <Cat> (544)
S3168

>  <Name> (544)
cis-Resveratrol

>  <Synonyms> (544)
cis-RESV, cRes, (Z)-Resveratrol

>  <Target> (544)
Apoptosis related,COX,DNA/RNA Synthesis,I¦ÊB/IKK,Lipoxygenase,Nrf2,Sirtuin

>  <Form> (544)
Free Base

>  <CAS> (544)
61434-67-1

>  <URL> (544)
http://www.selleckchem.com/products/cis-resveratrol.html

$$$$

csChFnd80/08072617182D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.7497    4.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (545)
546

>  <Formula> (545)
C14H12N2

>  <MolWeight> (545)
208.25848

>  <Cat> (545)
S3589

>  <Name> (545)
Bendazol

>  <Synonyms> (545)
2-Benzylbenzimidazole, Dibazol, Dibazole, Bendazole, Tromasedan

>  <Target> (545)
HIF,NOS

>  <Form> (545)
Free Base

>  <CAS> (545)
621-72-7

>  <URL> (545)
http://www.selleckchem.com/products/bendazol.html

$$$$

csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2126    4.1957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    4.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    4.1982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1011    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8011    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5011    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  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 10  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 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> (546)
547

>  <Formula> (546)
C16H13Cl2N3O2

>  <MolWeight> (546)
350.19932

>  <Cat> (546)
S0374

>  <Name> (546)
GDC046

>  <Synonyms> (546)
N/A

>  <Target> (546)
JAK

>  <Form> (546)
Free Base

>  <CAS> (546)
1258292-64-6

>  <URL> (546)
http://www.selleckchem.com/products/gdc046.html

$$$$

csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.1789    8.2621    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7968    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    4.1918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472    2.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597    4.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5885    2.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    3.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    3.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    4.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765    5.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    7.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    7.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 24  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  2  0  0  0  0
  6 17  2  0  0  0  0
  6 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  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
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (547)
548

>  <Formula> (547)
C17H19FN4O2

>  <MolWeight> (547)
330.3567632

>  <Cat> (547)
S0864

>  <Name> (547)
ACY-775

>  <Synonyms> (547)
N/A

>  <Target> (547)
HDAC

>  <Form> (547)
Free Base

>  <CAS> (547)
1375466-18-4

>  <URL> (547)
http://www.selleckchem.com/products/acy-775.html

$$$$

csChFnd80/08072617182D

 42 45  0  0  1  0  0  0  0  0999 V2000
    1.7351   11.0870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    2.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    7.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649    6.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    1.3484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5804    6.9077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    4.9468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1263    3.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    2.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    3.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    4.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027    5.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    6.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553    1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    7.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    5.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    6.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    8.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    8.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    9.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    9.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246    5.7661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460    4.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640    5.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    1.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    6.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441    1.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    0.0255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    2.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722    6.6901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117    8.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    8.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   10.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8362    7.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1708    6.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  1  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
>  <Mol_ID> (548)
549

>  <Formula> (548)
C20H16ClN3O2

>  <MolWeight> (548)
365.81294

>  <Cat> (548)
S7853

>  <Name> (548)
Pelabresib (CPI-0610)

>  <Synonyms> (548)
N/A

>  <Target> (548)
Epigenetic Reader Domain,NSD

>  <Form> (548)
Free Base

>  <CAS> (548)
1380087-89-7

>  <URL> (548)
http://www.selleckchem.com/products/cpi-0610.html

$$$$

csChFnd80/08072617182D

 57 56  0  0  0  0  0  0  0  0999 V2000
    9.8957    2.4250    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.6041    8.9510    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    8.1136    4.8823    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.8220   11.4083    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.2917    1.0250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    3.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041   10.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7958    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5042   10.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5957    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041   10.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6014   13.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   13.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014   11.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    1.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    7.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    3.5516    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.3870   10.0776    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.6958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4041    6.5260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5957    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041    7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7041    7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    8.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4041    8.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0958    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8041    8.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7958    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5042    7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0958    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8041    6.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4041   11.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1959    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9042   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  1 26  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  2  0  0  0  0
  2 27  1  0  0  0  0
  2 35  1  0  0  0  0
  5 54  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8 55  1  0  0  0  0
  9 36  1  0  0  0  0
  9 52  1  0  0  0  0
 10 37  1  0  0  0  0
 10 53  1  0  0  0  0
 11 42  1  0  0  0  0
 11 54  1  0  0  0  0
 12 43  1  0  0  0  0
 12 55  1  0  0  0  0
 13 46  1  0  0  0  0
 13 56  1  0  0  0  0
 14 47  1  0  0  0  0
 14 57  1  0  0  0  0
 20 28  1  0  0  0  0
 20 34  2  0  0  0  0
 21 29  1  0  0  0  0
 21 35  2  0  0  0  0
 22 30  1  0  0  0  0
 22 34  1  0  0  0  0
 23 31  1  0  0  0  0
 23 35  1  0  0  0  0
 24 32  2  0  0  0  0
 24 50  1  0  0  0  0
 25 33  2  0  0  0  0
 25 51  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 30  2  0  0  0  0
 28 38  1  0  0  0  0
 29 31  2  0  0  0  0
 29 39  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 36 46  2  0  0  0  0
 37 47  2  0  0  0  0
 38 42  2  0  0  0  0
 39 43  2  0  0  0  0
 40 44  2  0  0  0  0
 41 45  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  2  0  0  0  0
 49 51  2  0  0  0  0
M  END
>  <Mol_ID> (549)
550

>  <Formula> (549)
C32H34F4N6Na2O11S2

>  <MolWeight> (549)
864.7491128

>  <Cat> (549)
S5608

>  <Name> (549)
Pantoprazole sodium hydrate

>  <Synonyms> (549)
Protonix, BY1023 sodium hydrate, SKF96022 sodium hydrate

>  <Target> (549)
ATPase,Proton Pump

>  <Form> (549)
Sodium hydrate

>  <CAS> (549)
164579-32-2

>  <URL> (549)
http://www.selleckchem.com/products/pantoprazole-sodium-hydrate.html

$$$$

csChFnd80/08072617182D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.4534    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.7254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.8129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    7.2378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.8254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119   10.7378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    8.3129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    6.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 38  1  0  0  0  0
  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 37  1  0  0  0  0
  7 37  1  0  0  0  0
  8 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  2  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 26  2  0  0  0  0
 17 30  1  0  0  0  0
 18 32  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 33  2  0  0  0  0
 29 32  1  0  0  0  0
 30 34  2  0  0  0  0
 30 36  1  0  0  0  0
 31 35  2  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (550)
551

>  <Formula> (550)
C20H21F6N7O4S

>  <MolWeight> (550)
569.4806592

>  <Cat> (550)
S4929

>  <Name> (550)
Enasidenib Mesylate

>  <Synonyms> (550)
Idhifa, AG-221 mesylate

>  <Target> (550)
Dehydrogenase

>  <Form> (550)
Mesylate

>  <CAS> (550)
1650550-25-6

>  <URL> (550)
http://www.selleckchem.com/products/enasidenib-mesylate.html

$$$$

csChFnd80/08072617182D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.3076    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076    7.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2821    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9821    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 21  2  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (551)
552

>  <Formula> (551)
C21H21NO4S

>  <MolWeight> (551)
383.46074

>  <Cat> (551)
S3573

>  <Name> (551)
Trotabresib

>  <Synonyms> (551)
BMS-986378,CC-90010

>  <Target> (551)
Epigenetic Reader Domain

>  <Form> (551)
Free Base

>  <CAS> (551)
1706738-98-8

>  <URL> (551)
http://www.selleckchem.com/products/cc-90010.html

$$$$

csChFnd80/08072617182D

 12 12  0  0  0  0  0  0  0  0999 V2000
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (552)
553

>  <Formula> (552)
C10H12O2

>  <MolWeight> (552)
164.20108

>  <Cat> (552)
S3592

>  <Name> (552)
4-Phenylbutyric acid (4-PBA)

>  <Synonyms> (552)
Benzenebutyric acid

>  <Target> (552)
Autophagy,HDAC

>  <Form> (552)
Free Base

>  <CAS> (552)
1821-12-1

>  <URL> (552)
http://www.selleckchem.com/products/4-phenylbutyric-acid-4-pba-.html

$$$$

csChFnd80/08072617182D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.3612    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5537    9.8051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198    2.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7236    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7136    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4720   14.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734   10.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691   14.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   10.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3612    4.0569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6923    6.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7236    5.4092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4394    3.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    4.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3198    3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9989    2.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387    8.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4134    7.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755   12.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7935   11.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0231   13.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842   11.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8146   10.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9845   12.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7768   14.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   11.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1516   14.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0934    9.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2791   11.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   10.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877   10.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901   12.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890   11.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   10.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901   12.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   11.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0078    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 18  1  0  0  0  0
  2 32  1  0  0  0  0
  3 17  2  0  0  0  0
  7 29  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 12  1  1  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 26 29  1  0  0  0  0
 26 31  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (553)
554

>  <Formula> (553)
C29H34FN3O5S

>  <MolWeight> (553)
555.6607632

>  <Cat> (553)
S5195

>  <Name> (553)
Rucaparib Camsylate

>  <Synonyms> (553)
Rubraca, AG014699 Camsylate, PF01367338 Camsylate

>  <Target> (553)
PARP

>  <Form> (553)
Camsylate

>  <CAS> (553)
1859053-21-6

>  <URL> (553)
http://www.selleckchem.com/products/rucaparib-camsylate.html

$$$$

csChFnd80/08072617182D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2125    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (554)
555

>  <Formula> (554)
C4H11N5

>  <MolWeight> (554)
129.16364

>  <Cat> (554)
S5958

>  <Name> (554)
Metformin

>  <Synonyms> (554)
1,1-Dimethylbiguanide

>  <Target> (554)
AMPK,Apoptosis related,JNK,Mitophagy,p38 MAPK

>  <Form> (554)
Free Base

>  <CAS> (554)
657-24-9

>  <URL> (554)
http://www.selleckchem.com/products/metformin.html

$$$$

csChFnd80/08072617182D

 19 22  0  0  0  0  0  0  0  0999 V2000
    3.7497    2.5266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3490    3.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3211    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5336    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5336    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    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 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 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
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (555)
556

>  <Formula> (555)
C14H13N3OS

>  <MolWeight> (555)
271.33752

>  <Cat> (555)
S0981

>  <Name> (555)
BD750

>  <Synonyms> (555)
N/A

>  <Target> (555)
JAK,STAT

>  <Form> (555)
Free Base

>  <CAS> (555)
892686-59-8

>  <URL> (555)
http://www.selleckchem.com/products/bd750.html

$$$$

csChFnd80/08072617182D

 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> (556)
557

>  <Formula> (556)
C28H25ClF3N7O2

>  <MolWeight> (556)
583.9920096

>  <Cat> (556)
S4895

>  <Name> (556)
Nilotinib hydrochloride monohydrate

>  <Synonyms> (556)
Tasigna, AMN-107 hydrochloride monohydrate

>  <Target> (556)
AMPK,Autophagy,Bcr-Abl

>  <Form> (556)
Hydrochloride monohydrate

>  <CAS> (556)
923288-90-8

>  <URL> (556)
http://www.selleckchem.com/products/nilotinib-hydrochloride-monohydrate.html

$$$$

csChFnd80/08072617182D

 44 48  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8927    0.0000 O   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
    2.4165    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9854    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
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4560    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4761    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   11.0678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578   12.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   13.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   12.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329   11.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   10.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   13.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   14.5605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   14.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   14.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   15.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   16.6507    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
  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
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 23  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
 29 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 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (557)
558

>  <Formula> (557)
C32H47FN6O4S

>  <MolWeight> (557)
630.8167832

>  <Cat> (557)
S8996

>  <Name> (557)
Revumenib

>  <Synonyms> (557)
SNDX-5613

>  <Target> (557)
MLL

>  <Form> (557)
Free Base

>  <CAS> (557)
2169919-21-3

>  <URL> (557)
http://www.selleckchem.com/products/sndx-5613.html

$$$$

csChFnd80/08072617182D

 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> (558)
559

>  <Formula> (558)
C30H26O10

>  <MolWeight> (558)
546.52144

>  <Cat> (558)
E0010

>  <Name> (558)
Hypocrellin A

>  <Synonyms> (558)
N/A

>  <Target> (558)
Antiviral,Bacterial,PKC

>  <Form> (558)
Free Base

>  <CAS> (558)
77029-83-5

>  <URL> (558)
http://www.selleckchem.com/products/hypocrellin-a.html

$$$$

csChFnd80/08072617182D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.4186    5.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720    3.9869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1282    3.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    1.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    2.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7131    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891    4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    5.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    1.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597    3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    6.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    4.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    4.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 13 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13  3  1  0  0  0  0
 12  4  1  0  0  0  0
  2 15  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
  6 17  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  1  0  0  0
M  END
>  <Mol_ID> (559)
560

>  <Formula> (559)
C15H16O3

>  <MolWeight> (559)
244.28574

>  <Cat> (559)
E0011

>  <Name> (559)
Linderalactone

>  <Synonyms> (559)
N/A

>  <Target> (559)
Bcl-2,JAK,STAT

>  <Form> (559)
Free Base

>  <CAS> (559)
728-61-0

>  <URL> (559)
http://www.selleckchem.com/products/linderalactone.html

$$$$

csChFnd80/08072617182D

 60 68  0  0  0  0  0  0  0  0999 V2000
    5.0631   13.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1434   10.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    6.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6013    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0013    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839   11.5826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4629   12.6721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2850   12.0824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8461   12.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3564   13.4722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3502   11.1496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6997   13.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879   10.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   11.7265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4710   10.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7872   10.9019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1945   12.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7047   10.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7116   12.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3012    9.4725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4453   10.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1866   13.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   14.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8998    9.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2141   11.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7981    9.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7610   10.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1595   14.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   13.0306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0349   11.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   13.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9765    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7640    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7640    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5516    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7640    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5013    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9013    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7640    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9013    6.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6013    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5516    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3392    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6013    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
 28  1  1  6  0  0  0
  2 28  1  0  0  0  0
  2 42  1  0  0  0  0
 32  3  1  1  0  0  0
 43  3  1  1  0  0  0
 39  4  1  1  0  0  0
  5 43  1  0  0  0  0
  5 47  1  0  0  0  0
 45  6  1  6  0  0  0
 50  6  1  6  0  0  0
 46  7  1  1  0  0  0
 51  7  1  1  0  0  0
 48  8  1  1  0  0  0
  9 50  1  0  0  0  0
  9 55  1  0  0  0  0
 10 51  1  0  0  0  0
 10 58  1  0  0  0  0
 52 11  1  1  0  0  0
 53 12  1  1  0  0  0
 54 13  1  6  0  0  0
 56 14  1  6  0  0  0
 57 15  1  1  0  0  0
 59 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 29  1  1  0  0  0
 18 20  1  0  0  0  0
 18 23  1  1  0  0  0
 19 21  1  0  0  0  0
 19 25  1  1  0  0  0
 20 22  1  0  0  0  0
 20 30  1  6  0  0  0
 21 23  1  0  0  0  0
 22 26  1  1  0  0  0
 22 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 33  1  6  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 36  1  1  0  0  0
 28 35  1  0  0  0  0
 30 34  1  0  0  0  0
 31 34  2  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 40  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  1  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  1  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
>  <Mol_ID> (560)
561

>  <Formula> (560)
C44H70O16

>  <MolWeight> (560)
855.017

>  <Cat> (560)
E0022

>  <Name> (560)
Ophiopogonin D

>  <Synonyms> (560)
OJV-VI, Deacetylophiopogonin C

>  <Target> (560)
AMPK,Immunology & Inflammation related,NF-¦ÊB

>  <Form> (560)
Free Base

>  <CAS> (560)
945619-74-9

>  <URL> (560)
http://www.selleckchem.com/products/ophiopogonin-d.html

$$$$

csChFnd80/08072617182D

 10 10  0  0  0  0  0  0  0  0999 V2000
    6.0613    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (561)
562

>  <Formula> (561)
C5H7N3O2

>  <MolWeight> (561)
141.12798

>  <Cat> (561)
E0027

>  <Name> (561)
5-Hydroxymethylcytosine

>  <Synonyms> (561)
5hmC

>  <Target> (561)
Others

>  <Form> (561)
Free Base

>  <CAS> (561)
1123-95-1

>  <URL> (561)
http://www.selleckchem.com/products/5-hydroxymethylcytosine.html

$$$$

csChFnd80/08072617182D

 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> (562)
563

>  <Formula> (562)
C20H13N3O2

>  <MolWeight> (562)
327.33612

>  <Cat> (562)
S0754

>  <Name> (562)
Bisindolylmaleimide IV

>  <Synonyms> (562)
Arcyriarubin A, BIM IV, Compound 5/1a

>  <Target> (562)
CMV,PKA,PKC

>  <Form> (562)
Free Base

>  <CAS> (562)
119139-23-0

>  <URL> (562)
http://www.selleckchem.com/products/bisindolylmaleimide-iv.html

$$$$

csChFnd80/08072617182D

 25 26  0  0  0  0  0  0  0  0999 V2000
   10.9159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7035    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9255    2.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1388    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1388    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3501    0.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    2.7925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5622    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5622    2.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7753    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9879    0.7036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1920    4.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916    1.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    4.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    5.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    5.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    4.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    3.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    5.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  2  0  0  0  0
 13 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 13  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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (563)
564

>  <Formula> (563)
C16H14Cl2N2O4S

>  <MolWeight> (563)
401.26436

>  <Cat> (563)
S0855

>  <Name> (563)
TC-E 5003

>  <Synonyms> (563)
NSC 30176

>  <Target> (563)
AP-1,PRMT

>  <Form> (563)
Free Base

>  <CAS> (563)
17328-16-4

>  <URL> (563)
http://www.selleckchem.com/products/tc-e-5003.html

$$$$

csChFnd80/08072617182D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.5124    0.0000 N   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
    7.2748    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (564)
565

>  <Formula> (564)
C10H19NO4

>  <MolWeight> (564)
217.26216

>  <Cat> (564)
S1803

>  <Name> (564)
5-Boc-amino-pentanoic acid

>  <Synonyms> (564)
Boc-5-aminovaleric acid, Boc-NH-C4-acid, Boc-5-Ava-OH

>  <Target> (564)
PROTAC Linker

>  <Form> (564)
Free Base

>  <CAS> (564)
27219-07-4

>  <URL> (564)
http://www.selleckchem.com/products/boc-nh-c4-acid.html

$$$$

csChFnd80/08072617182D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4200    7.4873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    6.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    8.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    6.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489    2.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    6.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    5.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3262    2.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9038    2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    4.7038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9530    4.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4517    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    5.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    7.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447    4.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550    6.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5394    3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    8.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5354    4.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    3.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    5.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950    3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1133    3.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927    4.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225    5.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    5.4071    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  6  1  0  0  0  0
  1 21  1  0  0  0  0
  4 31  2  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 27  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 27  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  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 30  2  0  0  0  0
 22 31  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (565)
566

>  <Formula> (565)
C20H27N7O3S

>  <MolWeight> (565)
445.53848

>  <Cat> (565)
S3566

>  <Name> (565)
Cerdulatinib (PRT062070)

>  <Synonyms> (565)
PRT2070

>  <Target> (565)
JAK,Syk

>  <Form> (565)
Free Base

>  <CAS> (565)
1198300-79-6

>  <URL> (565)
http://www.selleckchem.com/products/cerdulatinib.html

$$$$

csChFnd80/08072617182D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.9829    6.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    5.6713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6532    4.2755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8267    3.5964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8997    4.5473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3216    5.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665    4.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8367    2.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2309    3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5214    4.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7467    5.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    4.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7467    6.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260    7.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074    6.6003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074    5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1668    5.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3677    4.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5851    5.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5851    6.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3713    7.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1581    6.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8009    4.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    1.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737    2.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    4.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    5.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    3.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    9.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   10.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    8.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    8.0287    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  1  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
 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
 10 16  1  0  0  0  0
  7 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 12 17  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
  4 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
  3 31  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
>  <Mol_ID> (566)
567

>  <Formula> (566)
C22H23N5O8

>  <MolWeight> (566)
485.44672

>  <Cat> (566)
S4460

>  <Name> (566)
IMM-H007

>  <Synonyms> (566)
N/A

>  <Target> (566)
AMPK,JNK,NF-¦ÊB

>  <Form> (566)
Free Base

>  <CAS> (566)
1221412-23-2

>  <URL> (566)
http://www.selleckchem.com/products/imm-h007.html

$$$$

csChFnd80/08072617182D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.0673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    4.2484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    4.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    4.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    5.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269    8.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593    0.7193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7883    6.2559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2655    6.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    8.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828    5.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9747    4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 15  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 13  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (567)
568

>  <Formula> (567)
C16H23Cl2N3O2S

>  <MolWeight> (567)
392.34372

>  <Cat> (567)
S6214

>  <Name> (567)
H-1152 dihydrochloride

>  <Synonyms> (567)
H-1152 2HCl

>  <Target> (567)
Aurora Kinase,CaMK,PKA,PKC,PKG,ROCK

>  <Form> (567)
Dihydrochloride

>  <CAS> (567)
871543-07-6

>  <URL> (567)
http://www.selleckchem.com/products/h-1152-dihydrochloride.html

$$$$

csChFnd80/08072617182D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0392    6.3543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    6.3543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   11.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    9.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    7.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    9.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889   10.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    9.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   10.5543    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  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 25  1  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> (568)
569

>  <Formula> (568)
C18H14Cl2N2O3

>  <MolWeight> (568)
377.22136

>  <Cat> (568)
S6291

>  <Name> (568)
FB23

>  <Synonyms> (568)
N/A

>  <Target> (568)
FTO

>  <Form> (568)
Free Base

>  <CAS> (568)
2243736-35-6

>  <URL> (568)
http://www.selleckchem.com/products/fb23.html

$$$$

csChFnd80/08072617182D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.7404   10.4604    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    2.2447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5856    6.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    6.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701    2.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    5.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0907    1.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431    4.3203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2972    4.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108    4.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626    6.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    5.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2207    5.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    6.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    7.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    9.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    9.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 17  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  1  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  2  0  0  0  0
 18 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> (569)
570

>  <Formula> (569)
C19H17ClN4O2S

>  <MolWeight> (569)
400.88188

>  <Cat> (569)
S6993

>  <Name> (569)
(+)-JQ1 carboxylic acid

>  <Synonyms> (569)
(+)-JQ1-COOH

>  <Target> (569)
BET

>  <Form> (569)
Free Base

>  <CAS> (569)
202592-23-2

>  <URL> (569)
http://www.selleckchem.com/products/jq-1-carboxylic-acid.html

$$$$

csChFnd80/08072617182D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    3.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    3.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  2  0  0  0  0
  8 27  2  0  0  0  0
 11 28  2  0  0  0  0
M  END
>  <Mol_ID> (570)
571

>  <Formula> (570)
C20H17FN2O4S

>  <MolWeight> (570)
400.4233832

>  <Cat> (570)
S9805

>  <Name> (570)
WM-3835

>  <Synonyms> (570)
N/A

>  <Target> (570)
Apoptosis related,Histone Acetyltransferase

>  <Form> (570)
Free Base

>  <CAS> (570)
2229025-70-9

>  <URL> (570)
http://www.selleckchem.com/products/wm-3835.html

$$$$

csChFnd80/08072617182D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.6997    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2748    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.3002    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
    2.4249    6.3002    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
    3.6374    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    8.4001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    0.0000    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
   12.1247    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.0002    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
  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
  5  6  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
  9 12  1  0  0  0  0
  3  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 17 18  1  0  0  0  0
 16 17  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
 24 25  1  0  0  0  0
 16 24  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (571)
572

>  <Formula> (571)
C24H24F3NO2

>  <MolWeight> (571)
415.4480696

>  <Cat> (571)
S9860

>  <Name> (571)
BC1618

>  <Synonyms> (571)
N/A

>  <Target> (571)
AMPK,Autophagy

>  <Form> (571)
Free Base

>  <CAS> (571)
2222094-18-8

>  <URL> (571)
http://www.selleckchem.com/products/bc1618.html

$$$$

csChFnd80/08072617182D

 16 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 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
    4.8477    2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    2.7988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625    0.7023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6874    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6874    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    2.8023    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  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
M  END
>  <Mol_ID> (572)
573

>  <Formula> (572)
C11H10N4O

>  <MolWeight> (572)
214.2233

>  <Cat> (572)
S9882

>  <Name> (572)
PFI-90

>  <Synonyms> (572)
N/A

>  <Target> (572)
Histone Demethylase

>  <Form> (572)
Free Base

>  <CAS> (572)
53995-62-3

>  <URL> (572)
http://www.selleckchem.com/products/pfi-90.html

$$$$

csChFnd80/08072617182D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0623    7.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4125    2.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5409    4.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2415    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7116    1.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0244    6.7267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0244    4.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3340    4.2413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6250    2.8719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9415    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0095    2.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3721    3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5744    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8415    5.6001    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
    9.6997    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    7.0002    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
    6.0623    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    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
    3.6374    2.8001    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    4.2001    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    2.8001    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
  1 20  1  0  0  0  0
 10  2  1  1  0  0  0
  2 13  1  0  0  0  0
  9  3  1  1  0  0  0
  3 14  1  0  0  0  0
 11  4  1  1  0  0  0
  4 15  1  0  0  0  0
 12  5  1  1  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (573)
574

>  <Formula> (573)
C24H20ClN3O4

>  <MolWeight> (573)
449.8863

>  <Cat> (573)
E1031

>  <Name> (573)
MK-8722

>  <Synonyms> (573)
N/A

>  <Target> (573)
AMPK

>  <Form> (573)
Free Base

>  <CAS> (573)
1394371-71-1

>  <URL> (573)
http://www.selleckchem.com/products/mk-8722.html

$$$$

csChFnd80/08072617182D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2067   10.2957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    2.1287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3401    6.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437    7.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    2.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    5.5233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1566    2.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811    0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422    4.4887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1259    3.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    4.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    2.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6820    4.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    5.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967    4.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6584    8.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    6.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003    6.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945    5.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9767    9.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218    7.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2951    8.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049    7.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    6.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    9.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  6  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 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
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (574)
575

>  <Formula> (574)
C23H25ClN4O2S

>  <MolWeight> (574)
456.9882

>  <Cat> (574)
S2965

>  <Name> (574)
(R)-(-)-JQ1 Enantiomer

>  <Synonyms> (574)
N/A

>  <Target> (574)
Others

>  <Form> (574)
Free Base

>  <CAS> (574)
1268524-71-5

>  <URL> (574)
http://www.selleckchem.com/products/r-jq1-enantiomer.html

$$$$

csChFnd80/08072617182D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    9.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5544    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
    4.8497    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1544    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
    2.9373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 N   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
    1.1732    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   12.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251    7.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4201    5.9218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    7.6881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7333    6.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251    9.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3169    6.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2137    5.9218    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 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  9  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 11 26  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (575)
576

>  <Formula> (575)
C20H17Cl2F3N4O4

>  <MolWeight> (575)
505.2745896

>  <Cat> (575)
S9876

>  <Name> (575)
Dac51

>  <Synonyms> (575)
N/A

>  <Target> (575)
FTO

>  <Form> (575)
Free Base

>  <CAS> (575)
2243944-92-3 (free base)

>  <URL> (575)
http://www.selleckchem.com/products/dac51.html

$$$$

csChFnd80/08072617182D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    4.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    6.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    6.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    6.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    8.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    6.8653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7198    6.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    8.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    8.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198   10.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   11.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   12.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198   13.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198   14.5536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9281   12.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1365   13.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3449   12.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5533   13.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   12.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5533   14.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9700   13.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1764   12.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    6.8642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    4.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1406    6.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3510    6.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5614    6.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3510    8.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1406    4.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3510    4.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718    6.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9822    6.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718    8.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4978    2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8718    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5741    3.5963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6342    4.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5579    1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9920    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3059    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 31 35  1  6  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 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
 43 36  2  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 41  1  0  0  0  0
M  END
>  <Mol_ID> (576)
577

>  <Formula> (576)
C34H46N6O6S

>  <MolWeight> (576)
666.83064

>  <Cat> (576)
S9903

>  <Name> (576)
NRD167

>  <Synonyms> (576)
N/A

>  <Target> (576)
Sirtuin

>  <Form> (576)
Free Base

>  <CAS> (576)
2166487-23-4

>  <URL> (576)
http://www.selleckchem.com/products/nrd167.html

$$$$

csChFnd80/08072617182D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (577)
578

>  <Formula> (577)
C9H6O4

>  <MolWeight> (577)
178.14154

>  <Cat> (577)
E0023

>  <Name> (577)
5,7-Dihydroxychromone

>  <Synonyms> (577)
DHC

>  <Target> (577)
Nrf2

>  <Form> (577)
Free Base

>  <CAS> (577)
31721-94-5

>  <URL> (577)
http://www.selleckchem.com/products/5-7-dihydroxychromone.html

$$$$

csChFnd80/08072617182D

 30 34  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 N   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
    3.6373    5.5903    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
    4.8455    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4015    7.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0492    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097    7.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8180    7.2778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0262    7.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4262    7.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7262    9.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 22  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 30  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
>  <Mol_ID> (578)
579

>  <Formula> (578)
C23H23FN4O2

>  <MolWeight> (578)
406.4527232

>  <Cat> (578)
S9893

>  <Name> (578)
Venadaparib(IDX-1197)

>  <Target> (578)
PARP

>  <Form> (578)
free base

>  <CAS> (578)
1681017-83-3

>  <URL> (578)
http://www.selleckchem.com/products/venadaparib-idx-1197.html

$$$$

csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.8999    0.0000 C   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
    9.6993    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.8999    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
    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 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
    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
    3.6372    4.2000    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
    4.8497    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2999    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
    3.6372    6.9999    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 24  1  0  0  0  0
  4  6  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
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  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
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (579)
580

>  <Formula> (579)
C16H14N6O2

>  <MolWeight> (579)
322.32136

>  <Cat> (579)
S9934

>  <Name> (579)
KA2507

>  <Target> (579)
HDAC

>  <Form> (579)
free base

>  <CAS> (579)
1636894-46-6

>  <URL> (579)
http://www.selleckchem.com/products/ka2507.html

$$$$

csChFnd80/08072617182D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    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 N   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    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 19 22  1  0  0  0  0
 15 19  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  2  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (580)
581

>  <Formula> (580)
C17H20N4O2

>  <MolWeight> (580)
312.3663

>  <Cat> (580)
S0888

>  <Name> (580)
Rsva 405

>  <Synonyms> (580)
N/A

>  <Target> (580)
AMPK

>  <Form> (580)
free base

>  <CAS> (580)
140405-36-3

>  <URL> (580)
http://www.selleckchem.com/products/rsva-405.html

$$$$

csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.6488    8.6053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0139    8.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212    7.0324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0139    5.7711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    5.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    7.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108   10.5499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    9.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234    9.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    5.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    8.1651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212    5.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212    4.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212    5.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8212    4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2212    4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6212    4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   10.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    4.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    4.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143    1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    2.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10  1  1  0  0  0  0
  9  2  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
  3 15  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 17 18  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
  5 24  1  0  0  0  0
M  END
>  <Mol_ID> (581)
582

>  <Formula> (581)
C22H20ClN5OS

>  <MolWeight> (581)
437.9451

>  <Cat> (581)
S2941

>  <Name> (581)
(+)-JQ1 PA

>  <Synonyms> (581)
N/A

>  <Target> (581)
Epigenetic Reader Domain

>  <Form> (581)
free base

>  <CAS> (581)
2115701-93-2

>  <URL> (581)
http://www.selleckchem.com/products/jq1-pa.html

$$$$

csChFnd80/08072617182D

 33 36  0  0  0  0  0  0  0  0999 V2000
    9.2141    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2141    6.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4266    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4266    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6390    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8515    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0637    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0637    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8515    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6390    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    7.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2998    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
    2.4247    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    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
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  5  9  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
 10 11  1  0  0  0  0
  2 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 17 18  1  0  0  0  0
  6 17  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
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 28 33  1  0  0  0  0
 24 25  1  0  0  0  0
  4 24  2  0  0  0  0
M  END
>  <Mol_ID> (582)
583

>  <Formula> (582)
C27H24N2O4

>  <MolWeight> (582)
440.49046

>  <Cat> (582)
S2977

>  <Name> (582)
EML 425

>  <Synonyms> (582)
N/A

>  <Target> (582)
Histone Acetyltransferase

>  <Form> (582)
free base

>  <CAS> (582)
1675821-32-5

>  <URL> (582)
http://www.selleckchem.com/products/eml-425.html

$$$$

csChFnd80/08072617182D

 29 33  0  0  0  0  0  0  0  0999 V2000
   12.1279    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9169    4.8992    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1279    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7024    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9169    6.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9134    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3389    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.8992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9134    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7024    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3389    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    4.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    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
    1.2160    4.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1992    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  2  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
 21 23  2  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
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (583)
584

>  <Formula> (583)
C25H25N3O

>  <MolWeight> (583)
383.4855

>  <Cat> (583)
S3543

>  <Name> (583)
DC-05

>  <Target> (583)
DNA Methyltransferase

>  <Form> (583)
free base

>  <CAS> (583)
890643-16-0

>  <URL> (583)
http://www.selleckchem.com/products/dc-05.html

$$$$

csChFnd80/08072617182D

 32 34  0  0  0  0  0  0  0  0999 V2000
   14.1825    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9701    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1825    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3950    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7576    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5453    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3329    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1204    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    4.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    4.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289    5.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    2.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    7.9528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    6.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    5.5279    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7000    5.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    6.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6072    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6072    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8197    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8197    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 19  2  0  0  0  0
 10 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 28  2  0  0  0  0
 11 23  1  0  0  0  0
  9 14  1  0  0  0  0
  8  9  1  0  0  0  0
  2  5  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
  4 29  1  0  0  0  0
M  END
>  <Mol_ID> (584)
585

>  <Formula> (584)
C22H28N4O6

>  <MolWeight> (584)
444.48092

>  <Cat> (584)
S6397

>  <Name> (584)
Thalidomide-NH-C4-NH-Boc

>  <Synonyms> (584)
N/A

>  <Target> (584)
Epigenetic Reader Domain

>  <Form> (584)
free base

>  <CAS> (584)
2093388-52-2

>  <URL> (584)
http://www.selleckchem.com/products/thalidomide-nh-c4-nh-boc.html

$$$$

csChFnd80/08072617182D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    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    2.0999    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
    4.8496    2.0999    0.0000 N   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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 S   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
    6.0621    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  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (585)
586

>  <Formula> (585)
C8H10N2OS

>  <MolWeight> (585)
182.2428

>  <Cat> (585)
S6977

>  <Name> (585)
DR2313

>  <Synonyms> (585)
N/A

>  <Target> (585)
PARP

>  <Form> (585)
free base

>  <CAS> (585)
284028-90-6

>  <URL> (585)
http://www.selleckchem.com/products/dr2313.html

$$$$

csChFnd80/08072617182D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4254    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    6.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727    4.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    6.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    8.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    6.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    9.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    2.7985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    4.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    8.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    6.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727    0.6996    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
    4.8507    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  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
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  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 14  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  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
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (586)
587

>  <Formula> (586)
C23H24N4O

>  <MolWeight> (586)
372.46286

>  <Cat> (586)
S7002

>  <Name> (586)
Zotiraciclib

>  <Synonyms> (586)
SB1317 (TG02)

>  <Target> (586)
FLT3,JAK

>  <Form> (586)
free base

>  <CAS> (586)
937270-47-8

>  <URL> (586)
http://www.selleckchem.com/products/sb1317-tg02.html

$$$$

csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    6.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.7833    0.0000 N   0  0  0  0  0  5  0  0  0  0  0  0
   13.3367    2.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    7.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 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
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (587)
588

>  <Formula> (587)
C19H23N9O2

>  <MolWeight> (587)
409.44502

>  <Cat> (587)
E0338

>  <Name> (587)
AKI603

>  <Target> (587)
Aurora Kinase

>  <Form> (587)
free base

>  <CAS> (587)
1432515-73-5

>  <URL> (587)
http://www.selleckchem.com/products/aki603.html

$$$$

csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.8999    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
    4.8497    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
    3.6372    2.8000    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    0.0000    0.0000 N   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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    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
    7.2746    6.2999    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    6.9999    0.0000 C   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
   13.3367    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  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
  7 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (588)
589

>  <Formula> (588)
C23H20N4O3

>  <MolWeight> (588)
400.4299

>  <Cat> (588)
E0342

>  <Name> (588)
Aurora kinase Inhibitor II

>  <Target> (588)
Aurora Kinase

>  <Form> (588)
free base

>  <CAS> (588)
331770-21-9

>  <URL> (588)
http://www.selleckchem.com/products/aurora-kinase-inhibitor-ii.html

$$$$

csChFnd80/08072617182D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2123    4.9000    0.0000 B   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
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    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
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  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
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 15 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
  8 10  1  0  0  0  0
 26 27  1  0  0  0  0
  5 26  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (589)
590

>  <Formula> (589)
C19H21BO7

>  <MolWeight> (589)
372.17684

>  <Cat> (589)
E0394

>  <Name> (589)
YK 3-237

>  <Synonyms> (589)
N/A

>  <Target> (589)
p53,Sirtuin

>  <Form> (589)
free base

>  <CAS> (589)
1215281-19-8

>  <URL> (589)
http://www.selleckchem.com/products/yk-3-237.html

$$$$

csChFnd80/08072617182D

 22 23  0  0  0  0  0  0  0  0999 V2000
   12.1240    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    5.5998    0.0000 C   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    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    1.5875    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
    4.8496    0.7000    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  4 10  2  0  0  0  0
M  END
>  <Mol_ID> (590)
591

>  <Formula> (590)
C15H15NO5S

>  <MolWeight> (590)
321.3483

>  <Cat> (590)
E0405

>  <Name> (590)
L002 (NSC764414)

>  <Target> (590)
Transferase

>  <Form> (590)
free base

>  <CAS> (590)
321695-57-2

>  <URL> (590)
http://www.selleckchem.com/products/l002-nsc764414.html

$$$$

csChFnd80/08072617182D

 27 29  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
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    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
   13.3158    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    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
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 11 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
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (591)
592

>  <Formula> (591)
C19H25N5O3

>  <MolWeight> (591)
371.4335

>  <Cat> (591)
E0449

>  <Name> (591)
SGC-SMARCA-BRDVIII

>  <Synonyms> (591)
N/A

>  <Target> (591)
Epigenetic Reader Domain

>  <Form> (591)
free base

>  <CAS> (591)
1997319-84-2

>  <URL> (591)
http://www.selleckchem.com/products/sgc-smarca-brdviii.html

$$$$

csChFnd80/08072617182D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0327    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4575    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    4.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    2.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 12  1  0  0  0  0
 16 17  1  0  0  0  0
  5 16  1  0  0  0  0
 18 19  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (592)
593

>  <Formula> (592)
C13H14N2O4

>  <MolWeight> (592)
262.26126

>  <Cat> (592)
E0536

>  <Name> (592)
WAY-309060

>  <Target> (592)
Others

>  <Form> (592)
free base

>  <CAS> (592)
309951-18-6

>  <URL> (592)
http://www.selleckchem.com/products/way-309060.html

$$$$

csChFnd80/08072617182D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    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
    6.0621    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    6.3744    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
A   15
(E)
M  END
>  <Mol_ID> (593)
594

>  <Formula> (593)
C10H10O4R

>  <MolWeight> (593)
194.184

>  <Cat> (593)
E0653

>  <Name> (593)
Trans-ferulic acid

>  <Target> (593)
AMPK

>  <Form> (593)
free base

>  <CAS> (593)
537-98-4

>  <URL> (593)
http://www.selleckchem.com/products/trans-ferulic-acid.html

$$$$

csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8456    0.7076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9783    2.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9150    1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2150    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8769    3.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2690    3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0920    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5226    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1302    0.6428    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
    3.6374    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    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
    1.2125    2.7999    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1999    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  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
  5  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
  8 10  1  0  0  0  0
  4  6  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 22  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (594)
595

>  <Formula> (594)
C16H12N4O3S

>  <MolWeight> (594)
340.35648

>  <Cat> (594)
E0781

>  <Name> (594)
BAZ1A-IN-1

>  <Target> (594)
Epigenetic Reader Domain

>  <Form> (594)
free base

>  <CAS> (594)
941521-45-5

>  <URL> (594)
http://www.selleckchem.com/products/baz1a-in-1.html

$$$$

csChFnd80/08072617182D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1001    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
   10.9122    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  3  4  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
 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
 11 14  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
 10 20  1  0  0  0  0
  7 10  1  0  0  0  0
  2  3  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (595)
596

>  <Formula> (595)
C25H27NO

>  <MolWeight> (595)
357.48798

>  <Cat> (595)
E0786

>  <Name> (595)
N-Desmethyltamoxifen

>  <Target> (595)
Glucosylceramide Synthase,PKC

>  <Form> (595)
free base

>  <CAS> (595)
31750-48-8

>  <URL> (595)
http://www.selleckchem.com/products/n-desmethyltamoxifen.html

$$$$

csChFnd80/08072617182D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.2745    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.3997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    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
    1.2125    4.1999    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
    1.2125    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
  4 10  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 11 12  1  0  0  0  0
  5 11  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 19 20  1  0  0  0  0
  3 19  2  0  0  0  0
 27 28  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
>  <Mol_ID> (596)
597

>  <Formula> (596)
C22H19F2NO3

>  <MolWeight> (596)
383.3879664

>  <Cat> (596)
E0793

>  <Name> (596)
G5-7

>  <Target> (596)
JAK

>  <Form> (596)
free base

>  <CAS> (596)
939681-36-4

>  <URL> (596)
http://www.selleckchem.com/products/g5-7.html

$$$$

csChFnd80/08072617182D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2745    0.0000    0.0000 N   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
    6.0621    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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
    2.4249    2.7999    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.7000    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
    9.6993    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    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
  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
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
  4  5  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
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (597)
598

>  <Formula> (597)
C13H8Cl4N2O

>  <MolWeight> (597)
350.02742

>  <Cat> (597)
E0795

>  <Name> (597)
COH-SR4

>  <Target> (597)
AMPK,mTOR

>  <Form> (597)
free base

>  <CAS> (597)
73439-19-7

>  <URL> (597)
http://www.selleckchem.com/products/coh-sr4.html

$$$$

csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3071    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3071    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5195    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    2.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7320    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7320    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9443    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1567    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1567    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9443    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5195    6.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 20  1  0  0  0  0
 10 16  1  0  0  0  0
  5 13  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
 25 30  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <Mol_ID> (598)
599

>  <Formula> (598)
C24H29N5O

>  <MolWeight> (598)
403.51996

>  <Cat> (598)
E0812

>  <Name> (598)
CXD101

>  <Synonyms> (598)
HDAC-IN-4

>  <Target> (598)
HDAC

>  <Form> (598)
free base

>  <CAS> (598)
934828-12-3

>  <URL> (598)
http://www.selleckchem.com/products/cxd101.html

$$$$

csChFnd80/08072617182D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.9000    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    8.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1976    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2927    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2903    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4927    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7927    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3927    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2100    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  2  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 14  1  0  0  0  0
M  END
>  <Mol_ID> (599)
600

>  <Formula> (599)
C24H21N5O4

>  <MolWeight> (599)
443.45464

>  <Cat> (599)
E1059

>  <Name> (599)
UNC6934

>  <Target> (599)
NSD

>  <Form> (599)
free base

>  <CAS> (599)
2561494-77-5

>  <URL> (599)
http://www.selleckchem.com/products/unc6934.html

$$$$

csChFnd80/08072617182D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.2158    4.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    4.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046    4.2279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5131    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    7.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0883    2.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046    7.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3731    6.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3731    4.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    7.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2926    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    6.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    8.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    7.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    9.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012    0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 20  2  0  0  0  0
  6 18  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 26  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (600)
601

>  <Formula> (600)
C22H21N3O3

>  <MolWeight> (600)
375.42044

>  <Cat> (600)
E1095

>  <Name> (600)
ODM-207

>  <Target> (600)
Epigenetic Reader Domain

>  <Form> (600)
free base

>  <CAS> (600)
1801503-93-4

>  <URL> (600)
http://www.selleckchem.com/products/odm-207.html

$$$$

csChFnd80/08072617182D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1001    0.0000 N   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
    4.8499    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9000    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
    9.6997    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.6998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    2.7999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 15 19  1  0  0  0  0
 16 23  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (601)
602

>  <Formula> (601)
C16H13ClF3NO2

>  <MolWeight> (601)
343.7281296

>  <Cat> (601)
E1107

>  <Name> (601)
CTB

>  <Target> (601)
Histone Acetyltransferase

>  <Form> (601)
free base

>  <CAS> (601)
451491-47-7

>  <URL> (601)
http://www.selleckchem.com/products/ctb.html

$$$$

csChFnd80/08072617182D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898    4.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    5.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8856    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1014    6.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9550    7.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5856    7.7349    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (602)
603

>  <Formula> (602)
C16H16N6

>  <MolWeight> (602)
292.33844

>  <Cat> (602)
E1132

>  <Name> (602)
CHR-6494

>  <Target> (602)
Haspin Kinase

>  <Form> (602)
free base

>  <CAS> (602)
1333377-65-3

>  <URL> (602)
http://www.selleckchem.com/products/chr-6494.html

$$$$

csChFnd80/08072617182D

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.4578    3.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7123    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3813    0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    5.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4195    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2044    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9890    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7738    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  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  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> (603)
604

>  <Formula> (603)
C15H12ClN3O

>  <MolWeight> (603)
285.72828

>  <Cat> (603)
E1150

>  <Name> (603)
SIRT7 inhibitor 97491

>  <Target> (603)
Sirtuin

>  <Form> (603)
free base

>  <CAS> (603)
1807758-81-1

>  <URL> (603)
http://www.selleckchem.com/products/sirt7-inhibitor-97491.html

$$$$

csChFnd80/08072617182D

 38 41  0  0  0  0  0  0  0  0999 V2000
   11.0624    2.4170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8501    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376    2.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8501    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252    1.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127    2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8501    4.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127    3.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8501    5.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3377    7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7681    5.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.3923    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0000    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    2.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8829    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4524    2.6712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7058    0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8446    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0982    0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6675    1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4906    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5538    2.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7906    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2749    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4212    0.3246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4141    4.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5912    5.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8064    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1606    6.5081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3759    5.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5530    6.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    2.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    1.2460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
 31 11  1  6  0  0  0
 32 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  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 27  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
 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 38  1  0  0  0  0
M  END
>  <Mol_ID> (604)
605

>  <Formula> (604)
C24H30N6O6S2

>  <MolWeight> (604)
562.6616

>  <Cat> (604)
E1178

>  <Name> (604)
FHD-286

>  <Target> (604)
ATPase

>  <Form> (604)
free base

>  <CAS> (604)
2671128-05-3

>  <URL> (604)
http://www.selleckchem.com/products/fhd-286.html

$$$$

csChFnd80/08072617182D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.6999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2999    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
   10.9118    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5999    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
    4.8497    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2999    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
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.5999    0.0000 C   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
    6.0621    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
    8.4870    5.5999    0.0000 N   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
    8.4870    4.2000    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
    9.6993    3.5000    0.0000 C   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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.1000    0.0000 C   0  0  0  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
   13.3367    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  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
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (605)
606

>  <Formula> (605)
C21H22F2N6O2

>  <MolWeight> (605)
428.4351864

>  <Cat> (605)
E2147

>  <Name> (605)
AZD-9574

>  <Synonyms> (605)
N/A

>  <Target> (605)
PARP

>  <Form> (605)
free base

>  <CAS> (605)
2756333-39-6

>  <URL> (605)
http://www.selleckchem.com/products/azd-9574.html

$$$$

csChFnd80/08072617182D

 28 29  0  0  0  0  0  0  0  0999 V2000
   14.3003    3.9526    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
   10.9118    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.1999    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
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1999    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
    7.2745    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9999    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
    8.4870    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  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> (606)
607

>  <Formula> (606)
C25H28ClNO

>  <MolWeight> (606)
393.94892

>  <Cat> (606)
E2368

>  <Name> (606)
N-Desmethyltamoxifen hydrochloride

>  <Synonyms> (606)
N-Desmethyl tamoxifen HCl

>  <Target> (606)
PKC

>  <Form> (606)
hydrochloride

>  <CAS> (606)
15917-65-4

>  <URL> (606)
http://www.selleckchem.com/products/n-desmethyltamoxifen-hydrochloride.html

$$$$

csChFnd80/08072617182D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6863    4.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    5.5657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    4.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    6.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    5.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    5.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    7.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    8.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    9.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848    4.2868    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
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (607)
608

>  <Formula> (607)
C12H14Cl2N2O2S

>  <MolWeight> (607)
321.22276

>  <Cat> (607)
E2506

>  <Name> (607)
A-3 hydrochloride

>  <Target> (607)
Casein Kinase,MLCK,PKA,PKC

>  <Form> (607)
hydrochloride

>  <CAS> (607)
78957-85-4

>  <URL> (607)
http://www.selleckchem.com/products/a-3-hydrochloride.html

$$$$

csChFnd80/08072617182D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    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
   10.9115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    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 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
  1  4  2  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 10 12  1  0  0  0  0
  7 14  1  0  0  0  0
  3  6  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
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (608)
609

>  <Formula> (608)
C16H13FO4

>  <MolWeight> (608)
288.2704232

>  <Cat> (608)
E2510

>  <Name> (608)
WAY-301398

>  <Synonyms> (608)
6-methoxynaphthalene

>  <Target> (608)
PKC

>  <Form> (608)
free base

>  <CAS> (608)
312607-68-4

>  <URL> (608)
http://www.selleckchem.com/products/way-301398.html

$$$$

csChFnd80/08072617182D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2123    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 N   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
    9.6991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7611    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1859    2.7999    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12 13  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
 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
 21 25  1  0  0  0  0
 18 19  1  0  0  0  0
 12 18  1  0  0  0  0
  8 14  1  0  0  0  0
  5  6  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (609)
610

>  <Formula> (609)
C18H18ClN5O

>  <MolWeight> (609)
355.82142

>  <Cat> (609)
E2642

>  <Name> (609)
CGP60474

>  <Target> (609)
CDK

>  <Form> (609)
free base

>  <CAS> (609)
164658-13-3

>  <URL> (609)
http://www.selleckchem.com/products/cgp60474.html

$$$$

csChFnd80/08072617182D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 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
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   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
    4.8498    6.3000    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  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  2  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 11 14  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (610)
611

>  <Formula> (610)
C13H15N3O2S

>  <MolWeight> (610)
277.3421

>  <Cat> (610)
E2646

>  <Name> (610)
HA-100

>  <Target> (610)
PKG

>  <Form> (610)
free base

>  <CAS> (610)
84468-24-6

>  <URL> (610)
http://www.selleckchem.com/products/ha-100-free-base.html

$$$$

csChFnd80/08072617182D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  1  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
    3.6372    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2744    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4868    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    2.8001    0.0000 C   0  0  2  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
    4.8496    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  6  0  0  0
  9 10  1  0  0  0  0
  2  9  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 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  6  0  0  0
 17 20  1  6  0  0  0
 15 21  1  6  0  0  0
 16 22  1  1  0  0  0
 11 14  1  0  0  0  0
  6 11  1  6  0  0  0
  5 23  1  1  0  0  0
M  END
>  <Mol_ID> (611)
612

>  <Formula> (611)
C12H24N2O9

>  <MolWeight> (611)
340.32696

>  <Cat> (611)
E2661

>  <Name> (611)
Chitosan oligosaccharide

>  <Synonyms> (611)
COS

>  <Target> (611)
AMPK,NF-¦ÊB,p38 MAPK

>  <Form> (611)
free base

>  <CAS> (611)
148411-57-8

>  <URL> (611)
http://www.selleckchem.com/products/chitosan-oligosaccharide.html

$$$$

csChFnd80/08072617182D

 61 61  0  0  0  0  0  0  0  0999 V2000
    2.8505   11.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3374    1.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   13.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   13.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   15.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   13.8569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2622   11.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   15.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   14.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   13.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2347   16.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   14.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230   16.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020   15.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0883   17.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9251   16.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5135   15.7562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998   17.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462   16.5791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0578   16.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210   18.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6325   18.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968   12.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0715   14.6173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4830   14.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3505   14.0479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3641   11.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367   16.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895    9.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7757   12.0861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2010   10.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9220   10.6939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5105   10.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3335   10.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1873   12.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6125   10.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9495    6.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9358    8.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5242    8.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8032    7.6557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8614    5.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3778    9.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990   10.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9525   11.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737   12.1487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7377    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2565    5.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    4.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0169    4.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5185    5.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4306    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1236    1.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9486    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3907    3.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    3.3409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1037    2.3621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4467    4.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7623    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1137    1.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 54  1  0  0  0  0
 47 55  1  0  0  0  0
 38 48  1  0  0  0  0
 30 39  1  0  0  0  0
 24 31  1  0  0  0  0
 17 25  1  0  0  0  0
 12 18  1  0  0  0  0
  3 13  1  0  0  0  0
  1  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  4  1  1  0  0  0
  6  3  1  0  0  0  0
  3  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 15 14  1  1  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 12 16  2  0  0  0  0
 20 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 18  1  1  0  0  0
 20 17  1  0  0  0  0
 17 21  2  0  0  0  0
 27 26  1  0  0  0  0
 26 29  1  0  0  0  0
 27 25  1  1  0  0  0
 27 24  1  0  0  0  0
 24 28  2  0  0  0  0
 33 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 31  1  1  0  0  0
 33 30  1  0  0  0  0
 30 34  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 41 40  1  0  0  0  0
 40 43  1  0  0  0  0
 41 39  1  6  0  0  0
 41 38  1  0  0  0  0
 38 42  2  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
 47 53  2  0  0  0  0
 49 47  1  1  0  0  0
 48 52  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
 56 57  1  0  0  0  0
 56 59  1  1  0  0  0
 56 60  1  0  0  0  0
 57 55  1  0  0  0  0
 57 54  1  0  0  0  0
 57 61  1  1  0  0  0
 54 58  2  0  0  0  0
M  END
>  <Mol_ID> (612)
613

>  <Formula> (612)
C37H65N9O13

>  <MolWeight> (612)
843.9645

>  <Cat> (612)
P1160

>  <Name> (612)
Epsilon-V1-2

>  <Synonyms> (612)
¦Å-V1-2

>  <Target> (612)
PKC

>  <Form> (612)
free base

>  <CAS> (612)
182683-50-7

>  <URL> (612)
http://www.selleckchem.com/products/epsilon-v1-2.html

$$$$

csChFnd80/08072617182D

 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
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    5.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    6.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542    7.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    7.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688    9.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211    9.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211   11.1063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1335   11.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3460   11.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5584   11.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5584   13.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3460   13.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1335   13.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1335    9.0063    0.0000 O   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
   13.7708   13.9063    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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  8 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  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
 15 23  2  0  0  0  0
  1 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (613)
614

>  <Formula> (613)
C20H25N3O2

>  <MolWeight> (613)
339.4314

>  <Cat> (613)
S6738

>  <Name> (613)
TC-H 106

>  <Synonyms> (613)
Pimelic Diphenylamide 106

>  <Target> (613)
HDAC

>  <Form> (613)
free base

>  <CAS> (613)
937039-45-7

>  <URL> (613)
http://www.selleckchem.com/products/tc-h106.html

$$$$

csChFnd80/08072617182D

 29 33  0  0  0  0  0  0  0  0999 V2000
    2.2157    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.4000    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
    4.6406    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.4000    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
    7.0655    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6406    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   11.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.3612    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
 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
 12 14  1  1  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
  3 21  2  0  0  0  0
  8 22  1  0  0  0  0
 13 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 23  1  0  0  0  0
 13 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (614)
615

>  <Formula> (614)
C19H14F2N6O

>  <MolWeight> (614)
380.3508664

>  <Cat> (614)
S7048

>  <Name> (614)
Talazoparib (BMN 673)

>  <Synonyms> (614)
LT-673

>  <Target> (614)
PARP

>  <Form> (614)
free base

>  <CAS> (614)
1207456-01-6

>  <URL> (614)
http://www.selleckchem.com/products/bmn-673.html

$$$$

csChFnd80/08072617182D

 41 46  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.6345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    5.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4941    4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4941    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4840    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8840    3.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    7.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5840    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9840    2.3422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9840    4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5840    4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5941    5.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2214    1.9879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0024    3.3706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6196    3.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6116    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2113    0.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2148    4.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5671    3.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3296    4.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4485    5.9704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1415    5.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2027    2.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6008    2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3633    3.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7277    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0900    6.1615    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  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
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 16  1  0  0  0  0
 22 21  1  1  0  0  0
 24 25  1  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 22  1  0  0  0  0
 26 30  1  6  0  0  0
 27 31  1  6  0  0  0
 28 32  1  1  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 32  1  0  0  0  0
 33 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
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (615)
616

>  <Formula> (615)
C30H42N8O3

>  <MolWeight> (615)
562.70628

>  <Cat> (615)
S7062

>  <Name> (615)
Pinometostat (EPZ5676)

>  <Synonyms> (615)
N/A

>  <Target> (615)
DOT1,Histone Methyltransferase

>  <Form> (615)
free base

>  <CAS> (615)
1380288-87-8

>  <URL> (615)
http://www.selleckchem.com/products/epz-5676.html

$$$$

csChFnd80/08072617182D

 65 72  0  0  0  0  0  0  0  0999 V2000
   22.3662   22.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3562   21.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7084   22.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0708   23.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0808   24.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7285   24.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1541   26.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8471   26.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9661   25.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4848   27.8892    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   23.4747   28.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1124   30.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7601   30.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7701   29.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1325   28.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3983   31.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2465   28.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9509   26.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1583   25.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0015   22.2851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6392   20.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2869   20.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9245   19.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722   18.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2099   17.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8576   17.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4952   15.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1430   15.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7806   14.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4283   13.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0660   12.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7137   11.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3513   10.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990   10.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6367    8.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6266    7.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9789    8.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3413    9.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    6.7280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7142    6.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518    4.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    7.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749    5.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749    5.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    4.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    2.2738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749    2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    4.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    2.1717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    5.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    6.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749    7.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    8.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    8.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749    7.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    6.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   10.1658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    0.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519    1.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    4.3261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  2  0  0  0  0
 11 17  2  0  0  0  0
  7 18  2  0  0  0  0
  9 19  2  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  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
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  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
 48 47  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 44 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 54  1  0  0  0  0
 57 60  1  0  0  0  0
 47 61  1  0  0  0  0
 61 62  2  0  0  0  0
 63 48  2  0  0  0  0
 61 64  1  0  0  0  0
 62 63  1  0  0  0  0
 46 47  1  0  0  0  0
 43 65  1  0  0  0  0
 65 48  1  0  0  0  0
 65 41  1  1  0  0  0
M  END
>  <Mol_ID> (616)
617

>  <Formula> (616)
C46H47ClN8O9S

>  <MolWeight> (616)
923.43158

>  <Cat> (616)
S8297

>  <Name> (616)
ARV-825

>  <Synonyms> (616)
N/A

>  <Target> (616)
Epigenetic Reader Domain,PROTAC

>  <Form> (616)
free base

>  <CAS> (616)
1818885-28-7

>  <URL> (616)
http://www.selleckchem.com/products/arv-825.html

$$$$

csChFnd80/08072617182D

 49 54  0  0  0  0  0  0  0  0999 V2000
    1.2106    3.6452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    1.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.2452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    3.6452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4230    4.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    4.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9676    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3099    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6622    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0346    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3768    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3668    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7191    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0814    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0915    3.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7392    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4337    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4236    2.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7759    2.5364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1383    3.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1483    4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7960    4.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9501    1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0381    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5364    3.9620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3124    0.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6647    0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753   12.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753   11.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6877   10.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9001   11.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9001   12.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6877   13.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1126   10.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3250   11.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3250   12.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1126   13.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6773   13.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1230   11.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9105   11.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1230    9.6933    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
  5  8  1  1  0  0  0
  6  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 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 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 28  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  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
 37 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
>  <Mol_ID> (617)
618

>  <Formula> (617)
C36H41N7O6

>  <MolWeight> (617)
667.75404

>  <Cat> (617)
S8344

>  <Name> (617)
AZD-5153 6-hydroxy-2-naphthoic acid

>  <Synonyms> (617)
AZD-5153 HNT salt

>  <Target> (617)
Epigenetic Reader Domain,NSD

>  <Form> (617)
free base

>  <CAS> (617)
1869912-40-2

>  <URL> (617)
http://www.selleckchem.com/products/azd5153-6-hydroxy-2-naphthoic-acid.html

$$$$

csChFnd80/08072617182D

 28 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746    8.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   12.6000    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
    4.9620    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7791    1.4000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746    6.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  2  0  0  0  0
  7 23  2  0  0  0  0
  8 24  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  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 24  2  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (618)
619

>  <Formula> (618)
C20H17FN6O

>  <MolWeight> (618)
376.3869832

>  <Cat> (618)
S8983

>  <Name> (618)
MAK683

>  <Synonyms> (618)
EED inhibitor-1

>  <Target> (618)
Histone Methyltransferase

>  <Form> (618)
free base

>  <CAS> (618)
1951408-58-4

>  <URL> (618)
http://www.selleckchem.com/products/mak683.html

$$$$

csChFnd80/08072617182D

 60 66  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    9.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   10.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   11.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   10.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    9.6444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422    9.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422    8.4319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422    8.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422    9.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   10.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422   10.8568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1749   12.1883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0422   13.0112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9096   12.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8374    9.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5374    8.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    8.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6374    9.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374   10.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5374   10.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0325    9.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7301   10.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7301    8.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1252    8.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8228    7.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2179    7.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9155    6.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2179    4.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3106    6.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0082    4.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.4034    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3106    3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9155    3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6216    3.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0684    2.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1009    3.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1009    6.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5315    2.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5719    1.3875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7843    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4933    3.4569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4268    4.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7914    4.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0657    5.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7780    5.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1256    4.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1155    5.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4678    5.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8301    4.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8402    3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4879    3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1778    3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6795    2.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0775    2.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4399    3.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2658    4.6243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.9196    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4261    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  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  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  1  0  0  0  0
 13  8  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 13  1  0  0  0  0
 11 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
 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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  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 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 48  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 54  1  0  0  0  0
 55 59  1  0  0  0  0
 32 34  1  6  0  0  0
 41 60  1  1  0  0  0
M  END
>  <Mol_ID> (619)
620

>  <Formula> (619)
C43H48N10O6S

>  <MolWeight> (619)
832.96962

>  <Cat> (619)
S9659

>  <Name> (619)
UNC6852

>  <Synonyms> (619)
N/A

>  <Target> (619)
Epigenetic Reader Domain,Histone Methyltransferase,PROTAC

>  <Form> (619)
free base

>  <CAS> (619)
2688842-08-0

>  <URL> (619)
http://www.selleckchem.com/products/unc6852.html

$$$$

csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9002    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    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7002    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
   10.9119    2.8002    0.0000 O   0  0  0  0  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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  2  0  0  0  0
  3 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (620)
621

>  <Formula> (620)
C15H10O8

>  <MolWeight> (620)
318.2351

>  <Cat> (620)
E0675

>  <Name> (620)
Quercetagetin

>  <Synonyms> (620)
6-Hydroxyquercetin

>  <Target> (620)
Pim

>  <Form> (620)
free base

>  <CAS> (620)
90-18-6

>  <URL> (620)
http://www.selleckchem.com/products/quercetagetin.html

$$$$

csChFnd80/08072617182D

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.5370    6.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1064    4.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    8.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    7.6757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    9.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    8.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    8.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    9.1166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7473    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.8104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5370    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6412    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1064    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079    5.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1446    6.2502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9289    5.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4446    7.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    7.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753    3.8784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 24  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  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  2  0  0  0  0
 23 12  1  1  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
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (621)
622

>  <Formula> (621)
C17H19F3N6O

>  <MolWeight> (621)
380.3675696

>  <Cat> (621)
S8162

>  <Name> (621)
Upadacitinib (ABT-494)

>  <Synonyms> (621)
N/A

>  <Target> (621)
JAK

>  <Form> (621)
free base

>  <CAS> (621)
1310726-60-3

>  <URL> (621)
http://www.selleckchem.com/products/upadacitinib.html

$$$$

csChFnd80/08072617182D

 34 37  0  0  0  0  0  0  0  0999 V2000
    5.0373   10.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895   14.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    7.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    3.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   12.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   12.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   13.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   13.8668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0994    6.8125    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.8871    7.5125    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   11.0994    5.4125    0.0000 H   1  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
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  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  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 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
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  ISO  1  32   2
M  ISO  1  33   2
M  ISO  1  34   2
M  END
>  <Mol_ID> (622)
623

>  <Formula> (622)
C20H19D3N8O3

>  <MolWeight> (622)
425.458965334

>  <Cat> (622)
S8879

>  <Name> (622)
Deucravacitinib (BMS-986165)

>  <Synonyms> (622)
N/A

>  <Target> (622)
IFN,Interleukins,JAK

>  <Form> (622)
free base

>  <CAS> (622)
1609392-27-9

>  <URL> (622)
http://www.selleckchem.com/products/bms-986165.html

$$$$

csChFnd80/08072617182D

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7396    3.8634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9065    3.0899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1598    3.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2462    5.1112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0792    5.8846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8259    5.2607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5744    8.4236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8010    7.2567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7036    9.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3920    9.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3920    7.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0773   10.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2459    9.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4259    5.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8668    6.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9166    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2689    0.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7042    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1190    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2744    9.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1533    6.8943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4586    4.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5121    3.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4713    2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1190    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7441    6.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9346    7.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9690    8.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2869    7.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2769    6.9052    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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  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 24  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 22 30  1  1  0  0  0
 21 31  1  1  0  0  0
 18 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 19  1  0  0  0  0
 23 37  1  6  0  0  0
 24 38  1  1  0  0  0
 20 39  1  6  0  0  0
 19 40  1  1  0  0  0
 36 41  1  1  0  0  0
 36 42  1  6  0  0  0
 20 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 23  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (623)
624

>  <Formula> (623)
C36H56O8

>  <MolWeight> (623)
616.82504

>  <Cat> (623)
S7791

>  <Name> (623)
Phorbol 12-myristate 13-acetate (PMA)

>  <Synonyms> (623)
12-O-Tetradecanoylphorbol-13-acetate,TPA, Phorbol myristate acetate

>  <Target> (623)
PKC,S1P Receptor

>  <Form> (623)
Free base

>  <CAS> (623)
16561-29-8

>  <URL> (623)
http://www.selleckchem.com/products/phorbol-12-myristate-13-acetate.html

$$$$

csChFnd80/08072617182D

 44 52  0  0  0  0  0  0  0  0999 V2000
    0.4749   10.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    9.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    8.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    9.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   10.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   11.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   11.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246   10.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   12.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371   11.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246    9.0943    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1122    8.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122    6.9942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5371    6.9942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5371    8.3942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3246    7.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    5.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2431    5.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    5.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5083    3.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6547    4.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5220    5.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    7.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894    7.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    9.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8793    9.0219    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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  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
 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
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
 26 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 27  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 20  1  0  0  0  0
 37 40  2  0  0  0  0
 13 41  1  6  0  0  0
 14 42  1  6  0  0  0
 15 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (624)
625

>  <Formula> (624)
C35H30N4O4

>  <MolWeight> (624)
570.6371

>  <Cat> (624)
S8064

>  <Name> (624)
Midostaurin (PKC412)

>  <Synonyms> (624)
CGP 41251

>  <Target> (624)
PKC

>  <Form> (624)
Free base

>  <CAS> (624)
120685-11-2

>  <URL> (624)
http://www.selleckchem.com/products/midostaurin-pkc412.html

$$$$

csChFnd80/08072617182D

 68 74  0  0  0  0  0  0  0  0999 V2000
    1.2118    5.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    3.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    3.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    5.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2140    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    6.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053    5.2247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3431    5.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8546    6.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546    8.1530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702    8.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    9.6319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    9.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    8.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   10.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515    7.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240    7.2316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703    8.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0913    9.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5555    4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7679    5.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    4.9373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1928    5.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4053    4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6177    5.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8301    4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0426    5.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2550    4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4674    5.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6799    4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8004   10.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8923    5.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1047    4.9373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8923    7.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6596    5.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8721    4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0845    5.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8721    3.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6596    7.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4472    7.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0119    7.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6596    8.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3635    5.0679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.3002    6.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6002    7.3207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.2308    7.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9626    8.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0635    3.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0735    2.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4158    3.4931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4057    4.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.6181    3.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0434    5.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8058    6.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6181    2.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8306    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0430    2.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0430    3.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8306    4.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2549    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4012    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.7706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4706    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.5338    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8247    3.6215    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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 17 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 12  1  0  0  0  0
 10 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  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
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 22 34  1  0  0  0  0
 33 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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 38 42  1  1  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 40 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 40  1  0  0  0  0
 48 50  1  6  0  0  0
 46 51  1  1  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  1  0  0  0
 24 57  2  0  0  0  0
 55 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 55  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 63  2  0  0  0  0
 67 68  1  0  0  0  0
M  END
>  <Mol_ID> (625)
626

>  <Formula> (625)
C49H60ClN9O7S2

>  <MolWeight> (625)
986.6398

>  <Cat> (625)
S8532

>  <Name> (625)
ARV-771

>  <Synonyms> (625)
N/A

>  <Target> (625)
PROTAC

>  <Form> (625)
Free base

>  <CAS> (625)
1949837-12-0

>  <URL> (625)
http://www.selleckchem.com/products/arv-771.html

$$$$

csChFnd80/08072617182D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    5.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    6.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    8.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    7.7453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    9.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    6.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963   10.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    9.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    4.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9427    2.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    3.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1961    5.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5101    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6901    0.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4670    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6823    1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7205    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 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
M  END
>  <Mol_ID> (626)
628

>  <Formula> (626)
C21H18ClFN4O4

>  <MolWeight> (626)
444.8434232

>  <Cat> (626)
S0437

>  <Name> (626)
SAR-20347

>  <Synonyms> (626)
N/A

>  <Target> (626)
IFN,Interleukins,JAK

>  <Form> (626)
Free base

>  <CAS> (626)
1450881-55-6

>  <URL> (626)
http://www.selleckchem.com/products/sar-20347.html

$$$$

csChFnd80/08072617182D

 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> (627)
629

>  <Formula> (627)
C41H43N3O7S

>  <MolWeight> (627)
721.86102

>  <Cat> (627)
S2239

>  <Name> (627)
Tubacin

>  <Synonyms> (627)
N/A

>  <Target> (627)
Antiviral,DNA/RNA Synthesis,HDAC

>  <Form> (627)
Free base

>  <CAS> (627)
537049-40-4

>  <URL> (627)
http://www.selleckchem.com/products/Tubacin.html

$$$$

csChFnd80/08072617182D

 41 42  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    2.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2920    3.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    6.6344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722    7.6244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   10.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5543    9.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    9.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543   11.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   11.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9066    9.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8966    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2966    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5090    9.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2865    7.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5915    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9438    5.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    3.8609    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  1  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  0  0  0  0
  6 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
 25 18  1  0  0  0  0
 24 26  2  0  0  0  0
 23 27  1  6  0  0  0
  1 28  2  0  0  0  0
  3 29  1  6  0  0  0
 15 30  1  0  0  0  0
 19 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 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
 36 38  1  0  0  0  0
 10  9  1  0  0  0  0
 39 40  2  0  0  0  0
 35 39  1  0  0  0  0
 39 10  1  0  0  0  0
  3 41  1  0  0  0  0
 41  7  1  0  0  0  0
M  END
>  <Mol_ID> (628)
630

>  <Formula> (628)
C24H36N4O6S2

>  <MolWeight> (628)
540.69584

>  <Cat> (628)
S3020

>  <Name> (628)
Romidepsin

>  <Synonyms> (628)
FK228, Depsipeptide, FR 901228, NSC 630176,

>  <Target> (628)
Apoptosis related,HDAC

>  <Form> (628)
Free base

>  <CAS> (628)
128517-07-7

>  <URL> (628)
http://www.selleckchem.com/products/Romidepsin-FK228.html

$$$$

csChFnd80/08072617182D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027    5.1367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    6.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    8.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332    8.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6332    7.6282    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  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  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  8  2  0  0  0  0
 14  9  2  0  0  0  0
  1 18  2  0  0  0  0
 15 19  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
 11 20  1  0  0  0  0
M  END
>  <Mol_ID> (629)
631

>  <Formula> (629)
C18H16FN3O

>  <MolWeight> (629)
309.3375432

>  <Cat> (629)
S6789

>  <Name> (629)
JAK Inhibitor I (Pyridone 6)

>  <Synonyms> (629)
CMP 6, Compound 6

>  <Target> (629)
JAK

>  <Form> (629)
Free base

>  <CAS> (629)
457081-03-7

>  <URL> (629)
http://www.selleckchem.com/products/jak-inhibitor-i.html

$$$$

csChFnd80/08072617182D

 10 11  0  0  0  0  0  0  0  0999 V2000
    6.4315    2.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    0.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    3.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3908    1.3963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8303    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6137    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7219    3.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1  9  1  0  0  0  0
  6  2  1  6  0  0  0
  2 10  1  0  0  0  0
  7  3  1  1  0  0  0
  8  4  1  6  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
M  END
>  <Mol_ID> (630)
632

>  <Formula> (630)
C6H10O4

>  <MolWeight> (630)
146.1412

>  <Cat> (630)
S6984

>  <Name> (630)
Dianhydrogalactitol (VAL-083)

>  <Synonyms> (630)
Dianhydrodulcitol, Dulcitol Diepoxide

>  <Target> (630)
DNA alkylator

>  <Form> (630)
Free base

>  <CAS> (630)
23261-20-3

>  <URL> (630)
http://www.selleckchem.com/products/dianhydrogalactitol-val-083.html

$$$$

csChFnd80/08072617182D

 39 43  0  0  0  0  0  0  0  0999 V2000
    4.0522   14.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   13.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646   12.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770   13.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770   14.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646   15.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.7545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2249    9.7545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2381   10.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    8.7646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2349    8.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    2.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4853    2.3899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4985    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4953    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439   12.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646   16.7059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    7.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    5.9646    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7900    5.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    4.7522    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    5.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7917    6.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7917    4.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    4.2712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2166    4.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2166    6.3712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    6.8038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6374    5.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    4.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    8.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4248    4.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    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
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  1  0  0  0
  6 18  1  0  0  0  0
  7 19  1  1  0  0  0
 19 20  1  0  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 12  1  1  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  1  0  0  0  0
 33 28  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 29  1  0  0  0  0
 33 37  2  0  0  0  0
 31 38  1  0  0  0  0
 36 13  1  1  0  0  0
 15 39  1  1  0  0  0
 23 24  1  0  0  0  0
M  CFW  17 BOND_GSTEREO 5
M  CFW  19 BOND_GSTEREO 5
M  CFW  21 BOND_GSTEREO 5
M  CFW  27 BOND_GSTEREO 5
M  CFW  40 BOND_GSTEREO 5
M  CFW  41 BOND_GSTEREO 5
M  END
>  <Mol_ID> (631)
633

>  <Formula> (631)
C18H23N9NaO10P

>  <MolWeight> (631)
579.393051

>  <Cat> (631)
S7013

>  <Name> (631)
Guadecitabine (SGI-110)

>  <Synonyms> (631)
S-110

>  <Target> (631)
Others

>  <Form> (631)
Free base

>  <CAS> (631)
929904-85-8

>  <URL> (631)
http://www.selleckchem.com/products/sgi-110.html

$$$$

csChFnd80/08072617182D

 39 42  0  0  0  0  0  0  0  0999 V2000
   18.1863    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.8000    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
   12.1242    2.8000    0.0000 N   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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7000    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
    7.2746    2.8000    0.0000 N   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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0360    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    0.0000    0.0000 O   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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.6111    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8236    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6111    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8236    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0360    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6111    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0360    0.7000    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
   10.9118    4.8999    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
   10.9118    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  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
 13 34  1  0  0  0  0
 14 22  1  0  0  0  0
 15 27  2  0  0  0  0
 16 37  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  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
 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
M  END
>  <Mol_ID> (632)
634

>  <Formula> (632)
C29H38Cl2N4O4

>  <MolWeight> (632)
577.54242

>  <Cat> (632)
S7042

>  <Name> (632)
AZ505

>  <Target> (632)
SMYD

>  <Form> (632)
Free base

>  <CAS> (632)
1035227-43-0

>  <URL> (632)
http://www.selleckchem.com/products/az505.html

$$$$

csChFnd80/08072617182D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.0833    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0833    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5082    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5082    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8709    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8709    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8709    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0833    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7922    7.9528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    8.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305    6.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770    9.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    7.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    6.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    7.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.7928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    6.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7822    8.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1345    8.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1244    9.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7621   10.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098   11.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198   10.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9330    3.7834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206    5.8834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8669    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9364    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9996    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3364    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
  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
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  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
 19 15  1  0  0  0  0
 18 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
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 33  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (633)
635

>  <Formula> (633)
C27H33F2N7O2

>  <MolWeight> (633)
525.5934264

>  <Cat> (633)
S8665

>  <Name> (633)
GNE-781

>  <Synonyms> (633)
N/A

>  <Target> (633)
Epigenetic Reader Domain

>  <Form> (633)
Free base

>  <CAS> (633)
1936422-33-1

>  <URL> (633)
http://www.selleckchem.com/products/gne-781.html

$$$$

csChFnd80/08072617182D

 38 41  0  0  0  0  0  0  0  0999 V2000
   13.4472    9.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8095    8.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1618    8.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1518    9.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7894   10.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4371   10.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7794   11.3826    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8196    7.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4673    7.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2772    8.8550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9249    9.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    9.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5625   10.5696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    8.2274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5726    9.5797    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4773    6.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1250    7.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8397    5.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    4.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    4.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7349    3.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160    2.5531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9230    3.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.6061    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9957    6.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0971    2.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  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 22  1  0  0  0  0
 22 28  1  0  0  0  0
 25 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
 33 36  2  0  0  0  0
 22 21  1  6  0  0  0
 20 37  2  0  0  0  0
 23 38  2  0  0  0  0
M  END
>  <Mol_ID> (634)
636

>  <Formula> (634)
C25H24F4N4O5

>  <MolWeight> (634)
536.4754728

>  <Cat> (634)
S8740

>  <Name> (634)
A-485

>  <Synonyms> (634)
N/A

>  <Target> (634)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (634)
Free base

>  <CAS> (634)
1889279-16-6

>  <URL> (634)
http://www.selleckchem.com/products/a-485.html

$$$$

csChFnd80/08072617182D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.7772    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3523    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5748    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    7.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896    7.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896    5.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1896    5.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0125    4.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3440    5.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3440    6.6751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0125    7.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4766    4.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    9.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371   10.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896   10.8249    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
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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  6  0  0  0
 13 17  1  1  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
 20 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  1  0  0  0  0
 29 25  2  0  0  0  0
 27 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  2  0  0  0  0
 15 33  1  6  0  0  0
 23 34  1  0  0  0  0
M  END
>  <Mol_ID> (635)
637

>  <Formula> (635)
C24H26ClF2N5O2

>  <MolWeight> (635)
489.9453464

>  <Cat> (635)
S8782

>  <Name> (635)
LY3295668

>  <Synonyms> (635)
AK-01

>  <Target> (635)
Aurora Kinase

>  <Form> (635)
Free base

>  <CAS> (635)
1919888-06-4

>  <URL> (635)
http://www.selleckchem.com/products/ly3295668.html

$$$$

csChFnd80/08072617182D

 29 27  0  0  0  0  0  0  0  0999 V2000
    8.3175    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    4.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669    5.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146    5.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    2.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    6.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    5.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    6.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    7.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870    8.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    8.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6551    3.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551    3.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7551    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1551    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8551    5.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2551    5.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7551    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    9.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    9.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    4.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  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
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  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
  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (636)
638

>  <Formula> (636)
C20H41Cl3N4O2

>  <MolWeight> (636)
475.92414

>  <Cat> (636)
S8858

>  <Name> (636)
GSK3368715 (EPZ019997) 3HCl

>  <Target> (636)
PRMT

>  <Form> (636)
Trihydrochloride

>  <CAS> (636)
2227587-26-8

>  <URL> (636)
http://www.selleckchem.com/products/gsk3368715.html

$$$$

csChFnd80/08072617182D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 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
    7.2746    5.6000    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
    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 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
   12.2434    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2434    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7019    4.0474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0562    1.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0542    3.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0441    4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6818    6.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3295    6.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3395    5.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6717    7.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3094    8.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0240    6.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  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
   12.4894    4.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  2  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
 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  1  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
 21 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 27 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 16 33  1  0  0  0  0
 19 34  1  0  0  0  0
 23 35  1  1  0  0  0
M  END
>  <Mol_ID> (637)
639

>  <Formula> (637)
C26H34ClN3O4

>  <MolWeight> (637)
488.01886

>  <Cat> (637)
S8926

>  <Name> (637)
Valemetostat (DS-3201)

>  <Synonyms> (637)
DS-3201b

>  <Target> (637)
EZH1/2

>  <Form> (637)
Free base

>  <CAS> (637)
1809336-39-7

>  <URL> (637)
http://www.selleckchem.com/products/valemetostat-ds-3201.html

$$$$

csChFnd80/08072617182D

 44 48  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.4778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805   10.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604   10.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7726    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7726    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9808    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1933    0.7024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4057    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6181    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6181    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4057    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1933    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8264    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0388    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3388    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7388    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2470    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 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
 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 23  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
 29 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
  9 44  2  0  0  0  0
M  END
>  <Mol_ID> (638)
640

>  <Formula> (638)
C32H47FN6O4S

>  <MolWeight> (638)
630.8167832

>  <Cat> (638)
S8934

>  <Name> (638)
VTP50469

>  <Synonyms> (638)
N/A

>  <Target> (638)
Histone Methyltransferase,MLL

>  <Form> (638)
Free base

>  <CAS> (638)
2169916-18-9

>  <URL> (638)
http://www.selleckchem.com/products/vtp50469.html

$$$$

csChFnd80/08072617182D

 92 99  0  0  0  0  0  0  0  0999 V2000
    7.2745    7.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6999    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2497    7.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    7.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    9.7999    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.7249    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    7.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8236    7.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    9.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6733    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8857    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6733    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8857    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7354    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9478    7.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7354    9.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1602    5.5999    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   34.4602    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8602    4.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9478    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9478    3.5000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   38.7976   10.4999    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   39.4975    9.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.0976   11.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0099   11.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0099   12.5999    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   40.0099    5.5999    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   39.3099    4.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.7099    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.2223    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.4348    5.6000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.5999    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
    7.2745    6.2999    0.0000 C   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
    7.2745    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5999    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
    9.6994    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    7.6999    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
   12.1242    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0360    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0360    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0981    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3106    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0981    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5230    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3106    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5230    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1602    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3727    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1602    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5851    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3727    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3727   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5851    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7976    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5851    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7976    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  2  0  0  0  0
  2 59  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 52  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 53  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
 14 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 62  1  0  0  0  0
 20 21  2  0  0  0  0
 20 65  1  0  0  0  0
 22 64  1  0  0  0  0
 23 24  1  0  0  0  0
 23 68  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 71  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 74  1  0  0  0  0
 28 77  1  0  0  0  0
 30 79  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 80  1  0  0  0  0
 32 83  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 87  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 39 89  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
 44 92  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  2  0  0  0  0
 52 56  2  0  0  0  0
 53 57  2  0  0  0  0
 54 58  2  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  2  0  0  0  0
 62 64  2  0  0  0  0
 63 64  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 66 68  1  0  0  0  0
 67 69  2  0  0  0  0
 68 70  2  0  0  0  0
 69 70  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 72 74  1  0  0  0  0
 73 75  2  0  0  0  0
 74 76  2  0  0  0  0
 75 76  1  0  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
 78 80  1  0  0  0  0
 79 81  2  0  0  0  0
 80 82  2  0  0  0  0
 81 82  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  2  0  0  0  0
 84 86  2  0  0  0  0
 84 87  1  0  0  0  0
 85 88  1  0  0  0  0
 86 89  1  0  0  0  0
 86 90  1  0  0  0  0
 87 91  2  0  0  0  0
 88 89  2  0  0  0  0
 90 92  2  0  0  0  0
 91 92  1  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 37 38  1  0  0  0  0
 42 43  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (639)
641

>  <Formula> (639)
C51H34N6Na6O23S6

>  <MolWeight> (639)
1429.17068

>  <Cat> (639)
S8942

>  <Name> (639)
Suramin sodium salt

>  <Synonyms> (639)
Suramin hexasodium salt

>  <Target> (639)
DNA/RNA Synthesis,Sirtuin,Topoisomerase

>  <Form> (639)
Sodium salt

>  <CAS> (639)
129-46-4

>  <URL> (639)
http://www.selleckchem.com/products/suramin-sodium-salt.html

$$$$

csChFnd80/08072617182D

 51 55  0  0  0  0  0  0  0  0999 V2000
    9.8097   13.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097   11.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222   10.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2346   11.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2346   13.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222   13.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973   10.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973    9.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    8.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222    9.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    8.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    7.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973    6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    7.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    6.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1724    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    4.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5973    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973   13.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973   15.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849   11.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2346    8.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    9.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222    6.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    7.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5647    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3523    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5647    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7772    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    3.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.0377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849    3.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849    3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4748    2.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8748    2.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2372    3.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5748    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9748    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6748    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0748    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    2.2651    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  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 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  2  0  0  0  0
 10 22  2  0  0  0  0
 11 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  6  0  0  0
 26 25  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  1  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  6  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  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  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 17 41  1  6  0  0  0
 17 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  2  0  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
 42 51  2  0  0  0  0
M  END
>  <Mol_ID> (640)
642

>  <Formula> (640)
C34H36F3NO13

>  <MolWeight> (640)
723.6437496

>  <Cat> (640)
S9522

>  <Name> (640)
Valrubicin

>  <Synonyms> (640)
AD-32

>  <Target> (640)
PKC

>  <Form> (640)
Free base

>  <CAS> (640)
56124-62-0

>  <URL> (640)
http://www.selleckchem.com/products/valrubicin.html

$$$$

csChFnd80/08072617182D

 35 40  0  0  0  0  0  0  0  0999 V2000
   12.4317    1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    6.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0415    3.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8644    2.5594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8644    4.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1958    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1958    4.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4083    2.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4083    5.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6206    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6206    4.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6415    3.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0623    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0219    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.9920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  5 30  1  0  0  0  0
 31  7  1  6  0  0  0
 34  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (641)
643

>  <Formula> (641)
C27H32N6O2

>  <MolWeight> (641)
472.58198

>  <Cat> (641)
S9644

>  <Name> (641)
BMS-P5

>  <Target> (641)
PAD

>  <Form> (641)
Free base

>  <CAS> (641)
1550371-22-6

>  <URL> (641)
http://www.selleckchem.com/products/bms-p5.html

$$$$

csChFnd80/08072617182D

 37 42  0  0  0  0  0  0  0  0999 V2000
    2.3422    5.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    4.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    6.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    7.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4449    6.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3294    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104    5.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7087    7.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260    7.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    5.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2288    4.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6116    4.7026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8306    6.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5832    6.7210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    5.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    3.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6462    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2835    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4959    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4959    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2835    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3642    8.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    3.2362    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
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  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
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  7 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
 29 30  1  0  0  0  0
 30 24  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
 18 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <Mol_ID> (642)
644

>  <Formula> (642)
C30H33N5O2

>  <MolWeight> (642)
495.61532

>  <Cat> (642)
S9691

>  <Name> (642)
BMS-986158

>  <Synonyms> (642)
N/A

>  <Target> (642)
Epigenetic Reader Domain

>  <Form> (642)
Free base

>  <CAS> (642)
1800340-40-2

>  <URL> (642)
http://www.selleckchem.com/products/bms-986158.html

$$$$

csChFnd80/08072617182D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    3.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    5.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    6.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2519    5.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  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
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (643)
645

>  <Formula> (643)
C14H11NO3

>  <MolWeight> (643)
241.24204

>  <Cat> (643)
S9829

>  <Name> (643)
BVT-948

>  <Synonyms> (643)
N/A

>  <Target> (643)
phosphatase

>  <Form> (643)
Free base

>  <CAS> (643)
39674-97-0

>  <URL> (643)
http://www.selleckchem.com/products/alc-0315-offline.html

$$$$

csChFnd80/08072617182D

 74 82  0  0  0  0  0  0  0  0999 V2000
   39.8147    4.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2473    3.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7514    5.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.6167    2.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0823   10.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5129    9.6200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.2595   12.0315    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.5778    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3655    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5778    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1531    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9406    3.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7282    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5157    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3034    3.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0909    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8785    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6661    3.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4537    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2413    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0288    3.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8164    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6039    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3916    3.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0571   15.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902    4.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9433    7.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6433    6.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5739    7.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7065    5.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0127    6.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4276    5.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.1391    4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4453    4.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.5086    3.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5128    8.9264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.6899   10.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9050    9.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2592   11.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2975    9.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4745   10.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4363   12.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6516   11.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4746   11.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0441   12.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2152    5.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2152    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0027    5.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0027    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7903    5.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7903    3.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2212   13.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8212   13.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6538   14.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3885   14.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5212   15.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9667    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9667    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    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 37  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 54  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 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 60  1  0  0  0  0
 25 58  1  0  0  0  0
 26 66  2  0  0  0  0
 27 67  2  0  0  0  0
 28 70  2  0  0  0  0
 29 74  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 39  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 49  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 41 44  1  0  0  0  0
 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 46  1  0  0  0  0
 45 48  1  0  0  0  0
 47 48  2  0  0  0  0
 48 55  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 54  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 59  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 61 63  2  0  0  0  0
 62 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 64 65  2  0  0  0  0
 65 67  1  0  0  0  0
 66 68  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
 69 71  1  0  0  0  0
 70 72  1  0  0  0  0
 71 73  1  0  0  0  0
 72 74  1  0  0  0  0
 73 74  1  0  0  0  0
M  END
>  <Mol_ID> (644)
646

>  <Formula> (644)
C51H63F2N11O10

>  <MolWeight> (644)
1028.1104264

>  <Cat> (644)
S9889

>  <Name> (644)
dCBP-1

>  <Target> (644)
E3 Ligase

>  <Form> (644)
Free base

>  <CAS> (644)
2484739-25-3

>  <URL> (644)
http://www.selleckchem.com/products/dcbp-1.html

$$$$

csChFnd80/08072617182D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.1573   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0692    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6444    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6444    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8568    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    7.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   10.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8568    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  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 12  1  0  0  0  0
 12 15  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 21  2  0  0  0  0
 16 23  1  0  0  0  0
 17 22  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 20 25  1  0  0  0  0
 20 30  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 29  2  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 33  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (645)
647

>  <Formula> (645)
C28H25F2N3OS

>  <MolWeight> (645)
489.5794064

>  <Cat> (645)
E0082

>  <Name> (645)
R59949

>  <Synonyms> (645)
N/A

>  <Target> (645)
Others

>  <Form> (645)
Free base

>  <CAS> (645)
120166-69-0

>  <URL> (645)
http://www.selleckchem.com/products/r59949.html

$$$$

csChFnd80/08072617182D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1635    1.3514    0.0000 N   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   11.9000    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
    2.4248   12.6000    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
    7.2747    4.2000    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
    7.2747    5.6000    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    4.2000    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
    8.4871    2.1000    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
    6.0621    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
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   14.0000    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
   12.1635    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 29  2  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
  8 21  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 24 28  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (646)
648

>  <Formula> (646)
C25H22N2O2

>  <MolWeight> (646)
382.45438

>  <Cat> (646)
E0132

>  <Name> (646)
NCGC00244536

>  <Synonyms> (646)
N/A

>  <Target> (646)
Histone Demethylase

>  <Form> (646)
Free base

>  <CAS> (646)
2003260-55-5

>  <URL> (646)
http://www.selleckchem.com/products/ncgc00244536.html

$$$$

csChFnd80/08072617182D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.1952    4.1461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065    5.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4839    2.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0652    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0650    6.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253    3.8573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    2.1000    0.0000 C   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
    7.0656    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    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
   11.5651    4.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5000    3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999    5.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    3.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3699    6.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3049    5.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0001    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000    8.1383    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  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  6 21  1  0  0  0  0
  6 30  1  0  0  0  0
  7 22  1  0  0  0  0
  7 31  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 11 29  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 16 19  2  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 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (647)
649

>  <Formula> (647)
C20H20N4O6S

>  <MolWeight> (647)
444.461

>  <Cat> (647)
E0146

>  <Name> (647)
PF-9363 (CTx-648)

>  <Synonyms> (647)
N/A

>  <Target> (647)
Histone Acetyltransferase

>  <Form> (647)
Free base

>  <CAS> (647)
2569009-58-9

>  <URL> (647)
http://www.selleckchem.com/products/pf-9363-ctx-648.html

$$$$

csChFnd80/08072617182D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4999    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7998    6.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4998    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3999    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3999    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    7.2746    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
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1999    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5999    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4999    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2999    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2999    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1999    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6998    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5999    8.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6998    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3998    6.0621    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 10  1  0  0  0  0
  2 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 31  2  0  0  0  0
 30 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (648)
650

>  <Formula> (648)
C27H21N3O3

>  <MolWeight> (648)
435.47394

>  <Cat> (648)
E0616

>  <Name> (648)
Chiauranib

>  <Synonyms> (648)
CS2164

>  <Target> (648)
Aurora Kinase,c-Kit,CSF-1R,PDGFR,VEGFR

>  <Form> (648)
Free base

>  <CAS> (648)
1256349-48-0

>  <URL> (648)
http://www.selleckchem.com/products/chiauranib.html

$$$$

csChFnd80/08072617182D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.4660    3.4927    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
    9.6784    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3737    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3737    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7951    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
    4.8413    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 N   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7967    2.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4015    0.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
  9 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  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
 22 28  2  0  0  0  0
 20 29  1  6  0  0  0
 19 30  2  0  0  0  0
  8 31  2  0  0  0  0
  8 32  2  0  0  0  0
M  END
>  <Mol_ID> (649)
651

>  <Formula> (649)
C21H22ClN5O4S

>  <MolWeight> (649)
475.94848

>  <Cat> (649)
E1007

>  <Name> (649)
BRD0639

>  <Synonyms> (649)
N/A

>  <Target> (649)
PRMT

>  <Form> (649)
Free base

>  <CAS> (649)
2760881-74-9

>  <URL> (649)
http://www.selleckchem.com/products/brd0639.html

$$$$

csChFnd80/08072617182D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   17.5000    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
    6.0621    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    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    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    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
    4.8497   11.2000    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
    3.6373   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   18.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   21.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   21.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   21.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 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> (650)
652

>  <Formula> (650)
C28H34N4O2

>  <MolWeight> (650)
458.59516

>  <Cat> (650)
E1088

>  <Name> (650)
TP-064

>  <Synonyms> (650)
N/A

>  <Target> (650)
PRMT

>  <Form> (650)
Free base

>  <CAS> (650)
2080306-20-1

>  <URL> (650)
http://www.selleckchem.com/products/tp-064.html

$$$$

csChFnd80/08072617182D

 54 59  0  0  0  0  0  0  0  0999 V2000
   15.7616    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7616    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.8000    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
   15.7616    2.1000    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
   14.5493    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5442    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5037    7.0756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8756    6.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7948    8.4450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1263    8.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0593    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9920   14.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2531    4.7695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1205    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4898    2.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7545    9.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0455   10.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4229    8.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0051   11.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3825    9.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6736   11.2554    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    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
    7.2746    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
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6332   12.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7795   13.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2638   11.9011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5005   14.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5638   13.1135    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
    6.0622    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
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
 10 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 22 12  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 26  1  0  0  0  0
 25 17  1  1  0  0  0
 18 39  1  0  0  0  0
 19 45  1  0  0  0  0
 20 50  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
 23 25  1  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 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 38  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
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 48  2  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  2  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Mol_ID> (651)
653

>  <Formula> (651)
C39H49N9O5S

>  <MolWeight> (651)
755.92866

>  <Cat> (651)
E1103

>  <Name> (651)
AU-15330

>  <Target> (651)
PROTAC

>  <Form> (651)
Free base

>  <CAS> (651)
2380274-50-8

>  <URL> (651)
http://www.selleckchem.com/products/au-15330.html

$$$$

csChFnd80/08072617182D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 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
    6.0622    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
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.4558    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2199    4.2967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2199    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    6.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0656    4.9967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2603    6.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9693    8.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6378    8.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5974    7.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  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  2  0  0  0  0
 23 19  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 24  1  0  0  0  0
 26 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
M  END
>  <Mol_ID> (652)
654

>  <Formula> (652)
C27H20N4O

>  <MolWeight> (652)
416.4739

>  <Cat> (652)
E1167

>  <Name> (652)
X1 compound

>  <Target> (652)
Others

>  <Form> (652)
Free base

>  <CAS> (652)
2863686-82-0

>  <URL> (652)
http://www.selleckchem.com/products/x1-compound.html

$$$$

csChFnd80/08072617182D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 F   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
    2.4247    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    4.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    3.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    5.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    4.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6992    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9137    4.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6992    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9137    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    3.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3391    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5536    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3391    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5536    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9756    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645    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  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  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
 12 14  2  0  0  0  0
 15 13  1  6  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
 18 21  1  6  0  0  0
 19 20  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
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (653)
655

>  <Formula> (653)
C22H29FN4O2

>  <MolWeight> (653)
400.4896632

>  <Cat> (653)
E1179

>  <Name> (653)
EZM0414

>  <Target> (653)
SETD

>  <Form> (653)
Free base

>  <CAS> (653)
2411748-50-8

>  <URL> (653)
http://www.selleckchem.com/products/ezm0414.html

$$$$

csChFnd80/08072617182D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.4142    3.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123    5.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    3.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    3.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325    2.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    5.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    4.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3140    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814    0.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0487    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4815    2.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8814    2.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3488    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2162    2.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8468    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7121    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6488    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3488    4.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7043    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1348    4.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9578    5.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3501    5.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9195    4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0966    3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1730    6.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5653    6.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3882    7.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7805    7.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3498    6.4633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5270    5.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1346    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7422    6.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5650    7.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9573    7.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7802    8.4358    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  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
 11 15  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 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
 22 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 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
 31 36  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 38 39  1  0  0  0  0
 34 37  1  0  0  0  0
 30 31  1  0  0  0  0
 27 30  1  0  0  0  0
 15 24  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (654)
656

>  <Formula> (654)
C29H35N7O4

>  <MolWeight> (654)
545.6327

>  <Cat> (654)
E2821

>  <Name> (654)
RGB-286638 free base

>  <Target> (654)
CDK,GSK-3,JAK,MEK,TAK1

>  <Form> (654)
Free base

>  <CAS> (654)
784210-88-4

>  <URL> (654)
http://www.selleckchem.com/products/rgb-286638-free-base.html

$$$$

csChFnd80/08072617182D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.9661    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    7.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    9.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605    9.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4172    6.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    5.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    4.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8075    3.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5540    1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845    4.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1998    3.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9463    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7692    2.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1763    4.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888    5.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6012    4.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888    6.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1323    4.7436    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  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
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  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
A   35
.
M  END
>  <Mol_ID> (655)
657

>  <Formula> (655)
C26H26N4O4R

>  <MolWeight> (655)
458.50904

>  <Cat> (655)
E2839

>  <Name> (655)
Bisindolylmaleimide VIII (acetate)

>  <Synonyms> (655)
Ro 31-7549 acetate

>  <Target> (655)
PKC

>  <Form> (655)
Acetate

>  <CAS> (655)
138516-31-1

>  <URL> (655)
http://www.selleckchem.com/products/bisindolylmaleimide-8--acetate-.html

$$$$

csChFnd80/08072617182D

270276  0  0  0  0  0  0  0  0999 V2000
   54.3080    7.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.4748    7.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.9251    8.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.8598   10.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.9575   10.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   60.8607    9.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1029    8.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   59.9929   14.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.4780   12.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.6421   14.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.3418   17.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   64.9286   15.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6108   21.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1937   19.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5293   23.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1054   19.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5259   24.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9885   25.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4058   15.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   64.0609   20.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168   18.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0694   18.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3383   19.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4294   29.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3672   14.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   68.6059   16.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9756   23.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5327   23.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   68.9965   21.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346   13.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0539   25.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   68.1288   26.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   11.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   14.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   73.0645   27.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    6.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    6.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   72.1967   32.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   77.1323   33.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   76.2646   38.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.8008    5.5570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   52.0538    5.6053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   49.7174    8.4797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.0422    7.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   58.3440    8.3091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.1592   10.0736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   59.7976   11.7160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   49.3541    2.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   56.3157   14.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9207   14.8449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.6190   11.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   62.4120   14.3401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   48.9329    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.2721    3.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.0754    1.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7683   21.9016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   65.8939   11.9914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.6845   16.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0334   25.8356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.1310   13.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   55.2527   16.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.8968   14.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   63.8656   17.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149   23.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7905   24.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4259   23.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9283   18.2939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3480   19.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   60.3837   20.0956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   68.3129   11.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   66.9570    9.8120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.1874   15.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.0464   16.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   66.4798   20.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5507   22.0520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589   19.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1118   21.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094   15.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1232   28.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3543   21.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   59.3207   22.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   57.9646   20.2647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   69.9618   18.0223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   67.9335   23.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   11.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473   18.9259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   21.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   64.4515   26.1265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   70.5478   26.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1964   26.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    8.8637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   74.0298   24.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   63.3885   28.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   62.0326   26.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   72.0014   29.8088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   76.4487   23.8841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   75.0928   21.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   67.3588   32.9403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   74.6157   32.4328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   79.2583   29.3014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   76.0693   35.8397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   72.5873   38.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   78.6836   38.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   70.1684   38.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   71.5243   40.3679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.3995    5.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   53.4484    3.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.9881    6.2989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   52.1328    3.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.2709    4.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5027    6.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.0605    5.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.1394    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.5361    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.5749    6.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.1962    7.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   57.0857    7.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.4387    7.6503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   49.2962    6.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.7774    6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5902    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5176    6.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3386    8.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7752    4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.4417    9.7058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   45.3002    8.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.2810   10.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9011    8.8864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   48.8753    3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.7001   10.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2439    7.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.3787   11.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9858    6.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.2180   12.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.0560   12.3298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.7600   10.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3285    5.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0182   11.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   62.2167   11.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5345   13.5866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.6755   12.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4541    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9207   13.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.1537   13.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1639   15.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9293    5.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9277   15.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8772   12.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.4749   12.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0746   12.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5420   15.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.6356   11.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.5096   15.7367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.0632   16.4035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   55.1551   14.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7318   13.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.3490   16.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9631   17.4761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8087   22.8383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2393   24.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8470   23.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5558   22.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4259   25.6893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   63.7679   16.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9952   26.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.4466   17.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9548   27.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7424   27.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1782   22.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9146   20.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4842   18.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4842   23.2966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7273   25.0863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7820   19.6864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0967   24.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2055   17.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.2860   18.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1259   24.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9170   21.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8268   18.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   67.0545   11.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.1239   18.3607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5030   20.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2946   26.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4211   24.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7883   15.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9269   17.1329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3704   19.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.2845   17.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1259   22.0520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9801   20.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2863   21.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9253   26.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.2215   19.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915   20.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9133   21.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957   17.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.5429   18.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5482   17.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9693   19.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3383   21.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4905   21.0795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9420   16.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4927   28.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.2229   20.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3904   22.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.5776   21.7676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7631   21.3520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9133   19.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7060   22.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2844   20.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211   15.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.7035   17.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.4168   22.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   18.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9756   22.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2542   22.8813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.6330   22.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.8359   22.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1259   19.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7009   19.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.5145   23.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9490   24.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7784   21.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557   13.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   19.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231   13.0406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7753   24.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7054   17.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5629   19.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1259   17.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7009   17.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.3539   24.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.1918   24.3916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442   13.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9133   17.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.3525   23.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6752   25.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116   12.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.2895   25.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.6107   24.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    9.4332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1326   13.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.7714   23.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.6454   27.7985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   63.2909   26.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    8.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.4848   28.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.9037   28.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.5824   29.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968    7.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.4218   30.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.2598   30.4226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   75.1904   23.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.4204   29.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.5195   32.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.3573   31.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.6787   30.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.8393   29.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.7134   33.8295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   78.0976   30.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.5526   34.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.9717   34.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.6504   36.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.4898   36.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.3276   36.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.4253   37.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.4267   38.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1112  2  0  0  0  0
  2116  2  0  0  0  0
  3118  2  0  0  0  0
  4124  2  0  0  0  0
  5127  2  0  0  0  0
  6131  2  0  0  0  0
  7137  2  0  0  0  0
  8145  2  0  0  0  0
  9149  2  0  0  0  0
 10152  2  0  0  0  0
159 11  1  6  0  0  0
 12165  2  0  0  0  0
 13170  2  0  0  0  0
 14171  2  0  0  0  0
 15176  2  0  0  0  0
 16177  2  0  0  0  0
 17179  2  0  0  0  0
 18186  2  0  0  0  0
188 19  1  1  0  0  0
 20195  2  0  0  0  0
 21198  2  0  0  0  0
 22201  2  0  0  0  0
 23202  2  0  0  0  0
 24205  2  0  0  0  0
 25213  1  0  0  0  0
 26214  2  0  0  0  0
 27217  2  0  0  0  0
 28219  2  0  0  0  0
 29220  2  0  0  0  0
 30226  2  0  0  0  0
 31239  2  0  0  0  0
 32241  2  0  0  0  0
 33243  2  0  0  0  0
 34245  2  0  0  0  0
 35251  2  0  0  0  0
 36253  1  0  0  0  0
 37253  2  0  0  0  0
 38259  2  0  0  0  0
 39265  2  0  0  0  0
 40269  2  0  0  0  0
 41109  1  0  0  0  0
 41112  1  0  0  0  0
 41114  1  0  0  0  0
 42107  1  0  0  0  0
 42111  1  0  0  0  0
 42116  1  0  0  0  0
117 43  1  1  0  0  0
 43124  1  0  0  0  0
 44119  1  0  0  0  0
 44123  1  0  0  0  0
 44127  1  0  0  0  0
 45118  1  0  0  0  0
126 45  1  6  0  0  0
129 46  1  1  0  0  0
 46137  1  0  0  0  0
 47131  1  0  0  0  0
136 47  1  1  0  0  0
 48130  1  0  0  0  0
 48143  1  0  0  0  0
 49135  1  0  0  0  0
 49156  1  0  0  0  0
 50141  1  0  0  0  0
 50148  1  0  0  0  0
 50152  1  0  0  0  0
139 51  1  6  0  0  0
 51149  1  0  0  0  0
 52145  1  0  0  0  0
154 52  1  6  0  0  0
 53143  1  0  0  0  0
 54147  1  0  0  0  0
 55143  2  0  0  0  0
 56160  1  0  0  0  0
 56163  1  0  0  0  0
 56171  1  0  0  0  0
 57153  1  0  0  0  0
 57182  1  0  0  0  0
155 58  1  6  0  0  0
 58177  1  0  0  0  0
 59164  1  0  0  0  0
 59169  1  0  0  0  0
 59176  1  0  0  0  0
 60157  1  0  0  0  0
 60187  1  0  0  0  0
 61156  1  0  0  0  0
 62156  2  0  0  0  0
 63165  1  0  0  0  0
183 63  1  1  0  0  0
 64170  1  0  0  0  0
173 64  1  1  0  0  0
174 65  1  6  0  0  0
 65186  1  0  0  0  0
 66179  1  0  0  0  0
191 66  1  1  0  0  0
175 67  1  6  0  0  0
 67198  1  0  0  0  0
181 68  1  1  0  0  0
 68201  1  0  0  0  0
 69178  1  0  0  0  0
 69206  1  0  0  0  0
 70182  1  0  0  0  0
 71182  2  0  0  0  0
 72187  1  0  0  0  0
 73187  2  0  0  0  0
 74195  1  0  0  0  0
208 74  1  6  0  0  0
 75202  1  0  0  0  0
209 75  1  1  0  0  0
 76196  1  0  0  0  0
 76227  1  0  0  0  0
203 77  1  6  0  0  0
 77219  1  0  0  0  0
204 78  1  1  0  0  0
 78226  1  0  0  0  0
 79205  1  0  0  0  0
 80217  1  0  0  0  0
218 80  1  6  0  0  0
 81206  1  0  0  0  0
 82206  2  0  0  0  0
 83214  1  0  0  0  0
 84220  1  0  0  0  0
235 84  1  1  0  0  0
228 85  1  6  0  0  0
 85243  1  0  0  0  0
 86227  1  0  0  0  0
 87227  2  0  0  0  0
 88234  1  0  0  0  0
 88248  1  0  0  0  0
 89241  1  0  0  0  0
247 89  1  6  0  0  0
 90239  1  0  0  0  0
244 91  1  6  0  0  0
 92246  1  0  0  0  0
 92256  1  0  0  0  0
 93245  1  0  0  0  0
 94248  1  0  0  0  0
 95248  2  0  0  0  0
 96251  1  0  0  0  0
255 96  1  1  0  0  0
 97256  1  0  0  0  0
 98256  2  0  0  0  0
 99258  1  0  0  0  0
100259  1  0  0  0  0
262100  1  6  0  0  0
101263  1  0  0  0  0
102265  1  0  0  0  0
102268  1  0  0  0  0
103267  1  0  0  0  0
103270  1  0  0  0  0
104269  1  0  0  0  0
105270  1  0  0  0  0
106270  2  0  0  0  0
107108  1  0  0  0  0
107112  1  1  0  0  0
108110  1  0  0  0  0
109113  1  0  0  0  0
109118  1  1  0  0  0
110111  1  0  0  0  0
113115  1  0  0  0  0
114115  1  0  0  0  0
116117  1  0  0  0  0
117120  1  0  0  0  0
119121  1  0  0  0  0
119124  1  1  0  0  0
120125  1  0  0  0  0
121122  1  0  0  0  0
122123  1  0  0  0  0
125130  1  0  0  0  0
126128  1  0  0  0  0
126131  1  0  0  0  0
127129  1  0  0  0  0
128133  1  0  0  0  0
129132  1  0  0  0  0
132134  1  0  0  0  0
133135  1  0  0  0  0
134138  1  0  0  0  0
136140  1  0  0  0  0
136145  1  0  0  0  0
137139  1  0  0  0  0
138147  1  0  0  0  0
139142  1  0  0  0  0
140150  1  0  0  0  0
141144  1  0  0  0  0
141149  1  6  0  0  0
142151  1  0  0  0  0
144146  1  0  0  0  0
146148  1  0  0  0  0
150153  1  0  0  0  0
151157  1  0  0  0  0
152155  1  0  0  0  0
154158  1  0  0  0  0
154165  1  0  0  0  0
155159  1  0  0  0  0
158167  1  0  0  0  0
159172  1  0  0  0  0
160161  1  0  0  0  0
160170  1  6  0  0  0
161162  1  0  0  0  0
162163  1  0  0  0  0
164166  1  0  0  0  0
164179  1  6  0  0  0
166168  1  0  0  0  0
167178  1  0  0  0  0
168169  1  0  0  0  0
171175  1  0  0  0  0
173180  1  0  0  0  0
173186  1  0  0  0  0
174176  1  0  0  0  0
174185  1  0  0  0  0
175184  1  0  0  0  0
177181  1  0  0  0  0
180192  1  0  0  0  0
180193  1  0  0  0  0
181188  1  0  0  0  0
183190  1  0  0  0  0
183195  1  0  0  0  0
184189  1  0  0  0  0
185194  1  0  0  0  0
188200  1  0  0  0  0
189196  1  0  0  0  0
190199  1  0  0  0  0
191197  1  0  0  0  0
191202  1  0  0  0  0
194205  1  0  0  0  0
197210  1  0  0  0  0
198204  1  0  0  0  0
199214  1  0  0  0  0
201203  1  0  0  0  0
203207  1  0  0  0  0
204213  1  0  0  0  0
207211  1  0  0  0  0
208215  1  0  0  0  0
208220  1  0  0  0  0
209212  1  0  0  0  0
209217  1  0  0  0  0
210221  2  0  0  0  0
210222  1  0  0  0  0
211224  1  0  0  0  0
211225  1  0  0  0  0
212216  1  0  0  0  0
215223  1  0  0  0  0
216230  1  0  0  0  0
216231  1  0  0  0  0
218219  1  0  0  0  0
218229  1  0  0  0  0
221232  1  0  0  0  0
222233  2  0  0  0  0
223234  1  0  0  0  0
226228  1  0  0  0  0
228236  1  0  0  0  0
229239  1  0  0  0  0
232237  2  0  0  0  0
233237  1  0  0  0  0
235238  1  0  0  0  0
235241  1  0  0  0  0
236240  1  0  0  0  0
238242  1  0  0  0  0
240245  1  0  0  0  0
242246  1  0  0  0  0
243244  1  0  0  0  0
244249  1  0  0  0  0
247250  1  0  0  0  0
247251  1  0  0  0  0
249253  1  0  0  0  0
250252  1  0  0  0  0
252254  1  0  0  0  0
254258  1  0  0  0  0
255257  1  0  0  0  0
255259  1  0  0  0  0
257260  1  0  0  0  0
260261  1  0  0  0  0
261263  1  0  0  0  0
262264  1  0  0  0  0
262265  1  0  0  0  0
264266  1  0  0  0  0
266267  1  0  0  0  0
268269  1  0  0  0  0
M  END
>  <Mol_ID> (656)
658

>  <Formula> (656)
C164H286N66O40

>  <MolWeight> (656)
3822.44384

>  <Cat> (656)
P1106

>  <Name> (656)
D-JNKI-1

>  <Synonyms> (656)
AM-111, XG-102, Brimapitide

>  <Target> (656)
JAK

>  <Form> (656)
Free base

>  <CAS> (656)
1445179-97-4

>  <URL> (656)
http://www.selleckchem.com/products/d-jnki-1.html

$$$$

csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2292    7.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985    7.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5353    8.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923    6.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    5.1367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9047    7.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3374    6.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8415    8.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7068    6.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2110    8.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6435    7.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
 10 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  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (657)
659

>  <Formula> (657)
C24H21N3O3

>  <MolWeight> (657)
399.44184

>  <Cat> (657)
S2943

>  <Name> (657)
BRD9539

>  <Synonyms> (657)
N/A

>  <Target> (657)
Epigenetic Reader Domain,G9a/GLP

>  <Form> (657)
Free bC22H16Cl3N7O6ase

>  <CAS> (657)
1374601-41-8

>  <URL> (657)
http://www.selleckchem.com/products/brd9539.html

$$$$

csChFnd80/08072617182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.5700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    6.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9156    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9156    2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3156    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9156    5.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    2.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    4.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    4.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156    4.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8156    4.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8156    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5156    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  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 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (658)
660

>  <Formula> (658)
C17H18N2O2

>  <MolWeight> (658)
282.33702

>  <Cat> (658)
E1069

>  <Name> (658)
M2912

>  <Synonyms> (658)
MSC2504877

>  <Target> (658)
PARP,Wnt/beta-catenin

>  <Form> (658)
Free base

>  <CAS> (658)
1460286-21-8

>  <URL> (658)
http://www.selleckchem.com/products/M2912.html

$$$$

csChFnd80/08072617182D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.0001    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.6124    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7001    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.0372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.0372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3001    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0001    5.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0001    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    5.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001    5.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    5.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9001    3.8249    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 14  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 17  1  0  0  0  0
  3 23  1  0  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  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> (659)
661

>  <Formula> (659)
C17H14F4N2O4S

>  <MolWeight> (659)
418.3626728

>  <Cat> (659)
E1086

>  <Name> (659)
KT-531

>  <Target> (659)
HDAC

>  <Form> (659)
Free base

>  <CAS> (659)
2490284-18-7

>  <URL> (659)
https://www.selleckchem.com/products/kt-531.html

$$$$

csChFnd80/08072617182D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0621    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
    8.4869    8.4000    0.0000 N   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
    3.6372    9.8000    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
   13.3367    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    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
    4.8498    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    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
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    7.7000    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
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 24  1  0  0  0  0
  5 14  2  0  0  0  0
  6 23  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (660)
662

>  <Formula> (660)
C22H15ClFN3O2

>  <MolWeight> (660)
407.8248032

>  <Cat> (660)
E2806

>  <Name> (660)
WAY-323096

>  <Target> (660)
Others

>  <Form> (660)
Free base

>  <CAS> (660)
684234-60-4

>  <URL> (660)
https://www.selleckchem.com/products/way-323096.html

$$$$

csChFnd80/08072617182D

 28 32  0  0  0  0  0  0  0  0999 V2000
    0.6432    3.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    4.9656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    5.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    6.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458    6.7378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572    5.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573    3.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    7.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    7.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    8.4941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    8.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9573    4.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6573    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6571    5.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0571    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0571    5.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7571    4.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 17  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
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (661)
663

>  <Formula> (661)
C20H19ClN6O

>  <MolWeight> (661)
394.85746

>  <Cat> (661)
E1435

>  <Name> (661)
Tinengotinib

>  <Synonyms> (661)
TT-00420

>  <Target> (661)
Aurora Kinase

>  <Form> (661)
Free base

>  <CAS> (661)
2230490-29-4

>  <URL> (661)
https://www.selleckchem.com/products/tinengotinib.html

$$$$

csChFnd80/08072617182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.9910    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2911    4.6406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2911    2.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6910    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    2.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604    0.9367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    3.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    4.4791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (662)
664

>  <Formula> (662)
C13H11N5O2S

>  <MolWeight> (662)
301.32374

>  <Cat> (662)
E1469

>  <Name> (662)
ITF3756

>  <Target> (662)
HDAC6?selective inhibitors

>  <Form> (662)
Free base

>  <CAS> (662)
2247608-27-9

>  <URL> (662)
https://www.selleckchem.com/products/itf3756.html

$$$$

csChFnd80/08072617182D

 39 43  0  0  1  0  0  0  0  0999 V2000
    9.6993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.2999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.1065    2.5632    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
    6.0621    2.8000    0.0000 N   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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 S   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
    4.8497    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6817    4.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3390    5.9373    0.0000 C   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
   10.9118    2.8000    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
   12.2433    2.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2433    4.6326    0.0000 O   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
   13.0662    3.5000    0.0000 C   0  0  1  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
   14.1065    4.4367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8484    3.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7638    5.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2475    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1630    5.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9048    4.5344    0.0000 C   0  0  2  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
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3040    4.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2588    5.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3278    3.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2826    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0033    5.2987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
 20  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
 10 31  2  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  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 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 35  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (663)
665

>  <Formula> (663)
C28H36ClN3O5S

>  <MolWeight> (663)
562.12054

>  <Cat> (663)
E1497

>  <Name> (663)
Tulmimetostat

>  <Synonyms> (663)
CPI-0209

>  <Target> (663)
EZH1/2

>  <Form> (663)
Free base

>  <CAS> (663)
2567686-02-4

>  <URL> (663)
https://www.selleckchem.com/products/tulmimetostat.html

$$$$

csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.5741    4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8129    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741    2.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    3.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4435    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4031    0.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    0.9531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    1.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9741    4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    5.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0741    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0741    5.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7741    4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    5.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    6.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (664)
666

>  <Formula> (664)
C19H19N5O

>  <MolWeight> (664)
333.38706

>  <Cat> (664)
E1517

>  <Name> (664)
ZEN-3694

>  <Target> (664)
Epigenetic Reader Domain

>  <Form> (664)
Free base

>  <CAS> (664)
1643947-30-1

>  <URL> (664)
https://www.selleckchem.com/products/zen-3694.html

$$$$

csChFnd80/08072617182D

 34 38  0  0  1  0  0  0  0  0999 V2000
   12.6761    5.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0454    6.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   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
    7.2745    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0570    7.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0973    8.7264    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
   10.9119    4.2000    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
   12.2434    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4780    7.5866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7255    8.2222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8424    8.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0898    9.4696    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
    6.0622    2.8000    0.0000 C   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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    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
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    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 12  1  0  0  0  0
 19  2  1  6  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
 20  7  1  1  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 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 18  2  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  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 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  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> (665)
667

>  <Formula> (665)
C23H24N8O3

>  <MolWeight> (665)
460.48846

>  <Cat> (665)
E1526

>  <Name> (665)
Zasocitinib

>  <Synonyms> (665)
NDI-034858; TAK-279

>  <Target> (665)
JAK

>  <Form> (665)
Free base

>  <CAS> (665)
2272904-53-5

>  <URL> (665)
https://www.selleckchem.com/products/zasocitinib.html

$$$$

csChFnd80/08072617182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.3669    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.3000    0.0000 O   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
   10.6415    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    4.2000    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
    0.8229    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   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
    7.0041    3.5000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4291    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4291    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  2  0  0  0  0
  1  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  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
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (666)
668

>  <Formula> (666)
C12H6ClFN4O3

>  <MolWeight> (666)
308.6524432

>  <Cat> (666)
E1618

>  <Name> (666)
TC-S 7009

>  <Target> (666)
HIF

>  <Form> (666)
Free base

>  <CAS> (666)
1422955-31-4

>  <URL> (666)
https://www.selleckchem.com/products/tc-s-7009.html

$$$$

csChFnd80/08072617182D

 38 42  0  0  0  0  0  0  0  0999 V2000
   18.1866    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4250    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
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6148    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6780    3.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9148    1.6291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5455    1.9202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0073    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7073    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9440    1.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0766    3.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2230    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    1.9124    0.0000 N   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
   12.1244    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 33  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
  7 36  1  0  0  0  0
 11 12  2  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
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 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
 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
M  END
>  <Mol_ID> (667)
669

>  <Formula> (667)
C26H25F3N8O

>  <MolWeight> (667)
522.5249096

>  <Cat> (667)
E1651

>  <Name> (667)
CD532

>  <Target> (667)
Aurora Kinase

>  <Form> (667)
Free base

>  <CAS> (667)
1639009-81-6

>  <URL> (667)
https://www.selleckchem.com/products/cd532.html

$$$$

csChFnd80/08072617182D

 38 39  0  0  0  0  0  0  0  0999 V2000
    7.0000    8.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    8.4869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    7.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    8.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    8.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    7.2745    0.0000 C   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
   15.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   10.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.6622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6372    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    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 27  1  0  0  0  0
  2 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  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
 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
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  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
 22 36  1  0  0  0  0
 26 38  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
M  END
>  <Mol_ID> (668)
670

>  <Formula> (668)
C31H43ClF3NO2

>  <MolWeight> (668)
554.1268296

>  <Cat> (668)
E1654

>  <Name> (668)
CTPB

>  <Target> (668)
Histone Acetyltransferase

>  <Form> (668)
Free base

>  <CAS> (668)
586976-24-1

>  <URL> (668)
https://www.selleckchem.com/products/ctpb.html

$$$$

csChFnd80/08072617182D

 27 30  0  0  1  0  0  0  0  0999 V2000
    4.2786    6.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896    5.4336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3896    6.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076    7.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394    2.6336    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    4.4967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1367    3.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153    5.8662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1770    4.7336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6076    6.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6020    4.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6020    3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8144    5.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8144    2.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0269    4.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0269    3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    3.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
  2  3  1  6  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
 20  4  1  6  0  0  0
  5 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 16  7  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  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
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  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> (669)
671

>  <Formula> (669)
C17H17ClN4O4

>  <MolWeight> (669)
376.79428

>  <Cat> (669)
E1658

>  <Name> (669)
PRT543

>  <Target> (669)
PRMT

>  <Form> (669)
Free base

>  <CAS> (669)
1989620-03-2

>  <URL> (669)
https://www.selleckchem.com/products/prt543.html

$$$$

csChFnd80/08072617182D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8999    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    6.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2999    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3999    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3999    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4999    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4999    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1999    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  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> (670)
672

>  <Formula> (670)
C21H16ClN3O2

>  <MolWeight> (670)
377.82364

>  <Cat> (670)
E1661

>  <Name> (670)
Adaptaquin

>  <Target> (670)
HIF

>  <Form> (670)
Free base

>  <CAS> (670)
385786-48-1

>  <URL> (670)
https://www.selleckchem.com/products/adaptaquin.html

$$$$

csChFnd80/08072617182D

 34 36  0  0  0  0  0  0  0  0999 V2000
    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    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 O   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
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.5000    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
   12.1243    2.1000    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
   15.7616    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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
    9.6994    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    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
   16.9740    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    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
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  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
 14 29  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  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
 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> (671)
673

>  <Formula> (671)
C23H17N3O8

>  <MolWeight> (671)
463.39638

>  <Cat> (671)
E1712

>  <Name> (671)
FM19G11

>  <Target> (671)
HIF

>  <Form> (671)
Free base

>  <CAS> (671)
329932-55-0

>  <URL> (671)
https://www.selleckchem.com/products/fm19g11.html

$$$$

csChFnd80/08072617182D

 35 39  0  0  0  0  0  0  0  0999 V2000
   13.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4248    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
   11.2000    2.4248    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
   10.5000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    3.6374    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
    7.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4871    0.0000 N   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
    2.8000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (672)
674

>  <Formula> (672)
C26H28N8O

>  <MolWeight> (672)
468.55352

>  <Cat> (672)
E1732

>  <Name> (672)
Itacnosertib (TP-0184)

>  <Synonyms> (672)
TP-0184

>  <Target> (672)
ALK

>  <Form> (672)
Salt

>  <CAS> (672)
1628870-27-8

>  <URL> (672)
https://www.selleckchem.com/products/itacnosertib.html

$$$$

csChFnd80/08072617182D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.1889    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1791    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    2.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0791    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0791    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7791    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  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> (673)
675

>  <Formula> (673)
C14H11NOS

>  <MolWeight> (673)
241.30824

>  <Cat> (673)
E1733

>  <Name> (673)
PBIT

>  <Target> (673)
Histone Demethylase

>  <Form> (673)
Free base

>  <CAS> (673)
2514-30-9

>  <URL> (673)
https://www.selleckchem.com/products/pbit.html

$$$$

csChFnd80/08072617182D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.0000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6374    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
   13.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.6622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4871    0.0000 Cl  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
    9.1000    2.4249    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
    9.8000    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
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.2746    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 13  1  0  0  0  0
  2 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (674)
676

>  <Formula> (674)
C17H15ClF3NO2

>  <MolWeight> (674)
357.7547096

>  <Cat> (674)
S2966

>  <Name> (674)
TTK21

>  <Target> (674)
Epigenetic Reader Domain

>  <Form> (674)
Free base

>  <CAS> (674)
709676-56-2

>  <URL> (674)
https://www.selleckchem.com/products/ttk21.html

$$$$

csChFnd80/08072617182D

 37 41  0  0  1  0  0  0  0  0999 V2000
    1.7902    4.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   10.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212    5.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212    5.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212    4.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8212    4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2212    4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9212    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.5212    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    7.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    8.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    8.1651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    5.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    5.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138    8.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234    9.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138    5.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212    7.0324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7319    9.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107   10.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636    3.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520    1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    2.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212    3.3952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0212    2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0212    4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4212    2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4212    4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1212    3.3952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
 23  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 32  1  0  0  0  0
 11 31  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  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
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 26  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
 20 25  2  0  0  0  0
 22 23  1  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 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (675)
677

>  <Formula> (675)
C27H34ClN7OS

>  <MolWeight> (675)
540.12316

>  <Cat> (675)
S8545

>  <Name> (675)
TEN-010 (RG6146,Ro-6870810,(S)-JQ-35)

>  <Synonyms> (675)
RG6146, Ro-6870810, (S)-JQ-35

>  <Target> (675)
Epigenetic Reader Domain

>  <Form> (675)
Free base

>  <CAS> (675)
1349719-98-7

>  <URL> (675)
https://www.selleckchem.com/products/ten-010.html

$$$$

csChFnd80/08072617182D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    9.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   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
    4.8498    9.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1001    0.0000 C   0  0  0  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
    7.2747    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    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
    9.6996    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 N   0  3  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
    4.8498    5.6000    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
    6.0622    3.5000    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
    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
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  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
  4  7  1  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  2  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (676)
678

>  <Formula> (676)
C27H25ClN6

>  <MolWeight> (676)
468.9806

>  <Cat> (676)
S8617

>  <Name> (676)
Acriflavine

>  <Target> (676)
HIF

>  <Form> (676)
Free base

>  <CAS> (676)
8048-52-0

>  <URL> (676)
https://www.selleckchem.com/products/acriflavine.html

$$$$
CCT137690.cdx
csChFnd80/08072617182D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9859    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3811    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0811    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1811    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0811    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5762    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   10.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   12.0458    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
  8 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  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 11  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 15 30  1  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 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (677)
679

>  <Formula> (677)
C26H31BrN8O

>  <MolWeight> (677)
551.48134

>  <Cat> (677)
S2744

>  <Name> (677)
CCT137690

>  <Synonyms> (677)
N/A

>  <Target> (677)
Aurora Kinase

>  <Form> (677)
Free Base

>  <CAS> (677)
1095382-05-0

>  <URL> (677)
http://selleckchem.com/products/cct137690.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/08072617182D

 81 89  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  1  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
    7.2746    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 Na  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
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  2  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
   13.3368    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  2  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
   10.9119    7.7000    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
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.6114   11.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1344    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1143    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5143    4.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   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
   14.5492    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4090   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3889   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.2487    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   10.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   11.9000    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  6  0  0  0
  2  8  1  1  0  0  0
  6  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 11  1  1  0  0  0
  3 12  1  6  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
 15 24  1  6  0  0  0
 14 25  1  1  0  0  0
 26 24  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  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  1  0  0  0
 31 34  1  6  0  0  0
 35 23  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
 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 38  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 44  1  0  0  0  0
 45 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 46  1  0  0  0  0
 51 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 52  1  0  0  0  0
 36 57  1  1  0  0  0
 36 58  1  6  0  0  0
 58 59  1  0  0  0  0
 38 60  1  1  0  0  0
 37 61  1  6  0  0  0
 44 62  1  6  0  0  0
 43 63  1  1  0  0  0
 45 64  1  6  0  0  0
 52 65  1  1  0  0  0
 55 66  1  0  0  0  0
 55 67  1  0  0  0  0
 51 68  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 73 75  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
 77 79  2  0  0  0  0
 53 80  1  0  0  0  0
 54 81  1  6  0  0  0
 50 81  1  6  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (678)
680

>  <Formula> (678)
C54H83NaO23

>  <MolWeight> (678)
1123.21279

>  <Cat> (678)
S3770

>  <Name> (678)
Sodium Aescinate

>  <Synonyms> (678)
Escin sodium salt

>  <Target> (678)
NF-¦ÊB

>  <Form> (678)
sodium salt

>  <CAS> (678)
20977-05-3

>  <URL> (678)
http://selleckchem.com/products/sodium-aescinate.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/08072617182D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2501    3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2501    2.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    4.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0757    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    5.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8528    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188    4.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7152    6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541    4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    3.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0788    2.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9817    0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    5.6310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    0.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    6.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    4.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    4.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    8.9283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  6  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (679)
681

>  <Formula> (679)
C23H28ClN3O7

>  <MolWeight> (679)
493.93732

>  <Cat> (679)
S4226

>  <Name> (679)
Minocycline (CL 59806) HCl

>  <Synonyms> (679)
Minocin

>  <Target> (679)
Antibiotics

>  <Form> (679)
Hydrochloride

>  <CAS> (679)
13614-98-7

>  <URL> (679)
http://selleckchem.com/products/minocycline-hcl.html

$$$$
EPZ005687.cdx
csChFnd80/08072617182D

 40 45  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 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
    7.2746    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
    3.5183    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   10.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    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
    3.9085   11.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   12.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   11.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   10.5967    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
    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
   12.1244   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.2000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 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
 10 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 10  1  0  0  0  0
  5 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
 16 38  2  0  0  0  0
 18 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
>  <Mol_ID> (680)
682

>  <Formula> (680)
C32H37N5O3

>  <MolWeight> (680)
539.66788

>  <Cat> (680)
S7004

>  <Name> (680)
EPZ005687

>  <Synonyms> (680)
N/A

>  <Target> (680)
EZH1/2,Histone Methyltransferase

>  <Form> (680)
Free Base

>  <CAS> (680)
1396772-26-1

>  <URL> (680)
http://selleckchem.com/products/epz005687.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/08072617182D

 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> (681)
683

>  <Formula> (681)
C24H27Cl2N5O

>  <MolWeight> (681)
472.41008

>  <Cat> (681)
S7306

>  <Name> (681)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (681)
BML-275 2HCl,Compound C 2HCl

>  <Target> (681)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (681)
Dihydrochloride

>  <CAS> (681)
1219168-18-9

>  <URL> (681)
http://selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
EPZ-6438 (E7438).cdx
csChFnd80/08072617182D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.4207   12.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   13.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   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
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   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    0.0024    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
    8.4660    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   11.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073   10.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    9.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198   11.1757    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
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 22 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 14 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
 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 37  1  0  0  0  0
M  END
>  <Mol_ID> (682)
684

>  <Formula> (682)
C34H44N4O4

>  <MolWeight> (682)
572.73756

>  <Cat> (682)
S7128

>  <Name> (682)
Tazemetostat (EPZ-6438)

>  <Synonyms> (682)
E7438

>  <Target> (682)
EZH1/2,Histone Methyltransferase

>  <Form> (682)
free base

>  <CAS> (682)
1403254-99-8

>  <URL> (682)
http://selleckchem.com/products/epz-6438.html

$$$$
BMS863233.cdx
csChFnd80/08072617182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.9699    5.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    4.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    5.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    6.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    5.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113    2.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9941    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958    4.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5275    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1165    6.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    2.1148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5128    0.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7749    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    1.0892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  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  2  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
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13  4  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 12  1  0  0  0  0
 16 11  1  6  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
M  END
>  <Mol_ID> (683)
685

>  <Formula> (683)
C14H13Cl2N3O2

>  <MolWeight> (683)
326.17792

>  <Cat> (683)
S7547

>  <Name> (683)
XL413 (BMS-863233)

>  <Synonyms> (683)
N/A

>  <Target> (683)
CDK

>  <Form> (683)
free base

>  <CAS> (683)
1169562-71-3

>  <URL> (683)
http://selleckchem.com/products/xl413-bms-863233.html

$$$$
Amifostine .cdx
csChFnd80/08072617182D

 15 11  0  0  0  0  0  0  0  0999 V2000
    9.7763    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7477    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1065    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0779    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4367    1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4082    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669    2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7384    3.0207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0972    2.6835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4344    4.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7599    1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4559    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.9572    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  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (684)
686

>  <Formula> (684)
C5H21N2O6PS

>  <MolWeight> (684)
268.268801

>  <Cat> (684)
S4298

>  <Name> (684)
Amifostine trihydrate

>  <Synonyms> (684)
WR2721 trihydrate

>  <Target> (684)
Others

>  <Form> (684)
trihydrate

>  <CAS> (684)
112901-68-5

>  <URL> (684)
http://selleckchem.com/products/amifostine.html

$$$$
GSK126.cdx
csChFnd80/08072617182D

 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> (685)
687

>  <Formula> (685)
C31H38N6O2

>  <MolWeight> (685)
526.67242

>  <Cat> (685)
S7061

>  <Name> (685)
GSK126

>  <Synonyms> (685)
GSK2816126A, GSK2816126

>  <Target> (685)
EZH1/2,Histone Methyltransferase

>  <Form> (685)
Free Base

>  <CAS> (685)
1346574-57-9

>  <URL> (685)
http://selleckchem.com/products/gsk126.html

$$$$
Dorsomorphin.cdx
csChFnd80/08072617182D

 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> (686)
688

>  <Formula> (686)
C24H25N5O

>  <MolWeight> (686)
399.4882

>  <Cat> (686)
S7840

>  <Name> (686)
Dorsomorphin (Compound C)

>  <Synonyms> (686)
BML-275,Compound C

>  <Target> (686)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (686)
Free Base

>  <CAS> (686)
866405-64-3

>  <URL> (686)
http://selleckchem.com/products/dorsomorphin.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/08072617182D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.8918    2.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    0.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    3.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    4.9188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921    1.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7307    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0210    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146    3.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134    3.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9134    3.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    5.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    7.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    7.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973    5.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  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  8  1  0  0  0  0
 12 13  2  0  0  0  0
 11 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 14  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  1  0  0  0  0
 22 23  1  0  0  0  0
 23  7  1  0  0  0  0
M  END
>  <Mol_ID> (687)
689

>  <Formula> (687)
C13H14N8O2

>  <MolWeight> (687)
314.30266

>  <Cat> (687)
S8138

>  <Name> (687)
Molidustat (BAY 85-3934)

>  <Synonyms> (687)
N/A

>  <Target> (687)
HIF

>  <Form> (687)
free base

>  <CAS> (687)
1154028-82-6

>  <URL> (687)
http://selleckchem.com/products/molidustat-(bay85-3934).html

$$$$

csChFnd80/08072617182D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.1000    0.0000    0.0000 O   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
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    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
    4.2000    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6374    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
    0.7000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2 11  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  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (688)
690

>  <Formula> (688)
C9H8N2O

>  <MolWeight> (688)
160.17262

>  <Cat> (688)
E4246

>  <Name> (688)
2-Methylquinazolin-4-ol

>  <Target> (688)
PARP

>  <Form> (688)
free base

>  <CAS> (688)
1769-24-0

>  <URL> (688)
https://www.selleckchem.com/products/2-methylquinazolin-4-ol.html

$$$$

csChFnd80/08072617182D

 35 39  0  0  0  0  0  0  0  0999 V2000
   19.0526    2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7526    0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7526    3.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5859    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.2858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    5.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    3.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    3.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8526    2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6156    4.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9525    3.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    2.4935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6525    2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9525    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1526    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1425    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1425    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1325    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.5859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1859    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 18  1  0  0  0  0
  2 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 30  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  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  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
 26 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
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (689)
691

>  <Formula> (689)
C25H32N6O3S

>  <MolWeight> (689)
496.62498

>  <Cat> (689)
E1185

>  <Name> (689)
SR-0813

>  <Target> (689)
Others

>  <Form> (689)
free base

>  <CAS> (689)
2597186-19-9

>  <URL> (689)
https://www.selleckchem.com/products/sr-0813.html

$$$$

csChFnd80/08072617182D

 67 73  0  0  1  0  0  0  0  0999 V2000
    7.7536    1.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159    2.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    3.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    3.2407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    5.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    4.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    1.8484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2791    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    2.5580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    5.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3254    6.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5379    6.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7504    6.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5379    4.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9627    6.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    6.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3877    6.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6000    6.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8125    6.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0249    6.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2374    6.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4498    6.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6622    6.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8747    6.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0872    6.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    9.6330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.4885    5.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4885    9.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2789    9.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4789    7.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6477    3.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6882    4.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6074    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2171    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0783    5.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9006    4.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6882    6.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    3.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6095    2.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6860    4.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1130    4.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9006    6.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1130    6.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    5.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854    6.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    7.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    7.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    8.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2996    6.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5120    6.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2996    8.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7244    6.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5120    8.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7244    8.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0560    6.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0560    8.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8789    7.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2789    7.5302    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   36.9788    8.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9788    6.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3788    8.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3788    6.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0789    7.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  2  0  0  0  0
  2  3  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 13 43  2  0  0  0  0
 14 15  1  0  0  0  0
 14 46  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 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 53  1  0  0  0  0
 29 52  1  0  0  0  0
 30 59  2  0  0  0  0
 31 60  2  0  0  0  0
 32 63  2  0  0  0  0
 33 67  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  1  0  0  0
 34 38  1  0  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 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 42  1  0  0  0  0
 39 44  2  0  0  0  0
 40 45  1  0  0  0  0
 41 43  1  0  0  0  0
 44 46  1  0  0  0  0
 45 46  2  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  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
 54 56  2  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 57 58  2  0  0  0  0
 58 60  1  0  0  0  0
 59 61  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
 62 64  1  0  0  0  0
 63 65  1  0  0  0  0
 64 66  1  0  0  0  0
 65 67  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
>  <Mol_ID> (690)
692

>  <Formula> (690)
C48H52F4N6O9

>  <MolWeight> (690)
932.9548928

>  <Cat> (690)
E1215

>  <Name> (690)
JQAD1

>  <Target> (690)
Histone Acetyltransferase

>  <Form> (690)
free base

>  <CAS> (690)
2417097-18-6

>  <URL> (690)
https://www.selleckchem.com/products/jqad1.html

$$$$

csChFnd80/08072617182D

 35 37  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 O   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    4.8498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    4.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001    4.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7125    5.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877    6.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    9.6996    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002    8.4872    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5001   10.9120    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    8.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001    8.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3001    8.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    9.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    9.6996    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 18  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 19  1  0  0  0  0
  6 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 13 25  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (691)
693

>  <Formula> (691)
C21H16BrCl2FN2O6S2

>  <MolWeight> (691)
626.2999432

>  <Cat> (691)
E1267

>  <Name> (691)
MDL-800

>  <Target> (691)
Sirtuin

>  <Form> (691)
free base

>  <CAS> (691)
2275619-53-7

>  <URL> (691)
https://www.selleckchem.com/products/mdl-800.html

$$$$

csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    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
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  1  9  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
  4 18  1  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  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  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 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  CFW   0 B_NG_STER 3
M  END
>  <Mol_ID> (692)
694

>  <Formula> (692)
C18H14N2O3

>  <MolWeight> (692)
306.31536

>  <Cat> (692)
E1335

>  <Name> (692)
SD49-7

>  <Synonyms> (692)
2-hydroxy-1-naphthalaldehyde salicyloylhydrazone

>  <Target> (692)
Histone Demethylase

>  <Form> (692)
free base

>  <CAS> (692)
54009-54-0

>  <URL> (692)
https://www.selleckchem.com/products/sd49-7.html

$$$$

csChFnd80/08072617182D

 54 60  0  0  1  0  0  0  0  0999 V2000
    4.9000   10.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   12.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.9120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   13.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1244    0.0000 C   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
    7.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1799    9.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8799   10.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.4871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  2  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
    2.8000    9.6994    0.0000 N   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
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6374    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
    6.3000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    8.4871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    9.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   10.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   10.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   14.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   14.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   15.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   16.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   16.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    9.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5899    8.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5899   10.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799    9.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799    9.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6799   10.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6799    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0799   10.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0799    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7799    9.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  4 38  1  0  0  0  0
 20  5  1  6  0  0  0
  5 26  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
 10 23  1  0  0  0  0
 10 32  1  0  0  0  0
 11 24  2  0  0  0  0
 12 27  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 53  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
 16 54  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 44  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  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 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 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
 51 53  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Mol_ID> (693)
695

>  <Formula> (693)
C39H48FN9O4

>  <MolWeight> (693)
725.8547232

>  <Cat> (693)
E1348

>  <Name> (693)
E-7386

>  <Target> (693)
Epigenetic Reader Domain

>  <Form> (693)
free base

>  <CAS> (693)
1799824-08-0

>  <URL> (693)
https://www.selleckchem.com/products/e-7386.html

$$$$

csChFnd80/08072617182D

 40 43  0  0  0  0  0  0  0  0999 V2000
   10.9121    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 S   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
    1.9125    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0365    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2490    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2490    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4615    2.8001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4615    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    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
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8241    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8241    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 35  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
  8 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  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
 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
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (694)
696

>  <Formula> (694)
C25H22F3N7O4S

>  <MolWeight> (694)
573.5468896

>  <Cat> (694)
E1395

>  <Name> (694)
GW806742X

>  <Target> (694)
Mixed Lineage Kinase

>  <Form> (694)
free base

>  <CAS> (694)
579515-63-2

>  <URL> (694)
https://www.selleckchem.com/products/gw806742x.html

$$$$

csChFnd80/08072617182D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.1648    8.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1538    8.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721    6.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3963    5.9794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0554    5.9794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594    4.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6482    4.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241    2.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1538    6.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9889    1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594    5.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2204    6.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241    3.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8130    6.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    5.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4835    6.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    8.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9779    4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7259    5.9794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4944    8.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    6.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9889    5.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241    6.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3851    5.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3090    1.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1426    3.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3076    4.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5500    3.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6372    4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197    0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5500    6.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7148    5.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 11  6  2  0  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
  4 16  1  0  0  0  0
  1 17  1  0  0  0  0
 35  1  1  0  0  0  0
 18  5  1  0  0  0  0
 13  8  1  0  0  0  0
  2  9  2  0  0  0  0
  7 19  1  0  0  0  0
 20  3  1  0  0  0  0
  1 21  1  0  0  0  0
 25 22  1  0  0  0  0
 24 28  2  0  0  0  0
 34 30  1  0  0  0  0
 26 32  1  0  0  0  0
 20 17  1  0  0  0  0
 19 14  1  0  0  0  0
 22  9  1  0  0  0  0
 23 22  2  0  0  0  0
 24 12  1  0  0  0  0
 13 25  2  0  0  0  0
 21 15  1  0  0  0  0
 10 26  1  0  0  0  0
 19 16  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 11 23  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 24 33  1  0  0  0  0
 28 29  1  0  0  0  0
 18 27  1  0  0  0  0
 10 31  1  0  0  0  0
M  END
>  <Mol_ID> (695)
697

>  <Formula> (695)
C27H38N6O2

>  <MolWeight> (695)
478.62962

>  <Cat> (695)
E1429

>  <Name> (695)
T1-44

>  <Target> (695)
PRMT

>  <Form> (695)
free base

>  <URL> (695)
https://www.selleckchem.com/products/t1-44.html

$$$$

csChFnd80/08072617182D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323    2.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    5.2247    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
   14.1008    7.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9237    8.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6702    5.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    4.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718    7.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.3709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0107    7.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    8.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    8.9553    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
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    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
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932    6.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8856    6.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9238    7.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7086    7.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7467    8.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1390    8.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  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
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  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
 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> (696)
698

>  <Formula> (696)
C29H20ClNO3

>  <MolWeight> (696)
465.927

>  <Cat> (696)
E2371

>  <Name> (696)
YLF-466D

>  <Target> (696)
AMPK

>  <Form> (696)
free base

>  <CAS> (696)
1273323-67-3

>  <URL> (696)
https://www.selleckchem.com/products/ylf-466d.html

$$$$

csChFnd80/08072617182D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8498    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4769    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6592    5.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284    5.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196    6.2153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880    1.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9025    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9025    1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1135    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1135    1.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3244    1.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5389    1.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7501    1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5389    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (697)
699

>  <Formula> (697)
C17H26ClN3O

>  <MolWeight> (697)
323.86084

>  <Cat> (697)
E2887

>  <Name> (697)
MS023 hydrochloride

>  <Synonyms> (697)
Compound 3

>  <Target> (697)
PRMT

>  <Form> (697)
hydrochloride

>  <CAS> (697)
2108631-19-0

>  <URL> (697)
https://www.selleckchem.com/products/ms023-hydrochloride.html

$$$$

csChFnd80/08072617182D

 34 37  0  0  0  0  0  0  0  0999 V2000
    9.8656    5.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    7.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3446    7.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5808    2.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7810    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0054    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4054    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.7601    4.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3446    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234    3.7037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4446    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2021    2.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9235    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3022    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4807    3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8773    3.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1421    4.5759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4018    4.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3293    5.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  5 24  1  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 27  1  0  0  0  0
 11 33  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  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (698)
700

>  <Formula> (698)
C23H22Cl2FN5O3

>  <MolWeight> (698)
506.3568832

>  <Cat> (698)
S9741

>  <Name> (698)
TAS-119

>  <Target> (698)
Aurora Kinase

>  <Form> (698)
Free base

>  <CAS> (698)
1453099-83-6

>  <URL> (698)
https://www.selleckchem.com/products/tas-119.html

$$$$

csChFnd80/08072617182D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.3097    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6816    1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6283    4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    2.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    4.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    4.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  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
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (699)
701

>  <Formula> (699)
C14H14N2OS

>  <MolWeight> (699)
258.33876

>  <Cat> (699)
E1636

>  <Name> (699)
MV1035

>  <Target> (699)
Others

>  <Form> (699)
Free base

>  <CAS> (699)
1199944-04-1

>  <URL> (699)
https://www.selleckchem.com/products/mv1035.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/08072617182D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2181    2.7854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (700)
702

>  <Formula> (700)
C8H9ClN4

>  <MolWeight> (700)
196.63686

>  <Cat> (700)
S2562

>  <Name> (700)
Hydralazine HCl

>  <Synonyms> (700)
N/A

>  <Target> (700)
Potassium Channel

>  <Form> (700)
Hydrochloride

>  <CAS> (700)
304-20-1

>  <URL> (700)
http://selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/08072617182D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 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  1  0  0  0  0
M  END
>  <Mol_ID> (701)
703

>  <Formula> (701)
C12H20ClN3O

>  <MolWeight> (701)
257.7597

>  <Cat> (701)
S1995

>  <Name> (701)
Procarbazine HCl

>  <Synonyms> (701)
NSC-77213 HCl

>  <Target> (701)
DNA/RNA Synthesis

>  <Form> (701)
Hydrochloride

>  <CAS> (701)
366-70-1

>  <URL> (701)
http://selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$

csChFnd80/08072617182D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9710   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (702)
704

>  <Formula> (702)
C6H13Li3O11

>  <MolWeight> (702)
281.98382

>  <Cat> (702)
S4519

>  <Name> (702)
Citric acid trilithium salt tetrahydrate

>  <Synonyms> (702)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (702)
Others

>  <Form> (702)
free base

>  <CAS> (702)
6080-58-6

>  <URL> (702)
http://selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

$$$$

csChFnd80/08072617182D

 39 40  0  0  0  0  0  0  0  0999 V2000
    7.7001    8.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4001   10.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    8.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3748    9.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0648    6.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0547    7.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4072    7.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6925    9.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7695    6.0505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7795    5.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1418    3.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    5.2250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7982    9.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001    7.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001    6.4374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4001    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0125    8.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7125    7.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8001    5.2250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4001    5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    6.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3971    8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1780    9.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7797    8.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4254   10.4110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4154    9.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4901    5.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8991    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.8991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 20  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
 22  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 32  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 30  2  0  0  0  0
 16 36  1  0  0  0  0
 17 31  2  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
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  6  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  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
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  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 36  1  0  0  0  0
M  END
>  <Mol_ID> (703)
705

>  <Formula> (703)
C18H20N8NaO8S3

>  <MolWeight> (703)
595.58497

>  <Cat> (703)
S4158

>  <Name> (703)
Ceftriaxone disodium salt hemi (heptahydrate)

>  <Synonyms> (703)
N/A

>  <Target> (703)
Antibiotics

>  <Form> (703)
disodium salt hemi

>  <CAS> (703)
104376-79-6

>  <URL> (703)
http://selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

$$$$
Camptothecine.cdx
csChFnd80/08072617182D

 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> (704)
706

>  <Formula> (704)
C20H16N2O4

>  <MolWeight> (704)
348.35204

>  <Cat> (704)
S1288

>  <Name> (704)
Camptothecin (NSC-100880)

>  <Synonyms> (704)
CPT, Campathecin, (S)-(+)-Camptothecin

>  <Target> (704)
ADC Cytotoxin,Apoptosis related,MicroRNA,Topoisomerase

>  <Form> (704)
Free Base

>  <CAS> (704)
7689-03-4

>  <URL> (704)
http://selleckchem.com/products/Camptothecine.html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   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
    7.2704    0.7024    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
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 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
  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
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  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
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (705)
707

>  <Formula> (705)
C16H18FN3O3

>  <MolWeight> (705)
319.3308232

>  <Cat> (705)
S1509

>  <Name> (705)
Norfloxacin

>  <Synonyms> (705)
MK-0366

>  <Target> (705)
Topoisomerase

>  <Form> (705)
free base

>  <CAS> (705)
70458-96-7

>  <URL> (705)
http://selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
CCT129202.cdx
csChFnd80/08072617182D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 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    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3778    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0753    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0753    0.1918    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
    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 N   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
    1.2082    4.8951    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
    3.6289    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    8.5184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    9.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611   10.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   10.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  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
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 30  2  0  0  0  0
M  END
>  <Mol_ID> (706)
708

>  <Formula> (706)
C23H25ClN8OS

>  <MolWeight> (706)
497.0156

>  <Cat> (706)
S1519

>  <Name> (706)
CCT129202

>  <Synonyms> (706)
N/A

>  <Target> (706)
Aurora Kinase

>  <Form> (706)
Free Base

>  <CAS> (706)
942947-93-5

>  <URL> (706)
http://selleckchem.com/products/CCT129202.html

$$$$
Sodium butyrate.cdx
csChFnd80/08072617182D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (707)
709

>  <Formula> (707)
C4H7NaO2

>  <MolWeight> (707)
110.08695

>  <Cat> (707)
S1999

>  <Name> (707)
Sodium butyrate

>  <Synonyms> (707)
NaB, Butanoic acid sodium salt

>  <Target> (707)
Apoptosis related,Autophagy,HDAC

>  <Form> (707)
Sodium Salt

>  <CAS> (707)
156-54-7

>  <URL> (707)
http://selleckchem.com/products/Sodium-butyrate.html

$$$$
BI-9564.cdx
csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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    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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  4  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  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 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 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
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (708)
710

>  <Formula> (708)
C20H23N3O3

>  <MolWeight> (708)
353.41492

>  <Cat> (708)
S8113

>  <Name> (708)
BI-9564

>  <Synonyms> (708)
N/A

>  <Target> (708)
Epigenetic Reader Domain

>  <Form> (708)
Free Base

>  <CAS> (708)
1883429-22-8

>  <URL> (708)
http://selleckchem.com/products/bi-9564.html

$$$$
STO-609.cdx
csChFnd80/08072617182D

 24 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
    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
    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 N   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
    4.6777    7.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    8.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    9.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   10.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   10.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    9.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  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
 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
 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 16  1  0  0  0  0
 13 21  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (709)
711

>  <Formula> (709)
C19H10N2O3

>  <MolWeight> (709)
314.2943

>  <Cat> (709)
S8274

>  <Name> (709)
STO-609

>  <Synonyms> (709)
N/A

>  <Target> (709)
AMPK,Autophagy,CaMK

>  <Form> (709)
free base

>  <CAS> (709)
52029-86-4

>  <URL> (709)
http://selleckchem.com/products/sto-609.html

$$$$
TAK-659.cdx
csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.2755    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    7.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    9.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    9.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    8.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.7513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8531    3.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.0513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    5.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    7.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.9513    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.7513    0.0000 N   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
  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
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 11  2  0  0  0  0
 21 23  1  0  0  0  0
 10 24  2  0  0  0  0
  6 25  1  0  0  0  0
 18 26  1  1  0  0  0
 22 21  1  0  0  0  0
M  END
>  <Mol_ID> (710)
712

>  <Formula> (710)
C17H22ClFN6O

>  <MolWeight> (710)
380.8475832

>  <Cat> (710)
S8442

>  <Name> (710)
TAK-659

>  <Synonyms> (710)
N/A

>  <Target> (710)
FLT3,Syk

>  <Form> (710)
hydrochloride

>  <CAS> (710)
1952251-28-3

>  <URL> (710)
http://selleckchem.com/products/tak-659.html

$$$$
S4770 Creatine phosphate disodium salt.cdx
csChFnd80/08072617182D

 15 12  0  0  0  0  0  0  0  0999 V2000
    7.1740    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8113    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3243    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2367    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9252    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8210    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  8  2  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
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (711)
713

>  <Formula> (711)
C4H8N3Na2O5P

>  <MolWeight> (711)
255.076721

>  <Cat> (711)
S4770

>  <Name> (711)
Creatine phosphate disodium salt

>  <Synonyms> (711)
Phosphocreatine disodium salt

>  <Target> (711)
Others

>  <Form> (711)
disodium salt

>  <CAS> (711)
922-32-7

>  <URL> (711)
http://selleckchem.com/products/creatine-phosphate-disodium-salt.html

$$$$
S5588 Creatine.cdx
csChFnd80/08072617182D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (712)
714

>  <Formula> (712)
C4H9N3O2

>  <MolWeight> (712)
131.13316

>  <Cat> (712)
S5588

>  <Name> (712)
Creatine

>  <Synonyms> (712)
Methylguanidoacetic acid

>  <Target> (712)
IFN,JAK

>  <Form> (712)
free base

>  <CAS> (712)
57-00-1

>  <URL> (712)
http://selleckchem.com/products/creatine.html

$$$$

csChFnd80/08072617182D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4110    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    3.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    4.1781    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.1949    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    5.5854    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  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
  5  9  1  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
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (713)
715

>  <Formula> (713)
C6H6Br6

>  <MolWeight> (713)
557.53584

>  <Cat> (713)
S5902

>  <Name> (713)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (713)
NSC7908

>  <Target> (713)
JAK

>  <Form> (713)
Free Base

>  <CAS> (713)
1837-91-8

>  <URL> (713)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$
S9067 Pseudoprotodioscin.cdx
csChFnd80/08072617182D

 77 85  0  0  0  0  0  0  0  0999 V2000
   14.8030   10.0211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8030    8.5226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1185   10.3873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5446   10.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8030   11.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5446    7.8477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1528    8.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9765    9.2776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8849   11.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2861   10.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2861    8.5226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5446    6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3148    9.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2233   11.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3586   12.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9706    7.8477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2861    5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2872   12.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9706    6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    8.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    9.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6029   11.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967    7.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6552   12.5608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3967    6.3262    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.9709   12.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3692   13.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185    5.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2339   10.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171    6.3262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5837   10.3072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8504    5.6283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0171    7.7332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8812    8.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6020   11.2681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6148    6.3262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8504    4.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2540    8.4883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.9518   10.8677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2816   12.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    7.7332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4137    5.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    3.5463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8847    9.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2722    9.4950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5172    7.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9814   11.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    8.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836    2.1393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4137    4.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516   10.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6220    9.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8212    6.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    9.8039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4824    1.3727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9076    1.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    3.4891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2470   10.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6148   10.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    2.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4824    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470   11.9087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0801    9.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   11.9087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0801    1.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   12.5608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0801   12.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932   12.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   13.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8030    7.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5922   11.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5446    8.9917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9374    8.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2861    7.3215    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 73  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 74  1  6  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 75  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8 76  1  6  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 77  1  6  0  0  0
 12 17  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  1  0  0  0  0
 16 21  1  1  0  0  0
 17 19  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
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 29  1  1  0  0  0
 32 30  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  6  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  6  0  0  0
 37 43  1  0  0  0  0
 37 44  1  1  0  0  0
 45 38  1  1  0  0  0
 39 46  1  1  0  0  0
 39 43  1  0  0  0  0
 40 47  1  0  0  0  0
 40 48  1  1  0  0  0
 41 49  1  1  0  0  0
 41 47  1  0  0  0  0
 43 50  1  6  0  0  0
 45 51  1  0  0  0  0
 45 52  1  0  0  0  0
 46 53  1  0  0  0  0
 47 54  1  6  0  0  0
 48 55  1  0  0  0  0
 56 50  1  1  0  0  0
 51 57  1  0  0  0  0
 51 58  1  6  0  0  0
 52 59  1  0  0  0  0
 56 60  1  0  0  0  0
 56 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  6  0  0  0
 59 64  1  6  0  0  0
 59 62  1  0  0  0  0
 60 65  1  0  0  0  0
 60 66  1  6  0  0  0
 61 67  1  0  0  0  0
 62 68  1  1  0  0  0
 65 69  1  0  0  0  0
 65 70  1  6  0  0  0
 67 71  1  6  0  0  0
 67 69  1  0  0  0  0
 69 72  1  1  0  0  0
M  END
>  <Mol_ID> (714)
716

>  <Formula> (714)
C51H82O21

>  <MolWeight> (714)
1031.18418

>  <Cat> (714)
S9067

>  <Name> (714)
Pseudoprotodioscin

>  <Synonyms> (714)
OP31761

>  <Target> (714)
Immunology & Inflammation related,MicroRNA,SREBP

>  <Form> (714)
free base

>  <CAS> (714)
102115-79-7

>  <URL> (714)
https://www.selleckchem.com/products/pseudoprotodioscin.html

$$$$

csChFnd80/08072617182D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4253    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    2.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2064    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
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (715)
717

>  <Formula> (715)
C5H7N3O

>  <MolWeight> (715)
125.12858

>  <Cat> (715)
S6021

>  <Name> (715)
5-Methylcytosine

>  <Synonyms> (715)
N/A

>  <Target> (715)
Others

>  <Form> (715)
free base

>  <CAS> (715)
554-01-8

>  <URL> (715)
http://www.selleck.cn/products/5-methylcytosine.html

$$$$

csChFnd80/08072617182D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (716)
718

>  <Formula> (716)
C4H11N3O3

>  <MolWeight> (716)
149.14844

>  <Cat> (716)
S6023

>  <Name> (716)
Creatine monohydrate

>  <Synonyms> (716)
Methylguanidoacetic acid monohydrate

>  <Target> (716)
Others

>  <Form> (716)
monohydrate

>  <CAS> (716)
6020-87-7

>  <URL> (716)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/08072617182D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9000    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
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7049    0.0000 C   0  0  3  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
    9.6879    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 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 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (717)
719

>  <Formula> (717)
C18H20FN3O4

>  <MolWeight> (717)
361.3675032

>  <Cat> (717)
S1463

>  <Name> (717)
Ofloxacin

>  <Synonyms> (717)
DL8280

>  <Target> (717)
Topoisomerase

>  <Form> (717)
Free Base

>  <CAS> (717)
82419-36-1

>  <URL> (717)
http://www.selleck.cn/products/Ofloxacin(Floxin).html

$$$$

csChFnd80/08072617182D

 40 44  0  0  0  0  0  0  0  0999 V2000
    3.1335    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0454    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 13 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 13  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (718)
720

>  <Formula> (718)
C31H39N7O2

>  <MolWeight> (718)
541.68706

>  <Cat> (718)
S7164

>  <Name> (718)
GSK343

>  <Synonyms> (718)
N/A

>  <Target> (718)
Autophagy,EZH1/2,Histone Methyltransferase

>  <Form> (718)
Free Base

>  <CAS> (718)
1346704-33-3

>  <URL> (718)
http://www.selleck.cn/products/gsk343.html

$$$$

csChFnd80/08072617182D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.2744    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.7000    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
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    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
    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   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
    0.5125    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3983    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6108    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8232    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8232    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2480    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2480    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    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  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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 16  1  0  0  0  0
  9 10  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 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 20 29  2  0  0  0  0
 24 29  1  0  0  0  0
 31 32  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
 33 38  1  0  0  0  0
 32 35  1  0  0  0  0
 30 31  1  0  0  0  0
 21 30  1  0  0  0  0
  4 26  1  0  0  0  0
  5 39  1  0  0  0  0
M  END
>  <Mol_ID> (719)
721

>  <Formula> (719)
C29H28F3N5O2

>  <MolWeight> (719)
535.5601296

>  <Cat> (719)
S2213

>  <Name> (719)
AMG-47a

>  <Synonyms> (719)
N/A

>  <Target> (719)
Src

>  <Form> (719)
Free Base

>  <CAS> (719)
882663-88-9

>  <URL> (719)
https://www.selleckchem.com/products/amg-47a.html

$$$$

csChFnd80/08072617182D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    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    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    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
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 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
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (720)
722

>  <Formula> (720)
C19H18NO4+

>  <MolWeight> (720)
324.35052

>  <Cat> (720)
S3299

>  <Name> (720)
Demethyleneberberine

>  <Synonyms> (720)
DMB

>  <Target> (720)
AMPK,Interleukins,NF-¦ÊB,Peroxidases,TNF-alpha

>  <Form> (720)
free base

>  <CAS> (720)
25459-91-0

>  <URL> (720)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/08072617182D

152158  0  0  0  0  0  0  0  0999 V2000
   13.3368   16.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   16.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.8986   28.5849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 O   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
   14.5492   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   18.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   18.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5530   17.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   20.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0318   18.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   20.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8471   22.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8832   22.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   16.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   20.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   18.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3105   17.5742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2682   20.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   22.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   22.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6045   23.0796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   24.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2560   24.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6830   20.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   26.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4684   26.5503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   24.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6808   24.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9617   19.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1042   17.7173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8179    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    4.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694    4.2393    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    5.6000    0.0000 C   0  0  1  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
    8.4871    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
    6.0623    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  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
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    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
    8.4871    1.4000    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
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   12.6000    0.0000 C   0  0  1  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
    4.8497   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   16.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742   10.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   18.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   16.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618   14.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6115    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   20.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8317   16.2586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4530   16.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6115   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   21.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   21.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7316   15.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8895   19.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9120   22.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9896   21.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4107   18.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   21.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1103   15.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4684   22.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1257   21.7640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995   23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7470   21.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0257   20.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5891   16.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0102   14.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2560   23.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4044   20.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9678   16.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8678   15.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3890   14.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3043   19.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4455   18.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3077   16.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9833   23.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8797   18.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   25.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8170   17.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4684   25.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4622   24.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5830   19.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5623   25.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8409   24.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0411   27.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3197   26.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4198   27.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1105  1  0  0  0  0
  2108  1  0  0  0  0
  3152  1  0  0  0  0
  4 60  2  0  0  0  0
  5 62  2  0  0  0  0
  6 67  2  0  0  0  0
  7 70  2  0  0  0  0
  8 78  2  0  0  0  0
  9 82  2  0  0  0  0
 10 91  1  0  0  0  0
 11 93  2  0  0  0  0
 12 96  2  0  0  0  0
 13103  2  0  0  0  0
 14106  2  0  0  0  0
 15107  2  0  0  0  0
 16113  2  0  0  0  0
 17116  2  0  0  0  0
 18119  1  0  0  0  0
 19123  2  0  0  0  0
 20124  2  0  0  0  0
 21129  2  0  0  0  0
 22141  2  0  0  0  0
 56 23  1  1  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 62  1  0  0  0  0
 24 65  1  0  0  0  0
 25 61  1  0  0  0  0
 25 67  1  0  0  0  0
 26 69  1  0  0  0  0
 26 78  1  0  0  0  0
 27 70  1  0  0  0  0
 27 75  1  0  0  0  0
 28 72  1  0  0  0  0
 29 82  1  0  0  0  0
 29 89  1  0  0  0  0
 30 79  1  0  0  0  0
 30 93  1  0  0  0  0
 31 85  1  0  0  0  0
 32 90  1  0  0  0  0
 32101  1  0  0  0  0
 33 96  1  0  0  0  0
 33100  1  0  0  0  0
 34 95  1  0  0  0  0
 34103  1  0  0  0  0
 35 94  1  0  0  0  0
 35107  1  0  0  0  0
 36 99  1  0  0  0  0
 36116  1  0  0  0  0
104 37  1  6  0  0  0
 37113  1  0  0  0  0
 38101  1  0  0  0  0
 39106  1  0  0  0  0
111 39  1  1  0  0  0
 40101  2  0  0  0  0
 41107  1  0  0  0  0
112 42  1  1  0  0  0
 42123  1  0  0  0  0
120 43  1  6  0  0  0
 43129  1  0  0  0  0
 44116  1  0  0  0  0
 45124  1  0  0  0  0
127 46  1  1  0  0  0
 46141  1  0  0  0  0
 47128  1  0  0  0  0
 47143  1  0  0  0  0
 48133  1  0  0  0  0
 48145  1  0  0  0  0
 49138  1  0  0  0  0
 49147  1  0  0  0  0
 50143  1  0  0  0  0
 51145  1  0  0  0  0
 52143  2  0  0  0  0
 53145  2  0  0  0  0
 54147  1  0  0  0  0
 55147  2  0  0  0  0
 56 57  1  0  0  0  0
 56 62  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
 61 63  1  6  0  0  0
 63 64  1  0  0  0  0
 64 66  1  0  0  0  0
 65 68  1  1  0  0  0
 65 70  1  0  0  0  0
 66 72  1  0  0  0  0
 67 69  1  0  0  0  0
 68 73  1  0  0  0  0
 69 71  1  1  0  0  0
 71 74  1  0  0  0  0
 73 80  2  0  0  0  0
 73 81  1  0  0  0  0
 74 76  1  0  0  0  0
 75 77  1  1  0  0  0
 75 82  1  0  0  0  0
 76 85  1  0  0  0  0
 77 83  1  0  0  0  0
 78 79  1  0  0  0  0
 79 84  1  1  0  0  0
 80 86  1  0  0  0  0
 81 87  2  0  0  0  0
 83 90  1  0  0  0  0
 84 88  1  0  0  0  0
 86 91  2  0  0  0  0
 87 91  1  0  0  0  0
 88 94  1  0  0  0  0
 89 92  1  1  0  0  0
 89 96  1  0  0  0  0
 92 97  1  0  0  0  0
 93 95  1  0  0  0  0
 95 98  1  1  0  0  0
 97 99  1  0  0  0  0
 98102  1  0  0  0  0
100105  1  0  0  0  0
100106  1  6  0  0  0
102109  2  0  0  0  0
102110  1  0  0  0  0
103104  1  0  0  0  0
104108  1  0  0  0  0
109114  1  0  0  0  0
110115  2  0  0  0  0
111117  1  0  0  0  0
111124  1  0  0  0  0
112113  1  0  0  0  0
112118  1  0  0  0  0
114119  2  0  0  0  0
115119  1  0  0  0  0
117121  1  0  0  0  0
118125  1  0  0  0  0
120122  1  0  0  0  0
120123  1  0  0  0  0
121128  1  0  0  0  0
122126  1  0  0  0  0
125131  2  0  0  0  0
125132  1  0  0  0  0
126133  1  0  0  0  0
127129  1  0  0  0  0
127130  1  0  0  0  0
130134  1  0  0  0  0
131135  1  0  0  0  0
132137  2  0  0  0  0
134138  1  0  0  0  0
135136  1  0  0  0  0
135139  2  0  0  0  0
136137  1  0  0  0  0
136140  2  0  0  0  0
139142  1  0  0  0  0
140144  1  0  0  0  0
141146  1  0  0  0  0
142144  2  0  0  0  0
146148  2  0  0  0  0
146149  1  0  0  0  0
148150  1  0  0  0  0
149151  2  0  0  0  0
150152  2  0  0  0  0
151152  1  0  0  0  0
M  END
>  <Mol_ID> (721)
723

>  <Formula> (721)
C97H144FN33O19S2

>  <MolWeight> (721)
2159.5193632

>  <Cat> (721)
S9665

>  <Name> (721)
Motixafortide (BL-8040)

>  <Synonyms> (721)
BKT140, TF 14016, 4-fluorobenzoyl, 4F-benzoyl-TN14003, T140

>  <Target> (721)
Apoptosis related,Bcl-2,CDK,CXCR,ERK,MicroRNA

>  <Form> (721)
free base

>  <CAS> (721)
664334-36-5

>  <URL> (721)
http://www.selleckchem.com/products/motixafortide-bl-8040-.html

$$$$

csChFnd80/08072617182D

 12  9  0  0  0  0  0  0  0  0999 V2000
   10.7932    1.4389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.0781    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5031    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2907    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4408    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6533    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  1  1  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  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  1  0  0  0  0
M  END
>  <Mol_ID> (722)
724

>  <Formula> (722)
C5H6Na2O5

>  <MolWeight> (722)
192.07768

>  <Cat> (722)
S1325

>  <Name> (722)
L-2-Hydroxyglutaric acid disodium

>  <Synonyms> (722)
(S)-2-Hydroxyglutaric acid disodium, L-2-Hydroxyglutarate disodium, LGA, L-2HG

>  <Target> (722)
Histone Demethylase

>  <Form> (722)
Disodium

>  <CAS> (722)
63512-50-5

>  <URL> (722)
https://www.selleckchem.com/products/l-2-hydroxyglutaric-acid-disodium.html

$$$$

csChFnd80/08072617182D

 35 34  0  0  0  0  0  0  0  0999 V2000
   11.2073    4.9554    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.8171    3.1418    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   14.4269    1.3284    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3977    3.5553    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   17.0016    0.8377    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.6708    0.0163    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1306    6.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6309    9.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767    9.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8789    5.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5358    4.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7652    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6492    6.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0985    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1885    3.4233    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4457    2.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    0.8864    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9850    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8689    2.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693    6.8035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394    5.4888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    9.0235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    8.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   10.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    8.5552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8458    8.5453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0038    7.2267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2690    7.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5974    6.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499    7.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    5.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    6.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    7.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351    9.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  2  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
 26  8  1  6  0  0  0
 27  9  1  6  0  0  0
 10 30  1  0  0  0  0
 14 34  2  0  0  0  0
 28 21  1  1  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 32  2  0  0  0  0
 22 33  1  0  0  0  0
 23 31  1  0  0  0  0
 23 35  2  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (723)
725

>  <Formula> (723)
C10H13N5Na3O14P3

>  <MolWeight> (723)
589.125913

>  <Cat> (723)
S3084

>  <Name> (723)
Guanosine 5'-triphosphate trisodium salt

>  <Synonyms> (723)
5'-GTP trisodium salt, Guanosine triphosphate, H4GTP

>  <Target> (723)
MicroRNA

>  <Form> (723)
Trisodium salt

>  <CAS> (723)
36051-31-7

>  <URL> (723)
https://www.selleckchem.com/products/guanosine-5-triphosphate-trisodium-salt.html

$$$$

csChFnd80/08072617182D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.4000    0.0000 C   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
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  9 11  1  0  0  0  0
  4  9  2  3  0  0  0
M  CFW  11 B_NG_STER 3
M  END
>  <Mol_ID> (724)
726

>  <Formula> (724)
C6H7N3O3

>  <MolWeight> (724)
169.13808

>  <Cat> (724)
E0351

>  <Name> (724)
NSC232003

>  <Synonyms> (724)
N/A

>  <Target> (724)
E3 Ligase

>  <Form> (724)
Free Base

>  <CAS> (724)
1905453-18-0

>  <URL> (724)
http://www.selleckchem.com/products/nsc232003.html

$$$$

csChFnd80/08072617182D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.8229    4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    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
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.9000    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
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.3000    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
   10.6414    2.8000    0.0000 C   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
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (725)
727

>  <Formula> (725)
C21H18NO4+

>  <MolWeight> (725)
348.37192

>  <Cat> (725)
E0124

>  <Name> (725)
Chelerythrine

>  <Synonyms> (725)
Toddaline, Broussonpapyrine

>  <Target> (725)
Bcl-2,PKC

>  <Form> (725)
Free Base

>  <CAS> (725)
34316-15-9

>  <URL> (725)
http://www.selleckchem.com/products/chelerythrine.html

$$$$

csChFnd80/08072617182D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0623    4.0123    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
    6.0623    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9123    0.0000 C   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
    2.4250    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4123    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  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
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  1 11  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
  3 15  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
  7 19  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (726)
728

>  <Formula> (726)
C10H8O10S3

>  <MolWeight> (726)
384.35952

>  <Cat> (726)
E2403

>  <Name> (726)
¦Æ-Stat (NSC37044)

>  <Target> (726)
PKC

>  <Form> (726)
free base

>  <CAS> (726)
3316-02-7

>  <URL> (726)
http://www.selleckchem.com/products/zeta-stat-nsc37044-.html

$$$$

csChFnd80/08072617182D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.9062    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6936    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9936    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   10.9686    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.7249   10.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   10.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    9.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   12.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    6.2563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.9563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0374    6.9563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3374    8.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 18 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  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> (727)
729

>  <Formula> (727)
C18H24N2O4S

>  <MolWeight> (727)
364.45916

>  <Cat> (727)
S9464

>  <Name> (727)
Tranylcypromine Sulfate

>  <Synonyms> (727)
Parnate

>  <Target> (727)
MAO

>  <Form> (727)
Sulfate

>  <CAS> (727)
13492-01-8

>  <URL> (727)
http://www.selleckchem.com/products/tranylcypromine-sulfate.html

$$$$

csChFnd80/08072617182D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.1890    4.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    4.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    2.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541    1.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    6.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8921    3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4226    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7015    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    7.9956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    2.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4007    3.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9297    1.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132    2.7222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221    1.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0247    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3037    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8783    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4363    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0109    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2899    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  5 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
 10 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  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 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> (728)
730

>  <Formula> (728)
C20H18N6O3

>  <MolWeight> (728)
390.39532

>  <Cat> (728)
E2818

>  <Name> (728)
MARK4 inhibitor 1

>  <Target> (728)
AMPK

>  <Form> (728)
Free base

>  <CAS> (728)
2271081-58-2

>  <URL> (728)
http://www.selleckchem.com/products/mark4-inhibitor-1.html

$$$$

csChFnd80/08072617182D

 37 42  0  0  0  0  0  0  0  0999 V2000
    7.9531    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5531    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2531    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    6.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    8.3150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    5.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117    5.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    4.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    3.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    3.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4531    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4531    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1531    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 26  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
 16 18  1  0  0  0  0
 17 19  1  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
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 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> (729)
731

>  <Formula> (729)
C30H27N5O2

>  <MolWeight> (729)
489.56768

>  <Cat> (729)
S9872

>  <Name> (729)
AG-270

>  <Target> (729)
MAT2A

>  <Form> (729)
Free base

>  <CAS> (729)
2201056-66-6

>  <URL> (729)
https://www.selleckchem.com/products/ag-270.html

$$$$

csChFnd80/08072617182D

 15 12  0  0  0  0  0  0  0  0999 V2000
    2.4250    6.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    5.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    7.6497    0.0000 O   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
    4.8498    6.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    1.4000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (730)
732

>  <Formula> (730)
C6H10KO8

>  <MolWeight> (730)
249.2371

>  <Cat> (730)
E4157

>  <Name> (730)
Hydroxycitric acid (tripotassium hydrate)

>  <Synonyms> (730)
Potassium citrate monohydrate

>  <Target> (730)
ATP citrate lyase;HIF

>  <Form> (730)
Salt

>  <CAS> (730)
6100-05-6

>  <URL> (730)
https://www.selleckchem.com/products/hydroxycitric-acid-tripotassium-hydrate.html

$$$$
WAY-312666
csChFnd80/08072617182D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -1.7828   -0.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448   -0.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828   -1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -0.3931    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3621   -1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -0.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    0.6552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -0.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -0.9069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    1.0724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    1.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000    0.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 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
  7  9  1  0  0  0  0
 12 14  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (731)
733

>  <Formula> (731)
C18H17Cl2N3O4S

>  <MolWeight> (731)
442.31628

>  <Cat> (731)
P3594

>  <Name> (731)
WAY-312666

>  <Synonyms> (731)
N/A

>  <Target> (731)
SIRT3

>  <Form> (731)
free base

>  <CAS> (731)
472980-46-4

>  <URL> (731)
N/A

$$$$
WAY-311318
csChFnd80/08072617182D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.6241    0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    0.3586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1379    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -0.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -0.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586    0.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -0.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    0.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    1.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -2.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -2.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
  9 13  2  0  0  0  0
 16 21  2  0  0  0  0
 20 23  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (732)
734

>  <Formula> (732)
C26H24N2O3

>  <MolWeight> (732)
412.48036

>  <Cat> (732)
P3591

>  <Name> (732)
WAY-311318

>  <Synonyms> (732)
N/A

>  <Target> (732)
HIF prolyl hydroxylasem,IN-LEDGF/p75 inter

>  <Form> (732)
free base

>  <CAS> (732)
333314-79-7

>  <URL> (732)
N/A

$$$$
WAY-312461
csChFnd80/08072617182D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0759   -0.0172    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7931    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -0.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207    0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    1.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -0.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    2.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   -2.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    1.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    2.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    1.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 17 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  1  0  0  0  0
 22 28  2  0  0  0  0
 23 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  2  0  0  0  0
 12 17  1  0  0  0  0
 14 19  1  0  0  0  0
 24 29  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (733)
735

>  <Formula> (733)
C25H22N2O4

>  <MolWeight> (733)
414.45318

>  <Cat> (733)
P3593

>  <Name> (733)
WAY-312461

>  <Synonyms> (733)
N/A

>  <Target> (733)
Wnt/b-catenin, KDM4 histone demethylases a

>  <Form> (733)
free base

>  <CAS> (733)
420827-50-5

>  <URL> (733)
N/A

$$$$
WAY-311581
csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0034   -0.3414    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7517   -0.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379   -0.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379   -1.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    1.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -0.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -0.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -0.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  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 13  2  0  0  0  0
 10 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
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 20 23  2  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
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  1  0  0  0  0
 19 22  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (734)
736

>  <Formula> (734)
C23H25N3O4

>  <MolWeight> (734)
407.4623

>  <Cat> (734)
P3592

>  <Name> (734)
WAY-311581

>  <Synonyms> (734)
N/A

>  <Target> (734)
SIRT3

>  <Form> (734)
free base

>  <CAS> (734)
332125-86-7

>  <URL> (734)
N/A

$$$$
WAY-310766
csChFnd80/08072617182D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.3793    0.2345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586   -0.4828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   -1.1655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    1.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -1.3138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -0.0828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    1.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    2.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -0.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931   -1.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 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 18  1  0  0  0  0
 12 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6  7  1  0  0  0  0
 13 18  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (735)
737

>  <Formula> (735)
C17H28N6O2

>  <MolWeight> (735)
348.44322

>  <Cat> (735)
P3590

>  <Name> (735)
WAY-310766

>  <Synonyms> (735)
N/A

>  <Target> (735)
PKC¦Â,PARP-1

>  <Form> (735)
free base

>  <CAS> (735)
442864-84-8

>  <URL> (735)
N/A

$$$$
WAY-118959-A
csChFnd80/08072617182D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -1.3967    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    0.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -0.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.3886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    0.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158    1.7219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467    0.3594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    1.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -2.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  2  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 17 21  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
  3  5  2  0  0  0  0
 14 11  1  0  0  0  0
  8 10  1  0  0  0  0
 20 17  2  0  0  0  0
M  END
>  <Mol_ID> (736)
738

>  <Formula> (736)
C16H14N4OS2

>  <MolWeight> (736)
342.43856

>  <Cat> (736)
P3545

>  <Name> (736)
WAY-118959-A

>  <Synonyms> (736)
N/A

>  <Target> (736)
others

>  <Form> (736)
free base

>  <CAS> (736)
315703-81-2

>  <URL> (736)
N/A

$$$$
WAY-249486
csChFnd80/08072617182D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.1657    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -0.7513    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    2.1004    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -0.1789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446   -1.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -1.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (737)
739

>  <Formula> (737)
C13H11ClN2O2S

>  <MolWeight> (737)
294.75664

>  <Cat> (737)
P3548

>  <Name> (737)
WAY-249486

>  <Synonyms> (737)
N/A

>  <Target> (737)
HDAC

>  <Form> (737)
free base

>  <CAS> (737)
119730-10-8

>  <URL> (737)
N/A

$$$$
WAY-296712
csChFnd80/08072617182D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.7623   -0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036   -0.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -1.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036    0.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    0.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  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
  9 12  1  0  0  0  0
  9 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
  8 11  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (738)
740

>  <Formula> (738)
C12H10N2O2

>  <MolWeight> (738)
214.22

>  <Cat> (738)
P3560

>  <Name> (738)
WAY-296712

>  <Synonyms> (738)
N/A

>  <Target> (738)
histone deacetylase

>  <Form> (738)
free base

>  <CAS> (738)
88530-99-8

>  <URL> (738)
N/A

$$$$
WAY-297285
csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0759   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -1.2241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -0.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -1.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -1.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724   -0.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -1.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    1.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    1.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448   -2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -1.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    2.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    3.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    3.1138    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
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
  9 13  1  0  0  0  0
 18 19  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (739)
741

>  <Formula> (739)
C19H23N3O3S

>  <MolWeight> (739)
373.46922

>  <Cat> (739)
P3561

>  <Name> (739)
WAY-297285

>  <Synonyms> (739)
N/A

>  <Target> (739)
others

>  <Form> (739)
free base

>  <CAS> (739)
314043-73-7

>  <URL> (739)
N/A

$$$$
WAY-297357
csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -2.4054   -0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    0.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433    0.1384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   -0.2926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502   -1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778    0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532   -0.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -1.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -0.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -0.7133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    1.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    0.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  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
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
  7  8  2  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (740)
742

>  <Formula> (740)
C22H19N3O5

>  <MolWeight> (740)
405.40336

>  <Cat> (740)
P3562

>  <Name> (740)
WAY-297357

>  <Synonyms> (740)
N/A

>  <Target> (740)
SIRT1

>  <Form> (740)
free base

>  <CAS> (740)
312943-99-0

>  <URL> (740)
N/A

$$$$
CL-406156
csChFnd80/08072617182D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -1.8312    1.0047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143   -0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    1.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760    0.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    0.9700    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.7707    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -3.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    1.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -0.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    0.9403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -0.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418    0.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270   -0.6335    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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5  7  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (741)
743

>  <Formula> (741)
C19H22N2O2

>  <MolWeight> (741)
310.39018

>  <Cat> (741)
P3540

>  <Name> (741)
CL-406156

>  <Synonyms> (741)
N/A

>  <Target> (741)
DNA Methyltransferase 1

>  <Form> (741)
free base

>  <CAS> (741)
91324-16-2

>  <URL> (741)
N/A

$$$$
WAY-234636
csChFnd80/08072617182D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -1.3757   -0.0655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -1.6552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -1.0759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -2.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    0.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    1.2862    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0071    0.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    2.2931    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  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  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 12 14  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (742)
744

>  <Formula> (742)
C16H12N4O2

>  <MolWeight> (742)
292.29208

>  <Cat> (742)
P3547

>  <Name> (742)
WAY-234636

>  <Synonyms> (742)
N/A

>  <Target> (742)
Androgen Receptor

>  <Form> (742)
free base

>  <CAS> (742)
55589-09-8

>  <URL> (742)
N/A

$$$$
WAY-298378
csChFnd80/08072617182D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.4030   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -1.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -0.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -1.3174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    0.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901   -0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    1.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    1.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6  7  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (743)
745

>  <Formula> (743)
C12H12N2O3S

>  <MolWeight> (743)
264.30028

>  <Cat> (743)
P3563

>  <Name> (743)
WAY-298378

>  <Synonyms> (743)
N/A

>  <Target> (743)
AMPK

>  <Form> (743)
free base

>  <CAS> (743)
335398-80-6

>  <URL> (743)
N/A

$$$$
WAY-298477
csChFnd80/08072617182D

 32 35  0  0  0  0  0  0  0  0999 V2000
   13.1414    7.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6884    6.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    7.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908    5.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9394    7.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4058    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6775    8.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2038    5.0748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2718    8.3039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775    5.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9669    8.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403    7.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7201    7.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    8.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549    7.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9024    6.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0801    6.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5788    8.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3647    7.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928    8.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1513    6.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3383    6.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1574    7.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213    8.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7933    8.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    7.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    7.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322    8.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109    8.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2463    5.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2146    8.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    8.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  1  1  0  0  0  0
 12 14  1  0  0  0  0
 13  3  1  0  0  0  0
 14 23  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 15  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 18  2  0  0  0  0
 26 17  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  2  0  0  0  0
 29 24  1  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 32 29  1  0  0  0  0
  7  9  1  0  0  0  0
 26 23  2  0  0  0  0
  8  6  1  0  0  0  0
 27 24  2  0  0  0  0
M  END
>  <Mol_ID> (744)
746

>  <Formula> (744)
C23H22N4O5

>  <MolWeight> (744)
434.44458

>  <Cat> (744)
P3564

>  <Name> (744)
WAY-298477

>  <Synonyms> (744)
N/A

>  <Target> (744)
PKC-b II and PKB dual 

>  <Form> (744)
free base

>  <CAS> (744)
1353673-63-8

>  <URL> (744)
N/A

$$$$
WAY-298851
csChFnd80/08072617182D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.1973    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -1.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    2.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    2.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386   -0.1456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -3.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -3.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614    2.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249    2.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -4.3456    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
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (745)
747

>  <Formula> (745)
C15H9ClO3

>  <MolWeight> (745)
272.68316

>  <Cat> (745)
P3565

>  <Name> (745)
WAY-298851

>  <Synonyms> (745)
N/A

>  <Target> (745)
Pim-1,Anti-infection

>  <Form> (745)
free base

>  <CAS> (745)
53391-72-3

>  <URL> (745)
N/A

$$$$
WAY-299178
csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.5172    0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -0.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552   -1.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -0.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379    2.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    2.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172   -1.0897    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.2552    3.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -1.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    0.9724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    1.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241   -1.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034   -1.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448   -1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  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
 21 22  1  0  0  0  0
  5  7  1  0  0  0  0
  9 11  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (746)
748

>  <Formula> (746)
C18H19N3O

>  <MolWeight> (746)
293.36296

>  <Cat> (746)
P3566

>  <Name> (746)
WAY-299178

>  <Synonyms> (746)
N/A

>  <Target> (746)
HDAC

>  <Form> (746)
free base

>  <CAS> (746)
1031349-21-9

>  <URL> (746)
N/A

$$$$
WAY-299510
csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.5862   -0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -0.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862   -0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    0.1483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -0.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586    0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -0.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    0.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828    0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    0.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 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
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (747)
749

>  <Formula> (747)
C16H17N5O2

>  <MolWeight> (747)
311.33848

>  <Cat> (747)
P3567

>  <Name> (747)
WAY-299510

>  <Synonyms> (747)
N/A

>  <Target> (747)
Anti-infection,STAT3

>  <Form> (747)
free base

>  <CAS> (747)
1007998-55-1

>  <URL> (747)
N/A

$$$$
WAY-325090
csChFnd80/08072617182D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.8420    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    0.3263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    0.1679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -0.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    1.4429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -0.3737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -0.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872   -0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3 13  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13 18  1  0  0  0  0
 14  5  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20 16  1  0  0  0  0
 21 20  2  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  2  0  0  0  0
  9  5  2  0  0  0  0
 21 19  1  0  0  0  0
 11 10  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <Mol_ID> (748)
750

>  <Formula> (748)
C19H15N3O2S2

>  <MolWeight> (748)
381.4713

>  <Cat> (748)
P3617

>  <Name> (748)
WAY-325090

>  <Synonyms> (748)
N/A

>  <Target> (748)
microRNA

>  <Form> (748)
free base

>  <CAS> (748)
1008280-11-2

>  <URL> (748)
N/A

$$$$
CL-414715
csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7960    0.4386    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7960    1.9714    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2621   -0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427    2.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    2.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    1.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    1.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -1.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427    3.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -2.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   -1.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196    2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733    2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    4.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627    1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627    4.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 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
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (749)
751

>  <Formula> (749)
C15H15N3O4

>  <MolWeight> (749)
301.2973

>  <Cat> (749)
P3541

>  <Name> (749)
CL-414715

>  <Synonyms> (749)
N/A

>  <Target> (749)
EZH2

>  <Form> (749)
free base

>  <CAS> (749)
107392-68-7

>  <URL> (749)
N/A

$$$$
CL-418030
csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -0.0426   -1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -2.7684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -1.6825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -2.9227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -0.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    1.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    2.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373    2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    2.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911    3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    3.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6  7  2  0  0  0  0
  2  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3  4  1  0  0  0  0
 15 18  1  0  0  0  0
  1  9  2  0  0  0  0
 18 19  1  0  0  0  0
  9  6  1  0  0  0  0
 18 20  2  0  0  0  0
  4  5  2  0  0  0  0
 19 21  2  0  0  0  0
  4 10  1  0  0  0  0
 21 22  1  0  0  0  0
  5  1  1  0  0  0  0
 22 23  2  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
  1  2  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (750)
752

>  <Formula> (750)
C19H20N4OS

>  <MolWeight> (750)
352.4533

>  <Cat> (750)
P3542

>  <Name> (750)
CL-418030

>  <Synonyms> (750)
N/A

>  <Target> (750)
MLL protein and menin interaction,P2Y12 re

>  <Form> (750)
free base

>  <CAS> (750)
1093748-54-9

>  <URL> (750)
N/A

$$$$
GI-558744
csChFnd80/08072617182D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -1.5761   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554   -1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    1.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -1.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    1.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -1.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   -0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (751)
753

>  <Formula> (751)
C14H9NO3

>  <MolWeight> (751)
239.22616

>  <Cat> (751)
P3543

>  <Name> (751)
GI-558744

>  <Synonyms> (751)
N/A

>  <Target> (751)
HIF PHD,Anti-infection

>  <Form> (751)
free base

>  <CAS> (751)
1164452-80-5

>  <URL> (751)
N/A

$$$$
WAY-223539
csChFnd80/08072617182D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.5686    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    1.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    2.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -1.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824   -2.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410    0.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -0.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -1.0876    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
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6  9  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (752)
754

>  <Formula> (752)
C14H15NO4

>  <MolWeight> (752)
261.2732

>  <Cat> (752)
P3546

>  <Name> (752)
WAY-223539

>  <Synonyms> (752)
N/A

>  <Target> (752)
BRD4

>  <Form> (752)
free base

>  <CAS> (752)
13729-79-8

>  <URL> (752)
N/A

$$$$
WAY-299582
csChFnd80/08072617182D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.1722    0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    0.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -0.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    1.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    1.1795    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -0.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -1.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    1.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -2.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 12  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (753)
755

>  <Formula> (753)
C8H12FN5O

>  <MolWeight> (753)
213.2121832

>  <Cat> (753)
P3568

>  <Name> (753)
WAY-299582

>  <Synonyms> (753)
N/A

>  <Target> (753)
KDM5A

>  <Form> (753)
free base

>  <CAS> (753)
118121-89-4

>  <URL> (753)
N/A

$$$$
WAY-299727
csChFnd80/08072617182D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.0583  -19.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583  -18.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833  -19.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083  -20.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833  -19.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083  -20.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750  -20.3042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792  -18.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542  -20.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792  -18.1667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875  -19.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500  -19.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292  -21.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125  -18.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917  -20.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333  -17.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417  -18.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417  -18.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167  -19.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833  -18.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250  -20.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125  -18.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083  -19.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0333  -20.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 11  2  0  0  0  0
 17  2  1  0  0  0  0
 18 20  2  0  0  0  0
 19 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21  5  1  0  0  0  0
 22  6  1  0  0  0  0
 23  8  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  2  0  0  0  0
  5  6  2  0  0  0  0
 24 25  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
>  <Mol_ID> (754)
756

>  <Formula> (754)
C18H15N3O3S

>  <MolWeight> (754)
353.395

>  <Cat> (754)
P3569

>  <Name> (754)
WAY-299727

>  <Synonyms> (754)
N/A

>  <Target> (754)
histone deacetylase

>  <Form> (754)
free base

>  <CAS> (754)
332169-78-5

>  <URL> (754)
N/A

$$$$
WAY-299788
csChFnd80/08072617182D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.3690   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -0.3617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    0.5176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    0.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -0.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    0.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724   -0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    0.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -0.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  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
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
  5  7  2  0  0  0  0
  9 11  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (755)
757

>  <Formula> (755)
C12H18N6O2

>  <MolWeight> (755)
278.31032

>  <Cat> (755)
P3570

>  <Name> (755)
WAY-299788

>  <Synonyms> (755)
N/A

>  <Target> (755)
PARP

>  <Form> (755)
free base

>  <CAS> (755)
50693-74-8

>  <URL> (755)
N/A

$$$$
WAY-299838
csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.8176    1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    1.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    1.3514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142   -0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9176    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280    0.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306   -1.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479   -2.2969    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 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  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 10  2  0  0  0  0
 12 14  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (756)
758

>  <Formula> (756)
C18H19IN2O2

>  <MolWeight> (756)
422.26013

>  <Cat> (756)
P3571

>  <Name> (756)
WAY-299838

>  <Synonyms> (756)
N/A

>  <Target> (756)
HIF-1 

>  <Form> (756)
free base

>  <CAS> (756)
333357-56-5

>  <URL> (756)
N/A

$$$$
WAY-300386
csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.6724   -0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -1.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -2.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724   -2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345   -1.0793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931   -1.7379    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.3931    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -2.4793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    0.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    0.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    1.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7448    2.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069    1.4793    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
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
  6  7  1  0  0  0  0
  9 11  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (757)
759

>  <Formula> (757)
C18H19N3O

>  <MolWeight> (757)
293.36296

>  <Cat> (757)
P3572

>  <Name> (757)
WAY-300386

>  <Synonyms> (757)
N/A

>  <Target> (757)
HDAC8,matrix metalloprotease,Anti-infectio

>  <Form> (757)
free base

>  <CAS> (757)
125009-81-6

>  <URL> (757)
N/A

$$$$
WAY-300488
csChFnd80/08072617182D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.0341   -0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -0.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511   -0.6073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -1.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
 12  9  2  0  0  0  0
 10  8  1  0  0  0  0
  8 11  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
  5  4  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
>  <Mol_ID> (758)
760

>  <Formula> (758)
C11H12N2S

>  <MolWeight> (758)
204.29138

>  <Cat> (758)
P3573

>  <Name> (758)
WAY-300488

>  <Synonyms> (758)
N/A

>  <Target> (758)
Sirtuin,Nrf2,glucokinase,antiviral

>  <Form> (758)
free base

>  <CAS> (758)
299953-94-9

>  <URL> (758)
N/A

$$$$
WAY-300662
csChFnd80/08072617182D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.7583    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    0.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -0.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    0.9551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963    0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -1.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963   -0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204    1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    0.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175   -0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658   -1.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    0.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   -1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.9240    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9658   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -1.6173    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
  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
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 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
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
  7  8  2  0  0  0  0
 11 14  2  0  0  0  0
 15 16  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (759)
761

>  <Formula> (759)
C20H12Cl2N2O2S

>  <MolWeight> (759)
415.29248

>  <Cat> (759)
P3574

>  <Name> (759)
WAY-300662

>  <Synonyms> (759)
N/A

>  <Target> (759)
Aurora Kinase

>  <Form> (759)
free base

>  <CAS> (759)
327051-69-4

>  <URL> (759)
N/A

$$$$
WAY-389228
csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
   12.9542   -7.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -5.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9792   -9.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9917  -10.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500   -3.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9542   -7.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9500   -3.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9417   -5.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9875  -10.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417   -3.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542    1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9667   -9.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417   -0.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0042  -12.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -5.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0000  -12.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0167  -14.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0125  -14.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 11 14  1  0  0  0  0
 12  3  2  0  0  0  0
 13  4  2  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 16  2  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 19 11  1  0  0  0  0
 20 23  2  0  0  0  0
 21 17  2  0  0  0  0
 22 19  2  0  0  0  0
 23 18  1  0  0  0  0
 11  6  2  0  0  0  0
 22 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (760)
762

>  <Formula> (760)
C18H18N2O3

>  <MolWeight> (760)
310.34712

>  <Cat> (760)
P3638

>  <Name> (760)
WAY-389228

>  <Synonyms> (760)
N/A

>  <Target> (760)
others

>  <Form> (760)
free base

>  <CAS> (760)
300860-39-3

>  <URL> (760)
N/A

$$$$
WAY-389891
csChFnd80/08072617182D

 30 32  0  0  0  0  0  0  0  0999 V2000
   10.7292   -6.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4000   -6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -4.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -5.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.8875  -10.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042   -7.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8500   -7.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1000   -9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6375   -8.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4167   -4.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5875   -7.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2167  -10.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3500  -11.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6667   -5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3875   -5.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7542   -9.2167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0167  -11.9375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9625   -8.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4542  -12.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1292  -12.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0000  -11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -6.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750   -6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  9  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  2  0  0  0  0
 12  3  2  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
 15  5  1  0  0  0  0
 16  8  2  0  0  0  0
 17  5  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 21 22  2  0  0  0  0
 22 14  1  0  0  0  0
 23 13  2  0  0  0  0
 24 15  2  0  0  0  0
 25 15  1  0  0  0  0
 26 17  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  2  0  0  0  0
 30 29  1  0  0  0  0
  5  4  1  0  0  0  0
 28 30  2  0  0  0  0
 23 21  1  0  0  0  0
M  END
>  <Mol_ID> (761)
763

>  <Formula> (761)
C22H23ClFN3O3

>  <MolWeight> (761)
431.8877232

>  <Cat> (761)
P3639

>  <Name> (761)
WAY-389891

>  <Synonyms> (761)
N/A

>  <Target> (761)
Rtt109

>  <Form> (761)
free base

>  <CAS> (761)
327091-55-4

>  <URL> (761)
N/A

$$$$
WAY-302914
csChFnd80/08072617182D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.2034    0.3172    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8276   -0.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690    0.6345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -0.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621    1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    1.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -0.9069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -0.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034   -2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0310    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690   -2.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724    1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  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 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  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
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  2  0  0  0  0
  7  9  1  0  0  0  0
 11 14  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (762)
764

>  <Formula> (762)
C22H25N3O2

>  <MolWeight> (762)
363.4528

>  <Cat> (762)
P3576

>  <Name> (762)
WAY-302914

>  <Synonyms> (762)
N/A

>  <Target> (762)
others

>  <Form> (762)
free base

>  <CAS> (762)
313378-68-6

>  <URL> (762)
N/A

$$$$
WAY-303382
csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -0.2034   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -0.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    0.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    0.4690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    1.1069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    1.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    1.7241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    1.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 19 20  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (763)
765

>  <Formula> (763)
C19H21N5O

>  <MolWeight> (763)
335.40294

>  <Cat> (763)
P3578

>  <Name> (763)
WAY-303382

>  <Synonyms> (763)
N/A

>  <Target> (763)
STAT

>  <Form> (763)
free base

>  <CAS> (763)
487035-73-4

>  <URL> (763)
N/A

$$$$
WAY-303388
csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.2125    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    1.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    1.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    2.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    1.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    2.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    1.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    0.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  2  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 19  2  0  0  0  0
 22 18  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  2  0  0  0  0
 22 21  1  0  0  0  0
M  END
>  <Mol_ID> (764)
766

>  <Formula> (764)
C14H12N4O4

>  <MolWeight> (764)
300.26948

>  <Cat> (764)
P3579

>  <Name> (764)
WAY-303388

>  <Synonyms> (764)
N/A

>  <Target> (764)
EZH2

>  <Form> (764)
free base

>  <CAS> (764)
499210-92-3

>  <URL> (764)
N/A

$$$$
WAY-304388
csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.3266   -2.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -1.3522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    0.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126   -1.3522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  2  6  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
 25  7  1  0  0  0  0
  5 24  1  0  0  0  0
 25 12  1  0  0  0  0
  8  9  2  0  0  0  0
 13  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 13  2  0  0  0  0
 10 12  2  0  0  0  0
 12 11  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 21 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 21 20  1  0  0  0  0
 13 22  1  0  0  0  0
 22 14  1  0  0  0  0
 14 23  2  0  0  0  0
 25 24  2  0  0  0  0
M  END
>  <Mol_ID> (765)
767

>  <Formula> (765)
C21H17N3O

>  <MolWeight> (765)
327.37918

>  <Cat> (765)
P3580

>  <Name> (765)
WAY-304388

>  <Synonyms> (765)
N/A

>  <Target> (765)
sirtuin,histone acetyl transferase

>  <Form> (765)
free base

>  <CAS> (765)
305357-89-5

>  <URL> (765)
N/A

$$$$
WAY-304405
csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.2103    0.6724    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4414    0.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    1.3241    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.5138   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -0.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -1.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138   -1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -2.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 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
  5  9  1  0  0  0  0
 16 19  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (766)
768

>  <Formula> (766)
C19H19NO2

>  <MolWeight> (766)
293.35966

>  <Cat> (766)
P3581

>  <Name> (766)
WAY-304405

>  <Synonyms> (766)
N/A

>  <Target> (766)
STAT,Plasmodium falciparum Equilibrative N

>  <Form> (766)
free base

>  <CAS> (766)
1351505-59-3

>  <URL> (766)
N/A

$$$$
WAY-304544
csChFnd80/08072617182D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.1655    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -0.2034    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3759   -0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -0.8276    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2897   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -0.8276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -1.1414    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2897   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -0.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    1.6759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -2.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -2.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    2.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  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
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (767)
769

>  <Formula> (767)
C15H16N2O3

>  <MolWeight> (767)
272.29914

>  <Cat> (767)
P3582

>  <Name> (767)
WAY-304544

>  <Synonyms> (767)
N/A

>  <Target> (767)
sirtuin

>  <Form> (767)
free base

>  <CAS> (767)
347362-65-6

>  <URL> (767)
N/A

$$$$
WAY-304671
csChFnd80/08072617182D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.2522   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -0.9585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    1.1587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512    0.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    1.0277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -0.3033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271   -0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  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
 14 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
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
  5  7  2  0  0  0  0
  8 10  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (768)
770

>  <Formula> (768)
C16H9ClN2OS2

>  <MolWeight> (768)
344.83846

>  <Cat> (768)
P3583

>  <Name> (768)
WAY-304671

>  <Synonyms> (768)
N/A

>  <Target> (768)
SMYD3

>  <Form> (768)
free base

>  <CAS> (768)
330837-95-1

>  <URL> (768)
N/A

$$$$
WAY-305238
csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.4414   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -1.3483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552   -1.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759   -1.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -0.2483    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -0.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -1.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552   -0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586   -0.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 10  1  0  0  0  0
 12 16  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (769)
771

>  <Formula> (769)
C18H19N3O4S

>  <MolWeight> (769)
373.42616

>  <Cat> (769)
P3584

>  <Name> (769)
WAY-305238

>  <Synonyms> (769)
N/A

>  <Target> (769)
parp1

>  <Form> (769)
free base

>  <CAS> (769)
442648-52-4

>  <URL> (769)
N/A

$$$$
WAY-305341
csChFnd80/08072617182D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.6343   -0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -1.8207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -1.2862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    0.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    2.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    0.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    0.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2726    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485    0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -1.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 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
  7  9  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (770)
772

>  <Formula> (770)
C15H15N3O3S

>  <MolWeight> (770)
317.3629

>  <Cat> (770)
P3585

>  <Name> (770)
WAY-305341

>  <Synonyms> (770)
N/A

>  <Target> (770)
HDAC

>  <Form> (770)
free base

>  <CAS> (770)
353781-42-7

>  <URL> (770)
N/A

$$$$
WAY-383515
csChFnd80/08072617182D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.1151   -0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703    0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    0.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -0.4105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -3.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324   -1.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    0.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366   -1.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -0.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496    1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    3.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    2.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (771)
773

>  <Formula> (771)
C17H18N2O3S

>  <MolWeight> (771)
330.40142

>  <Cat> (771)
P3636

>  <Name> (771)
WAY-383515

>  <Synonyms> (771)
N/A

>  <Target> (771)
BRD4

>  <Form> (771)
free base

>  <CAS> (771)
304685-40-3

>  <URL> (771)
N/A

$$$$
WAY-305857
csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.1826    1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    1.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -0.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929   -0.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826    1.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -1.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860   -0.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -3.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -3.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -4.1965    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  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
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 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
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5  7  2  0  0  0  0
  9 13  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (772)
774

>  <Formula> (772)
C15H24N6O2

>  <MolWeight> (772)
320.39006

>  <Cat> (772)
P3586

>  <Name> (772)
WAY-305857

>  <Synonyms> (772)
N/A

>  <Target> (772)
PKC¦Â, PARP-1 

>  <Form> (772)
free base

>  <CAS> (772)
313471-52-2

>  <URL> (772)
N/A

$$$$
WAY-324197
csChFnd80/08072617182D

 24 28  0  0  0  0  0  0  0  0999 V2000
    4.8875   -6.4500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1375   -6.0375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4167   -7.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -7.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -6.4667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1667   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042   -6.0167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1167   -5.1792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6500   -7.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -5.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -8.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042   -5.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -8.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167   -9.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -9.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500   -8.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -6.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -5.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14 15  1  0  0  0  0
 15  7  1  0  0  0  0
 16  6  1  0  0  0  0
 17 12  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 13  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  2  0  0  0  0
 24 22  2  0  0  0  0
  8 10  1  0  0  0  0
  3  5  1  0  0  0  0
  8 14  1  0  0  0  0
 18 16  2  0  0  0  0
 24 23  1  0  0  0  0
M  END
>  <Mol_ID> (773)
775

>  <Formula> (773)
C21H22N2O

>  <MolWeight> (773)
318.41218

>  <Cat> (773)
P3613

>  <Name> (773)
WAY-324197

>  <Synonyms> (773)
N/A

>  <Target> (773)
SIRT2

>  <Form> (773)
free base

>  <CAS> (773)
1005095-06-6

>  <URL> (773)
N/A

$$$$
WAY-385602
csChFnd80/08072617182D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.4042   -5.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -4.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -4.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -5.4667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2292   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -5.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -3.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -6.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7292   -6.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -5.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042   -6.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -5.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417   -6.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -6.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542   -5.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -7.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042   -5.0167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -7.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -8.1167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1500   -7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625   -5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -4.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9667   -7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3792   -6.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
 10  3  2  0  0  0  0
 11 13  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  2  0  0  0  0
 16  7  1  0  0  0  0
 17  7  2  0  0  0  0
 18  5  1  0  0  0  0
 19 21  2  0  0  0  0
 20 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 25 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 24  2  0  0  0  0
 28 27  1  0  0  0  0
  4  5  1  0  0  0  0
 22 19  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (774)
776

>  <Formula> (774)
C20H19ClFN3O3

>  <MolWeight> (774)
403.8345632

>  <Cat> (774)
P3637

>  <Name> (774)
WAY-385602

>  <Synonyms> (774)
N/A

>  <Target> (774)
fungal histone acetyltransferase Rtt109

>  <Form> (774)
free base

>  <CAS> (774)
722478-59-3

>  <URL> (774)
N/A

$$$$
WL-164379
csChFnd80/08072617182D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.5157   -3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -1.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -3.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497   -4.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330   -1.2463    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1386   -3.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1758   -1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -2.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5151   -1.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    0.3224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871   -2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249    0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813    1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185   -0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191    1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8066    0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852   -3.4723    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
  6  9  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  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  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (775)
777

>  <Formula> (775)
C19H21N3OS2

>  <MolWeight> (775)
371.51954

>  <Cat> (775)
P3676

>  <Name> (775)
WL-164379

>  <Synonyms> (775)
N/A

>  <Target> (775)
STAT3

>  <Form> (775)
free base

>  <CAS> (775)
311762-65-9

>  <URL> (775)
N/A

$$$$
WAY-308264
csChFnd80/08072617182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.7414    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    0.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897    0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -0.2414    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0414   -0.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103    0.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -0.5517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000   -0.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    0.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207   -0.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    0.2793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  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
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (776)
778

>  <Formula> (776)
C14H14N4O2S

>  <MolWeight> (776)
302.35156

>  <Cat> (776)
P3587

>  <Name> (776)
WAY-308264

>  <Synonyms> (776)
N/A

>  <Target> (776)
histone acetyltransferase

>  <Form> (776)
free base

>  <CAS> (776)
364624-08-8

>  <URL> (776)
N/A

$$$$
WAY-309229-A
csChFnd80/08072617182D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.7172   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -0.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -1.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    0.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -0.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -1.8276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -1.8276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -1.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172    2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    2.2793    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  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  2  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
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (777)
779

>  <Formula> (777)
C14H13N3OS

>  <MolWeight> (777)
271.33752

>  <Cat> (777)
P3589

>  <Name> (777)
WAY-309229-A

>  <Synonyms> (777)
N/A

>  <Target> (777)
EGFR

>  <Form> (777)
free base

>  <CAS> (777)
799800-65-0

>  <URL> (777)
N/A

$$$$
WAY-353519
csChFnd80/08072617182D

 28 31  0  0  0  0  0  0  0  0999 V2000
   12.8042  -11.0042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417   -7.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1250   -8.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417   -9.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7167  -10.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6417   -9.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2625  -10.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4375   -7.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4375   -8.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6917   -9.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2125  -10.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8792  -11.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3375  -11.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1167  -10.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5250  -11.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7042   -9.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7917   -9.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2125   -8.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2667   -8.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250   -9.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5167   -8.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5417  -10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -8.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -7.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0000   -9.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5375   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  4  7  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7 11  1  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
 13  1  2  0  0  0  0
 14  1  2  0  0  0  0
 15  7  2  0  0  0  0
 16  6  1  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  2  0  0  0  0
 21  9  2  0  0  0  0
 22 10  2  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28 23  1  0  0  0  0
 11 19  2  0  0  0  0
 27 28  1  0  0  0  0
  9 10  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (778)
780

>  <Formula> (778)
C20H21N3O3S2

>  <MolWeight> (778)
415.52904

>  <Cat> (778)
P3629

>  <Name> (778)
WAY-353519

>  <Synonyms> (778)
N/A

>  <Target> (778)
sirtuin

>  <Form> (778)
free base

>  <CAS> (778)
690247-68-8

>  <URL> (778)
N/A

$$$$
WAY-354875
csChFnd80/08072617182D

 25 29  0  0  0  0  0  0  0  0999 V2000
    6.7667   -7.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542   -6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5167   -7.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667   -7.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   -6.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000   -6.1792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -7.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -6.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292   -6.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -7.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -8.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -6.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -9.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -7.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4417   -8.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500   -9.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3667   -9.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -8.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -8.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -7.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -8.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  2  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 13  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 24  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
  7  8  1  0  0  0  0
  6  5  1  0  0  0  0
 18 19  2  0  0  0  0
 14 11  2  0  0  0  0
 23 22  2  0  0  0  0
M  END
>  <Mol_ID> (779)
781

>  <Formula> (779)
C17H9FN4O2S

>  <MolWeight> (779)
352.3423632

>  <Cat> (779)
P3631

>  <Name> (779)
WAY-354875

>  <Synonyms> (779)
N/A

>  <Target> (779)
SIRT1

>  <Form> (779)
free base

>  <CAS> (779)
720672-18-4

>  <URL> (779)
N/A

$$$$
WAY-359061
csChFnd80/08072617182D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.4542  -10.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -9.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042   -9.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292  -10.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542  -10.1042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792  -11.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292  -11.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042  -10.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -9.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542  -10.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -8.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -8.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042   -8.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042  -12.0500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5042  -12.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542  -12.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792  -12.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042  -13.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792  -12.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542  -13.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4 10  1  0  0  0  0
  5  2  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  2  2  0  0  0  0
 12 11  1  0  0  0  0
 13  3  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 12  9  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (780)
782

>  <Formula> (780)
C15H13ClN2OS

>  <MolWeight> (780)
304.79452

>  <Cat> (780)
P3633

>  <Name> (780)
WAY-359061

>  <Synonyms> (780)
N/A

>  <Target> (780)
microRNA

>  <Form> (780)
free base

>  <CAS> (780)
307509-59-7

>  <URL> (780)
N/A

$$$$
WAY-380064-A
csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.7042   -2.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -2.5292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.0208   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -2.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -1.2875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -1.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500   -2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667   -2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12  9  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 18  8  1  0  0  0  0
 19  2  1  0  0  0  0
 20 10  1  0  0  0  0
 21  4  1  0  0  0  0
 22 19  2  0  0  0  0
 23 21  2  0  0  0  0
  4  2  2  0  0  0  0
 22 23  1  0  0  0  0
 13  9  2  0  0  0  0
M  END
>  <Mol_ID> (781)
783

>  <Formula> (781)
C19H22ClNO2

>  <MolWeight> (781)
331.83648

>  <Cat> (781)
P3634

>  <Name> (781)
WAY-380064-A

>  <Synonyms> (781)
N/A

>  <Target> (781)
PRMT5

>  <Form> (781)
free base

>  <CAS> (781)
380192-76-7

>  <URL> (781)
N/A

$$$$
WAY-382052
csChFnd80/08072617182D

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.7375   -7.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3125   -8.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4292   -8.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -6.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167   -7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9917   -9.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917   -9.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6500   -8.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7750   -8.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625   -8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500   -6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4375  -10.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3375   -9.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3292   -7.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375   -8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4417   -9.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4375   -7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750   -7.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0000   -8.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 16  2  0  0  0  0
 20 18  1  0  0  0  0
 19 15  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (782)
784

>  <Formula> (782)
C17H18N2O

>  <MolWeight> (782)
266.33762

>  <Cat> (782)
P3635

>  <Name> (782)
WAY-382052

>  <Synonyms> (782)
N/A

>  <Target> (782)
microRNA

>  <Form> (782)
free base

>  <CAS> (782)
536713-36-7

>  <URL> (782)
N/A

$$$$
WAY-616361
csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.9958   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -2.1667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -0.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -3.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    1.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    2.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -0.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    3.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    3.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7 14  1  0  0  0  0
  8  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10 13  2  0  0  0  0
 11  7  2  0  0  0  0
 12  5  1  0  0  0  0
 13 15  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
  5  3  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (783)
785

>  <Formula> (783)
C17H16N4O2

>  <MolWeight> (783)
308.33454

>  <Cat> (783)
P3654

>  <Name> (783)
WAY-616361

>  <Synonyms> (783)
N/A

>  <Target> (783)
ARTD3,PARP-1

>  <Form> (783)
free base

>  <CAS> (783)
730949-09-4

>  <URL> (783)
N/A

$$$$
WL-231219
csChFnd80/08072617182D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.2908   -0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908    0.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   -1.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801   -0.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801    0.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    0.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715    0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    1.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (784)
786

>  <Formula> (784)
C10H12N4O2

>  <MolWeight> (784)
220.22788

>  <Cat> (784)
P3677

>  <Name> (784)
WL-231219

>  <Synonyms> (784)
N/A

>  <Target> (784)
HDAC

>  <Form> (784)
free base

>  <CAS> (784)
842955-63-9

>  <URL> (784)
N/A

$$$$
WAY-623944
csChFnd80/08072617182D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.3792   -4.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    3.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -3.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -4.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292   -5.0917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    2.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    0.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -2.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -1.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    4.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    3.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583    5.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  2  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 24  2  0  0  0  0
 15 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  2  0  0  0  0
 22 16  2  0  0  0  0
 23 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25  2  1  0  0  0  0
 26 23  1  0  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 29 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  2  0  0  0  0
 18 17  2  0  0  0  0
 10  7  2  0  0  0  0
  5  4  2  0  0  0  0
  8  2  1  0  0  0  0
 30 27  2  0  0  0  0
M  END
>  <Mol_ID> (785)
787

>  <Formula> (785)
C23H20N4O3S

>  <MolWeight> (785)
432.4949

>  <Cat> (785)
P3657

>  <Name> (785)
WAY-623944

>  <Synonyms> (785)
N/A

>  <Target> (785)
microRNA

>  <Form> (785)
free base

>  <CAS> (785)
438599-31-6

>  <URL> (785)
N/A

$$$$
WAY-643116
csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.5083    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    1.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -0.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -0.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    1.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -1.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    1.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    3.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    3.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 15  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  2  0  0  0  0
  6  4  2  0  0  0  0
 23 19  2  0  0  0  0
 24 21  1  0  0  0  0
M  END
>  <Mol_ID> (786)
788

>  <Formula> (786)
C18H20N6

>  <MolWeight> (786)
320.3916

>  <Cat> (786)
P3669

>  <Name> (786)
WAY-643116

>  <Synonyms> (786)
N/A

>  <Target> (786)
microRNA

>  <Form> (786)
free base

>  <CAS> (786)
850020-01-8

>  <URL> (786)
N/A

$$$$
WAY-334681-A
csChFnd80/08072617182D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.3500   -4.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -3.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500   -5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167   -4.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -5.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -5.4167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000   -2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2417   -3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -2.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 15  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 19  9  2  0  0  0  0
 20 16  1  0  0  0  0
 21 23  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 24 22  1  0  0  0  0
  6  5  1  0  0  0  0
  7 10  1  0  0  0  0
 16 18  2  0  0  0  0
 21 12  1  0  0  0  0
M  END
>  <Mol_ID> (787)
789

>  <Formula> (787)
C17H15N5OS

>  <MolWeight> (787)
337.3989

>  <Cat> (787)
P3620

>  <Name> (787)
WAY-334681-A

>  <Synonyms> (787)
N/A

>  <Target> (787)
STAT3

>  <Form> (787)
free base

>  <CAS> (787)
736950-05-3

>  <URL> (787)
N/A

$$$$
WAY-334725
csChFnd80/08072617182D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.4750   -4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792   -4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -5.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250   -2.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500   -2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000   -5.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -3.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -5.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3875   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6125   -0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 18  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
  8  9  1  0  0  0  0
  7  6  1  0  0  0  0
 19 17  2  0  0  0  0
M  END
>  <Mol_ID> (788)
790

>  <Formula> (788)
C16H18N2O2

>  <MolWeight> (788)
270.32632

>  <Cat> (788)
P3621

>  <Name> (788)
WAY-334725

>  <Synonyms> (788)
N/A

>  <Target> (788)
microRNA

>  <Form> (788)
free base

>  <CAS> (788)
742116-35-4

>  <URL> (788)
N/A

$$$$
WAY-625138
csChFnd80/08072617182D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.1583   -1.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -1.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -2.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    2.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667    2.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -3.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -3.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -2.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -3.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  2  0  0  0  0
  6  9  1  0  0  0  0
  7  2  2  0  0  0  0
  8  2  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  2  0  0  0  0
 14 21  1  0  0  0  0
 15  7  1  0  0  0  0
 16  3  1  0  0  0  0
 17  3  1  0  0  0  0
 18 13  1  0  0  0  0
 19  7  1  0  0  0  0
 20 11  1  0  0  0  0
 21 17  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 14 22  1  0  0  0  0
 18 15  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (789)
791

>  <Formula> (789)
C21H30N2O5S

>  <MolWeight> (789)
422.5383

>  <Cat> (789)
P3658

>  <Name> (789)
WAY-625138

>  <Synonyms> (789)
N/A

>  <Target> (789)
microRNA

>  <Form> (789)
free base

>  <CAS> (789)
756865-61-9

>  <URL> (789)
N/A

$$$$
WAY-273429
csChFnd80/08072617182D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -3.1500    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    2.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    1.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458    2.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    1.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    3.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    4.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    5.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    4.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 17  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
  8  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (790)
792

>  <Formula> (790)
C11H8BrN5

>  <MolWeight> (790)
290.11872

>  <Cat> (790)
P3557

>  <Name> (790)
WAY-273429

>  <Synonyms> (790)
N/A

>  <Target> (790)
AMPK

>  <Form> (790)
free base

>  <CAS> (790)
525607-71-0

>  <URL> (790)
N/A

$$$$
WAY-273431
csChFnd80/08072617182D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -3.1500    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    2.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    1.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458    2.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    1.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    3.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    4.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    4.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    3.6833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
  8  5  1  0  0  0  0
 10  6  1  0  0  0  0
 17 13  2  0  0  0  0
M  END
>  <Mol_ID> (791)
793

>  <Formula> (791)
C11H8FN5

>  <MolWeight> (791)
229.2131232

>  <Cat> (791)
P3558

>  <Name> (791)
WAY-273431

>  <Synonyms> (791)
N/A

>  <Target> (791)
AMPK

>  <Form> (791)
free base

>  <CAS> (791)
525608-36-0

>  <URL> (791)
N/A

$$$$
WAY-277306
csChFnd80/08072617182D

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.2684    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    1.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -1.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434   -0.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -1.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    2.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -2.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -2.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024    2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -3.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  2  0  0  0  0
 11  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14  8  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 23  1  0  0  0  0
  5  6  1  0  0  0  0
 10 12  1  0  0  0  0
 15 14  1  0  0  0  0
 22 24  2  0  0  0  0
 17 21  2  0  0  0  0
M  END
>  <Mol_ID> (792)
794

>  <Formula> (792)
C19H15N5

>  <MolWeight> (792)
313.3559

>  <Cat> (792)
P3559

>  <Name> (792)
WAY-277306

>  <Synonyms> (792)
N/A

>  <Target> (792)
EZH2

>  <Form> (792)
free base

>  <CAS> (792)
763096-21-5

>  <URL> (792)
N/A

$$$$
WAY-335492
csChFnd80/08072617182D

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.4792   -2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -2.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792   -3.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7667   -3.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   -3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000   -2.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -3.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -4.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000   -2.5667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   -4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -5.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167   -4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917    0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  2  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
  5  6  1  0  0  0  0
 21 15  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
>  <Mol_ID> (793)
795

>  <Formula> (793)
C20H27FN2O2

>  <MolWeight> (793)
346.4389832

>  <Cat> (793)
P3622

>  <Name> (793)
WAY-335492

>  <Synonyms> (793)
N/A

>  <Target> (793)
microRNA

>  <Form> (793)
free base

>  <CAS> (793)
786725-13-1

>  <URL> (793)
N/A

$$$$
WAY-629450-A
csChFnd80/08072617182D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.5684    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -1.5770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420    2.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    2.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592   -0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063   -0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925   -0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891   -2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972   -0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (794)
796

>  <Formula> (794)
C16H17NO

>  <MolWeight> (794)
239.31228

>  <Cat> (794)
P3659

>  <Name> (794)
WAY-629450-A

>  <Synonyms> (794)
N/A

>  <Target> (794)
HDAC

>  <Form> (794)
free base

>  <CAS> (794)
851901-67-2

>  <URL> (794)
N/A

$$$$
CL-224747
csChFnd80/08072617182D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.0408   -0.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    0.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -0.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -0.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    0.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    0.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    0.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (795)
797

>  <Formula> (795)
C9H8N2O

>  <MolWeight> (795)
160.17262

>  <Cat> (795)
P3539

>  <Name> (795)
CL-224747

>  <Synonyms> (795)
N/A

>  <Target> (795)
PARP

>  <Form> (795)
free base

>  <CAS> (795)
802981-45-9

>  <URL> (795)
N/A

$$$$
WAY-339491
csChFnd80/08072617182D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.5708    6.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    6.3375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833    6.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4708    7.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7042    6.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    5.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    5.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    4.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2833    1.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    1.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    6.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833    8.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    6.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1042    7.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9958    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917    8.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  8  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8 13  1  0  0  0  0
  9  1  1  0  0  0  0
 10  4  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 15  5  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 18 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21  9  1  0  0  0  0
 22  6  2  0  0  0  0
 23 21  2  0  0  0  0
 24 10  1  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 22  1  0  0  0  0
  4  6  1  0  0  0  0
 13 25  2  0  0  0  0
 28 24  2  0  0  0  0
 18 16  2  0  0  0  0
M  END
>  <Mol_ID> (796)
798

>  <Formula> (796)
C21H17N3O3S

>  <MolWeight> (796)
391.44298

>  <Cat> (796)
P3624

>  <Name> (796)
WAY-339491

>  <Synonyms> (796)
N/A

>  <Target> (796)
histone acetyl transferase,sirtuin

>  <Form> (796)
free base

>  <CAS> (796)
863589-21-3

>  <URL> (796)
N/A

$$$$
WAY-339495
csChFnd80/08072617182D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.5708    6.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    6.3375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833    6.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4708    7.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7042    6.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    4.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    5.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    5.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    2.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    1.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    6.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833    8.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    6.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1042    7.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917    8.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9 13  1  0  0  0  0
 10  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  5  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  2  0  0  0  0
 16  7  1  0  0  0  0
 17  4  2  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21  8  2  0  0  0  0
 22 19  2  0  0  0  0
 23 11  1  0  0  0  0
 24 20  2  0  0  0  0
 25 22  1  0  0  0  0
 26 16  1  0  0  0  0
 27 18  1  0  0  0  0
 28 21  1  0  0  0  0
  6  8  1  0  0  0  0
 13 25  2  0  0  0  0
 28 23  2  0  0  0  0
 24 15  1  0  0  0  0
M  END
>  <Mol_ID> (797)
799

>  <Formula> (797)
C21H17N3O3S

>  <MolWeight> (797)
391.44298

>  <Cat> (797)
P3625

>  <Name> (797)
WAY-339495

>  <Synonyms> (797)
N/A

>  <Target> (797)
histone acetyl transferase,sirtuin

>  <Form> (797)
free base

>  <CAS> (797)
863589-28-0

>  <URL> (797)
N/A

$$$$
WAY-339500
csChFnd80/08072617182D

 28 31  0  0  0  0  0  0  0  0999 V2000
   12.2214    6.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6650    7.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3968    6.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6006    5.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2757    7.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111    7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1528    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4506    7.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0636    8.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5026    9.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2343    8.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    7.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    6.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    6.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    8.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256    7.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245    6.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2069    6.6858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    7.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2068    8.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5186    7.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9051    6.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7274    6.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1697    7.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848    7.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554    7.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7112    8.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334    8.5382    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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6  8  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 16 15  2  0  0  0  0
 15 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 11  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (798)
800

>  <Formula> (798)
C21H17N3O3S

>  <MolWeight> (798)
391.44298

>  <Cat> (798)
P3626

>  <Name> (798)
WAY-339500

>  <Synonyms> (798)
N/A

>  <Target> (798)
histone acetyl transferase,sirtuin

>  <Form> (798)
free base

>  <CAS> (798)
863589-44-0

>  <URL> (798)
N/A

$$$$
WAY-339503
csChFnd80/08072617182D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -4.5708    6.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    6.3375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833    6.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4708    7.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7042    6.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    5.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    5.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    1.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    6.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833    8.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    6.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1042    7.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917    8.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  7  1  0  0  0  0
  6  3  1  0  0  0  0
  7 11  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 19  6  2  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 10  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 16  1  0  0  0  0
 26 19  1  0  0  0  0
  4  6  1  0  0  0  0
 11 23  2  0  0  0  0
 26 22  2  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <Mol_ID> (799)
801

>  <Formula> (799)
C20H15N3O2S

>  <MolWeight> (799)
361.417

>  <Cat> (799)
P3627

>  <Name> (799)
WAY-339503

>  <Synonyms> (799)
N/A

>  <Target> (799)
histone acetyl transferase,sirtuin

>  <Form> (799)
free base

>  <CAS> (799)
863589-52-0

>  <URL> (799)
N/A

$$$$
WAY-613308
csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.6500   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    0.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    0.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9 13  1  0  0  0  0
 10  2  2  0  0  0  0
 11  6  2  0  0  0  0
 12  4  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15  6  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 18  3  1  0  0  0  0
 19  7  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  2  0  0  0  0
  7  3  2  0  0  0  0
  9 14  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (800)
802

>  <Formula> (800)
C18H14O4

>  <MolWeight> (800)
294.30136

>  <Cat> (800)
P3651

>  <Name> (800)
WAY-613308

>  <Synonyms> (800)
N/A

>  <Target> (800)
HDAC

>  <Form> (800)
free base

>  <CAS> (800)
503040-22-0

>  <URL> (800)
N/A

$$$$
WAY-613419
csChFnd80/08072617182D

 13 15  0  0  0  0  0  0  0  0999 V2000
   -1.1048   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    1.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -0.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    1.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    2.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
 10 13  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (801)
803

>  <Formula> (801)
C9H8N2OS

>  <MolWeight> (801)
192.23762

>  <Cat> (801)
P3652

>  <Name> (801)
WAY-613419

>  <Synonyms> (801)
N/A

>  <Target> (801)
Anti-infection,PARP,Adenosine Receptor

>  <Form> (801)
free base

>  <CAS> (801)
14346-25-9

>  <URL> (801)
N/A

$$$$
WAY-630921
csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.0750   -2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -2.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -1.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -3.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    0.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -0.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    3.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    4.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7 12  1  0  0  0  0
  8  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 20  2  0  0  0  0
 16  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21  6  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24 23  1  0  0  0  0
  3  5  2  0  0  0  0
 24 21  2  0  0  0  0
 19 15  1  0  0  0  0
M  END
>  <Mol_ID> (802)
804

>  <Formula> (802)
C19H19N3O2

>  <MolWeight> (802)
321.37306

>  <Cat> (802)
P3660

>  <Name> (802)
WAY-630921

>  <Synonyms> (802)
N/A

>  <Target> (802)
PARP

>  <Form> (802)
free base

>  <CAS> (802)
743451-47-0

>  <URL> (802)
N/A

$$$$
WAY-631878
csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.2458   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    0.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    0.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -0.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    0.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -2.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458    1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    0.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458    2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  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  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 20  2  0  0  0  0
  9  8  1  0  0  0  0
  6  7  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
>  <Mol_ID> (803)
805

>  <Formula> (803)
C15H16N4O3

>  <MolWeight> (803)
300.31254

>  <Cat> (803)
P3662

>  <Name> (803)
WAY-631878

>  <Synonyms> (803)
N/A

>  <Target> (803)
BET

>  <Form> (803)
free base

>  <CAS> (803)
568567-43-1

>  <URL> (803)
N/A

$$$$
WAY-650876
csChFnd80/08072617182D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.2292   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -0.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    0.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    1.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -1.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -0.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    0.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  2  0  0  0  0
 15 11  2  0  0  0  0
 16 10  2  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20 16  1  0  0  0  0
  6  4  2  0  0  0  0
  9  8  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (804)
806

>  <Formula> (804)
C13H11N3O3S

>  <MolWeight> (804)
289.30974

>  <Cat> (804)
P3670

>  <Name> (804)
WAY-650876

>  <Synonyms> (804)
N/A

>  <Target> (804)
HDAC6

>  <Form> (804)
free base

>  <CAS> (804)
848065-95-2

>  <URL> (804)
N/A

$$$$
WAY-270360
csChFnd80/08072617182D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.2542    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    0.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    1.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9 16  1  0  0  0  0
 10  4  1  0  0  0  0
 11  1  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  2  0  0  0  0
 14 11  1  0  0  0  0
 15 11  2  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 10  2  0  0  0  0
 19  6  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 24  2  0  0  0  0
 28 23  2  0  0  0  0
  7  8  2  0  0  0  0
 16 20  1  0  0  0  0
 28 27  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (805)
807

>  <Formula> (805)
C22H19N3O3

>  <MolWeight> (805)
373.40456

>  <Cat> (805)
P3549

>  <Name> (805)
WAY-270360

>  <Synonyms> (805)
N/A

>  <Target> (805)
histone acetyl transferase,sirtuin

>  <Form> (805)
free base

>  <CAS> (805)
476633-98-4

>  <URL> (805)
N/A

$$$$
WAY-270374
csChFnd80/08072617182D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.1042    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    1.3833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    1.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708    2.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    0.3208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    2.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 21  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 15  1  0  0  0  0
 23 22  1  0  0  0  0
  6  2  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (806)
808

>  <Formula> (806)
C15H14F2N2O3S

>  <MolWeight> (806)
340.3450664

>  <Cat> (806)
P3550

>  <Name> (806)
WAY-270374

>  <Synonyms> (806)
N/A

>  <Target> (806)
microRNA

>  <Form> (806)
free base

>  <CAS> (806)
476643-66-0

>  <URL> (806)
N/A

$$$$
WAY-270603
csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.4125    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    1.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    2.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    1.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    2.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    0.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4 11  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11 18  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
 14  1  1  0  0  0  0
 15  4  2  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 23  1  0  0  0  0
 19  6  1  0  0  0  0
 20  8  1  0  0  0  0
 21  7  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 25  2  0  0  0  0
 30 24  2  0  0  0  0
 10  9  2  0  0  0  0
 22 18  2  0  0  0  0
 29 30  1  0  0  0  0
  8  6  2  0  0  0  0
M  END
>  <Mol_ID> (807)
809

>  <Formula> (807)
C23H21N3O4

>  <MolWeight> (807)
403.43054

>  <Cat> (807)
P3552

>  <Name> (807)
WAY-270603

>  <Synonyms> (807)
N/A

>  <Target> (807)
glucose transporter PfHT,HAT,sirtuin

>  <Form> (807)
free base

>  <CAS> (807)
303141-65-3

>  <URL> (807)
N/A

$$$$
WAY-601310
csChFnd80/08072617182D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.1436    0.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    1.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -0.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256    1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -1.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 12  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 15 11  2  0  0  0  0
 14 10  2  0  0  0  0
 13  9  1  0  0  0  0
  6 12  2  0  0  0  0
 11  5  1  0  0  0  0
 10  5  1  0  0  0  0
  9  4  2  0  0  0  0
  3  8  2  0  0  0  0
  7  3  1  0  0  0  0
  6  2  1  0  0  0  0
  5  2  2  0  0  0  0
  4  1  1  0  0  0  0
  3  1  1  0  0  0  0
  2  1  1  0  0  0  0
M  END
>  <Mol_ID> (808)
810

>  <Formula> (808)
C11H9N3O

>  <MolWeight> (808)
199.20866

>  <Cat> (808)
P3643

>  <Name> (808)
WAY-601310

>  <Synonyms> (808)
N/A

>  <Target> (808)
PARP

>  <Form> (808)
free base

>  <CAS> (808)
25468-50-2

>  <URL> (808)
N/A

$$$$
WAY-601411
csChFnd80/08072617182D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.9792    2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    2.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    3.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    3.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -0.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -1.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -3.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -3.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -2.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -3.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    3.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6 12  1  0  0  0  0
  7  6  1  0  0  0  0
  8 11  1  0  0  0  0
  9  1  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17  6  2  0  0  0  0
 18  2  1  0  0  0  0
 19  8  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22  5  1  0  0  0  0
 23  9  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 19  1  0  0  0  0
 27 21  1  0  0  0  0
 28 20  1  0  0  0  0
 29 18  1  0  0  0  0
 30 22  1  0  0  0  0
 31 29  1  0  0  0  0
  5  4  2  0  0  0  0
 25 16  1  0  0  0  0
 31 30  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (809)
811

>  <Formula> (809)
C23H26N4O4

>  <MolWeight> (809)
422.47694

>  <Cat> (809)
P3644

>  <Name> (809)
WAY-601411

>  <Synonyms> (809)
N/A

>  <Target> (809)
HAT,sirtuin

>  <Form> (809)
free base

>  <CAS> (809)
717120-17-7

>  <URL> (809)
N/A

$$$$
WAY-601037-A
csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.9000   -1.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    1.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    0.2708    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4000   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -1.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -3.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    0.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542    1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625    3.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    4.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    4.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  7 15  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14 16  1  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 19  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  2  0  0  0  0
 23 18  1  0  0  0  0
 24 17  2  0  0  0  0
 25 24  1  0  0  0  0
  5  3  1  0  0  0  0
 21 12  2  0  0  0  0
 20 10  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (810)
812

>  <Formula> (810)
C22H26N2O

>  <MolWeight> (810)
334.45464

>  <Cat> (810)
P3641

>  <Name> (810)
WAY-601037

>  <Synonyms> (810)
N/A

>  <Target> (810)
DNA Methyltransferase 1

>  <Form> (810)
free base

>  <CAS> (810)
300590-63-0

>  <URL> (810)
N/A

$$$$
WAY-601116
csChFnd80/08072617182D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.0125    0.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    0.7458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7667    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292   -2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -0.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -3.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -0.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    2.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  3  2  0  0  0  0
 12  8  2  0  0  0  0
 13  5  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 25 24  1  0  0  0  0
 26 21  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 27  2  0  0  0  0
  6  5  1  0  0  0  0
 28 20  2  0  0  0  0
 25 19  2  0  0  0  0
 29 26  1  0  0  0  0
M  END
>  <Mol_ID> (811)
813

>  <Formula> (811)
C23H18N2O4

>  <MolWeight> (811)
386.40002

>  <Cat> (811)
P3642

>  <Name> (811)
WAY-601116

>  <Synonyms> (811)
N/A

>  <Target> (811)
microRNA

>  <Form> (811)
free base

>  <CAS> (811)
353763-50-5

>  <URL> (811)
N/A

$$$$
WAY-601673
csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.7861    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    0.4175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516    1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    2.8796    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -0.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -1.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (812)
814

>  <Formula> (812)
C20H26ClN3O

>  <MolWeight> (812)
359.89294

>  <Cat> (812)
P3645

>  <Name> (812)
WAY-601673

>  <Synonyms> (812)
N/A

>  <Target> (812)
HIF PHD,Prolylhydroxylase

>  <Form> (812)
free base

>  <CAS> (812)
380192-95-0

>  <URL> (812)
N/A

$$$$
WAY-615693
csChFnd80/08072617182D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -0.7458    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    3.1458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    2.3958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    0.9708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    0.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -1.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -2.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   -0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10 17  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20 13  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  2  0  0  0  0
 24 23  1  0  0  0  0
 25 22  2  0  0  0  0
 26 24  2  0  0  0  0
  6  4  1  0  0  0  0
 21 19  1  0  0  0  0
 11  7  1  0  0  0  0
 16 10  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <Mol_ID> (813)
815

>  <Formula> (813)
C21H24N4S

>  <MolWeight> (813)
364.50706

>  <Cat> (813)
P3653

>  <Name> (813)
WAY-615693

>  <Synonyms> (813)
N/A

>  <Target> (813)
MLL protein and menin interaction

>  <Form> (813)
free base

>  <CAS> (813)
568575-51-9

>  <URL> (813)
N/A

$$$$
WAY-632889
csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.7917   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -0.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    0.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    1.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    1.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    1.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -2.5042    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250    2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792   -3.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9  7  1  0  0  0  0
 10 12  1  0  0  0  0
 11 10  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 14  5  2  0  0  0  0
 15  9  2  0  0  0  0
 16  6  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22  5  1  0  0  0  0
 23 14  1  0  0  0  0
 24 22  2  0  0  0  0
 25 24  1  0  0  0  0
  6  4  2  0  0  0  0
 25 23  2  0  0  0  0
 12  8  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (814)
816

>  <Formula> (814)
C18H11BrN2O4

>  <MolWeight> (814)
399.19494

>  <Cat> (814)
P3663

>  <Name> (814)
WAY-632889

>  <Synonyms> (814)
N/A

>  <Target> (814)
microRNA

>  <Form> (814)
free base

>  <CAS> (814)
784169-89-7

>  <URL> (814)
N/A

$$$$
WAY-633558
csChFnd80/08072617182D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.2292    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    0.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -1.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500    1.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    2.9583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    2.7958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -2.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -3.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -3.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5 17  1  0  0  0  0
  6  1  1  0  0  0  0
  7 11  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12 10  2  0  0  0  0
 13  8  2  0  0  0  0
 14  3  1  0  0  0  0
 15  3  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
  7  4  2  0  0  0  0
  5 16  1  0  0  0  0
 12  9  1  0  0  0  0
 21 19  2  0  0  0  0
M  END
>  <Mol_ID> (815)
817

>  <Formula> (815)
C15H15N5S

>  <MolWeight> (815)
297.3781

>  <Cat> (815)
P3664

>  <Name> (815)
WAY-633558

>  <Synonyms> (815)
N/A

>  <Target> (815)
MLL protein and menin interaction

>  <Form> (815)
free base

>  <CAS> (815)
786715-29-5

>  <URL> (815)
N/A

$$$$
WAY-652291
csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -0.3583   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -1.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -0.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -1.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    0.0083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8542   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -0.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    0.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -2.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    3.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  9  2  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  2  0  0  0  0
 17 11  2  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20 14  1  0  0  0  0
 21 14  2  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
  7 10  1  0  0  0  0
  4  6  1  0  0  0  0
 11 12  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (816)
818

>  <Formula> (816)
C18H17N3O4

>  <MolWeight> (816)
339.34528

>  <Cat> (816)
P3671

>  <Name> (816)
WAY-652291

>  <Synonyms> (816)
N/A

>  <Target> (816)
BET Bromodomain

>  <Form> (816)
free base

>  <CAS> (816)
854137-39-6

>  <URL> (816)
N/A

$$$$
WAY-652941
csChFnd80/08072617182D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.2667   -2.1917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    1.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    2.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    2.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -2.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -1.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -0.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    3.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    0.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    2.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  4  2  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
 10 14  1  0  0  0  0
 11  1  1  0  0  0  0
 12  1  2  0  0  0  0
 13  1  2  0  0  0  0
 14 19  1  0  0  0  0
 15  5  2  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 11  2  0  0  0  0
 19 20  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22  9  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 19 21  1  0  0  0  0
  5  4  1  0  0  0  0
 27 24  2  0  0  0  0
M  END
>  <Mol_ID> (817)
819

>  <Formula> (817)
C19H20N4O4S

>  <MolWeight> (817)
400.4515

>  <Cat> (817)
P3672

>  <Name> (817)
WAY-652941

>  <Synonyms> (817)
N/A

>  <Target> (817)
PARP,Rac1

>  <Form> (817)
free base

>  <CAS> (817)
854022-49-4

>  <URL> (817)
N/A

$$$$
WAY-271933
csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.2792   -0.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542    0.1833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    0.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -0.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -0.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167    1.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 14  6  1  0  0  0  0
 15  1  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 20  2  0  0  0  0
 19 10  2  0  0  0  0
 20 12  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 22  2  0  0  0  0
  5  4  1  0  0  0  0
 21 16  2  0  0  0  0
 23 19  1  0  0  0  0
M  END
>  <Mol_ID> (818)
820

>  <Formula> (818)
C15H15N5O2S

>  <MolWeight> (818)
329.3769

>  <Cat> (818)
P3553

>  <Name> (818)
WAY-271933

>  <Synonyms> (818)
N/A

>  <Target> (818)
DOT1L

>  <Form> (818)
free base

>  <CAS> (818)
612525-79-8

>  <URL> (818)
N/A

$$$$
WAY-272172
csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
    9.9042    3.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    3.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042    4.8542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0167    5.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9042    6.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9500    4.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4875    1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    6.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1125    6.4042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292    8.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   10.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1125    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    9.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0000    5.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292    1.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250    6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0000    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    7.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   11.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   10.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   13.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 13 18  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
  4  5  1  0  0  0  0
 17 14  2  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (819)
821

>  <Formula> (819)
C17H18N2O3S

>  <MolWeight> (819)
330.40142

>  <Cat> (819)
P3555

>  <Name> (819)
WAY-272172

>  <Synonyms> (819)
N/A

>  <Target> (819)
microRNA

>  <Form> (819)
free base

>  <CAS> (819)
702650-31-5

>  <URL> (819)
N/A

$$$$
WAY-272277
csChFnd80/08072617182D

 31 34  0  0  0  0  0  0  0  0999 V2000
   11.5358    6.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7150    6.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9773    7.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9194    5.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3315    7.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2761    5.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5912    7.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7996    7.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4684    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7663    7.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6650    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2343    7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3811    8.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535    8.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8303    9.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208   11.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197   10.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366   10.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   11.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481   11.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484   10.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9281   10.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123   10.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9276   11.5358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391   10.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6219   10.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4479   10.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8930   10.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061   11.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773   11.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   11.6926    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
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 20 19  1  0  0  0  0
 19 16  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 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
 16 31  1  0  0  0  0
 27 15  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (820)
822

>  <Formula> (820)
C24H23N3O4

>  <MolWeight> (820)
417.45712

>  <Cat> (820)
P3556

>  <Name> (820)
WAY-272277

>  <Synonyms> (820)
N/A

>  <Target> (820)
histone acetyl transferase,sirtuin

>  <Form> (820)
free base

>  <CAS> (820)
708995-11-3

>  <URL> (820)
N/A

$$$$
WAY-320144
csChFnd80/08072617182D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.3962    1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    1.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    0.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    0.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    3.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755    1.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651   -0.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142   -2.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -3.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -1.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -2.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349   -3.1653    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  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 18 19  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (821)
823

>  <Formula> (821)
C23H21N3O4

>  <MolWeight> (821)
403.43054

>  <Cat> (821)
P3595

>  <Name> (821)
WAY-320144

>  <Synonyms> (821)
N/A

>  <Target> (821)
histone acetyl transferase,sirtuin

>  <Form> (821)
free base

>  <CAS> (821)
313275-18-2

>  <URL> (821)
N/A

$$$$
WAY-320391
csChFnd80/08072617182D

 27 31  0  0  0  0  0  0  0  0999 V2000
    2.2500   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -1.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -0.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -1.6542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -0.8167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4500   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -1.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -0.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792   -2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -4.1167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500   -2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   -3.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 21  1  0  0  0  0
 16  7  1  0  0  0  0
 17  5  1  0  0  0  0
 18 12  1  0  0  0  0
 19  3  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 15  1  0  0  0  0
 25 18  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
  8  7  1  0  0  0  0
 16 15  1  0  0  0  0
  9  4  1  0  0  0  0
 14 12  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (822)
824

>  <Formula> (822)
C20H18ClN3O2S

>  <MolWeight> (822)
399.89382

>  <Cat> (822)
P3596

>  <Name> (822)
WAY-320391

>  <Synonyms> (822)
N/A

>  <Target> (822)
DNA Methyltransferase 1

>  <Form> (822)
free base

>  <CAS> (822)
488825-25-8

>  <URL> (822)
N/A

$$$$
WAY-601986
csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -0.0583    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    1.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    1.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -1.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    0.0833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    2.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250    2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14 17  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18 22  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  1  0  0  0  0
 24 19  2  0  0  0  0
 25 23  2  0  0  0  0
  3  4  1  0  0  0  0
 13 15  2  0  0  0  0
 18 14  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
>  <Mol_ID> (823)
825

>  <Formula> (823)
C19H14N4OS

>  <MolWeight> (823)
346.40566

>  <Cat> (823)
P3646

>  <Name> (823)
WAY-601986

>  <Synonyms> (823)
N/A

>  <Target> (823)
PARP

>  <Form> (823)
free base

>  <CAS> (823)
375394-80-2

>  <URL> (823)
N/A

$$$$
SD-57881
csChFnd80/08072617182D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.6562    0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -0.2328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    0.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444   -0.0858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -0.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -0.3817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    0.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    0.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    0.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194   -1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 12 13  2  0  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
  1  2  2  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  3  4  2  0  0  0  0
 14 16  1  0  0  0  0
  8  2  1  0  0  0  0
 17 18  1  0  0  0  0
  1  9  1  0  0  0  0
 18 19  1  0  0  0  0
  9  7  2  0  0  0  0
 18 20  2  0  0  0  0
 19  7  1  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
 16 17  1  0  0  0  0
 10 11  2  0  0  0  0
 16 21  2  0  0  0  0
  5  6  2  0  0  0  0
 16 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <Mol_ID> (824)
826

>  <Formula> (824)
C15H13N3O3S2

>  <MolWeight> (824)
347.41202

>  <Cat> (824)
P3544

>  <Name> (824)
SD-57881

>  <Synonyms> (824)
N/A

>  <Target> (824)
zinc metalloenzyme

>  <Form> (824)
free base

>  <CAS> (824)
349415-77-6

>  <URL> (824)
N/A

$$$$
WAY-320884
csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.2625   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -0.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -1.3292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208   -1.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    1.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    1.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667    1.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833   -1.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833    0.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5500    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  7  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  2  0  0  0  0
 18  3  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
  4  6  1  0  0  0  0
  9  8  2  0  0  0  0
 23 21  1  0  0  0  0
M  END
>  <Mol_ID> (825)
827

>  <Formula> (825)
C16H19N3O4S

>  <MolWeight> (825)
349.40476

>  <Cat> (825)
P3597

>  <Name> (825)
WAY-320884

>  <Synonyms> (825)
N/A

>  <Target> (825)
sirtuin 5

>  <Form> (825)
free base

>  <CAS> (825)
450356-20-4

>  <URL> (825)
N/A

$$$$
WAY-321539
csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.9042   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    0.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -0.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -0.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    0.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -0.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    1.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -0.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8 10  1  0  0  0  0
  9  1  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 12 15  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 19  1  0  0  0  0
 11 12  2  0  0  0  0
  8  7  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (826)
828

>  <Formula> (826)
C15H15N5O2

>  <MolWeight> (826)
297.3119

>  <Cat> (826)
P3598

>  <Name> (826)
WAY-321539

>  <Synonyms> (826)
N/A

>  <Target> (826)
STAT3

>  <Form> (826)
free base

>  <CAS> (826)
332074-13-2

>  <URL> (826)
N/A

$$$$
WAY-321944
csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.6143   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926   -0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143    0.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    0.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -0.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    0.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754    1.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029    2.0376    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 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 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
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (827)
829

>  <Formula> (827)
C17H16N2O3

>  <MolWeight> (827)
296.32054

>  <Cat> (827)
P3600

>  <Name> (827)
WAY-321944

>  <Synonyms> (827)
N/A

>  <Target> (827)
BRD4,Anti-infection

>  <Form> (827)
free base

>  <CAS> (827)
10001-31-7

>  <URL> (827)
N/A

$$$$
WAY-322593
csChFnd80/08072617182D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.8681    6.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    6.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    6.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    4.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    8.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    9.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995    4.8337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    8.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995    6.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    6.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807   10.4475    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    2.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5966    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    9.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897    2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0115    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 17 11  2  0  0  0  0
 18 15  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 22  2  0  0  0  0
 10  4  1  0  0  0  0
  3  5  2  0  0  0  0
 17 20  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
>  <Mol_ID> (828)
830

>  <Formula> (828)
C19H17ClN2O

>  <MolWeight> (828)
324.80408

>  <Cat> (828)
P3601

>  <Name> (828)
WAY-322593

>  <Synonyms> (828)
N/A

>  <Target> (828)
HIF PHD,apoptosis

>  <Form> (828)
free base

>  <CAS> (828)
501017-82-9

>  <URL> (828)
N/A

$$$$
WAY-322757
csChFnd80/08072617182D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.0792   -5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -6.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -6.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -5.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -4.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -5.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -4.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -4.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -7.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -6.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -4.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -3.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -3.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500   -3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -3.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -5.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -4.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500   -4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -5.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292   -4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -7.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -8.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -9.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -9.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -9.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  2  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 13  6  2  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  2  0  0  0  0
 17 26  1  0  0  0  0
 18  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  2  0  0  0  0
 21 17  2  0  0  0  0
 22 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  2  0  0  0  0
 25 21  1  0  0  0  0
 26 15  1  0  0  0  0
 27 12  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 29  1  0  0  0  0
 33 31  1  0  0  0  0
 10  5  2  0  0  0  0
  8  7  1  0  0  0  0
 14 23  2  0  0  0  0
 33 32  2  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (829)
831

>  <Formula> (829)
C25H21N5O3

>  <MolWeight> (829)
439.46594

>  <Cat> (829)
P3602

>  <Name> (829)
WAY-322757

>  <Synonyms> (829)
N/A

>  <Target> (829)
MLL-menin interaction

>  <Form> (829)
free base

>  <CAS> (829)
683806-57-7

>  <URL> (829)
N/A

$$$$
WAY-323091
csChFnd80/08072617182D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.2542   -0.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    0.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -1.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -1.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    3.4208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -3.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18 19  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23  5  2  0  0  0  0
 24  6  2  0  0  0  0
 25 26  1  0  0  0  0
 26 12  2  0  0  0  0
 27 25  2  0  0  0  0
 28 23  1  0  0  0  0
 29 28  2  0  0  0  0
  4  6  1  0  0  0  0
 24 29  1  0  0  0  0
 20 18  2  0  0  0  0
 27 17  1  0  0  0  0
M  END
>  <Mol_ID> (830)
832

>  <Formula> (830)
C22H15Cl2N3O2

>  <MolWeight> (830)
424.2794

>  <Cat> (830)
P3605

>  <Name> (830)
WAY-323091

>  <Synonyms> (830)
N/A

>  <Target> (830)
PARP

>  <Form> (830)
free base

>  <CAS> (830)
684234-55-7

>  <URL> (830)
N/A

$$$$
WAY-323093
csChFnd80/08072617182D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.2542   -0.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    0.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -1.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -1.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -3.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    3.4208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -3.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18 20  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23  5  2  0  0  0  0
 24  6  2  0  0  0  0
 25 26  1  0  0  0  0
 26 12  2  0  0  0  0
 27 25  2  0  0  0  0
 28 23  1  0  0  0  0
 29 28  2  0  0  0  0
  4  6  1  0  0  0  0
 24 29  1  0  0  0  0
 19 18  2  0  0  0  0
 27 17  1  0  0  0  0
M  END
>  <Mol_ID> (831)
833

>  <Formula> (831)
C22H15BrClN3O2

>  <MolWeight> (831)
468.7304

>  <Cat> (831)
P3607

>  <Name> (831)
WAY-323093

>  <Synonyms> (831)
N/A

>  <Target> (831)
PARP

>  <Form> (831)
free base

>  <CAS> (831)
684234-57-9

>  <URL> (831)
N/A

$$$$
WAY-394670
csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0802    8.1301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    8.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    9.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    8.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556    8.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168    9.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690    9.9794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    9.9802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559    9.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876    8.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898    7.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769    7.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051    7.4723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5089    6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959    6.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    5.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2257    6.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6700   10.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3305   11.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109   12.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6314   11.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9718   11.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4906   10.5696    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (832)
834

>  <Formula> (832)
C19H14N4OS

>  <MolWeight> (832)
346.40566

>  <Cat> (832)
P3640

>  <Name> (832)
WAY-394670

>  <Synonyms> (832)
N/A

>  <Target> (832)
PARP

>  <Form> (832)
free base

>  <CAS> (832)
378786-16-4

>  <URL> (832)
N/A

$$$$
WAY-603656
csChFnd80/08072617182D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.1667    0.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    0.8208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -0.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    0.8208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -1.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  2  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
  5  8  2  0  0  0  0
 10  9  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (833)
835

>  <Formula> (833)
C11H8N2OS2

>  <MolWeight> (833)
248.32402

>  <Cat> (833)
P3648

>  <Name> (833)
WAY-603656

>  <Synonyms> (833)
N/A

>  <Target> (833)
histone acetyltransferases,Nox enzyme

>  <Form> (833)
free base

>  <CAS> (833)
717118-15-5

>  <URL> (833)
N/A

$$$$
WAY-603657
csChFnd80/08072617182D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -0.3833    0.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.7458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -0.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    0.7458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 18 15  2  0  0  0  0
 19 14  2  0  0  0  0
  6  8  2  0  0  0  0
 10  9  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (834)
836

>  <Formula> (834)
C14H8N2OS2

>  <MolWeight> (834)
284.35612

>  <Cat> (834)
P3649

>  <Name> (834)
WAY-603657

>  <Synonyms> (834)
N/A

>  <Target> (834)
histone acetyltransferases

>  <Form> (834)
free base

>  <CAS> (834)
100527-13-7

>  <URL> (834)
N/A

$$$$
WAY-638078
csChFnd80/08072617182D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.3750   -2.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -2.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -1.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    1.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -3.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    2.0958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0542   -1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -0.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    1.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -2.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    3.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7 14  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 20  2  0  0  0  0
 26 24  2  0  0  0  0
  3  4  2  0  0  0  0
 23 17  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <Mol_ID> (835)
837

>  <Formula> (835)
C20H22N4O2

>  <MolWeight> (835)
350.41428

>  <Cat> (835)
P3665

>  <Name> (835)
WAY-638078

>  <Synonyms> (835)
N/A

>  <Target> (835)
PARP

>  <Form> (835)
free base

>  <CAS> (835)
794562-86-0

>  <URL> (835)
N/A

$$$$
WAY-655845
csChFnd80/08072617182D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.6458    1.2583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -1.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -2.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    1.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -2.7250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -0.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    2.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9 11  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  1  2  0  0  0  0
 13  1  2  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 16  5  1  0  0  0  0
 17  5  1  0  0  0  0
 18  7  2  0  0  0  0
 19 20  2  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 19  9  1  0  0  0  0
 24 25  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (836)
838

>  <Formula> (836)
C17H21N3O3S2

>  <MolWeight> (836)
379.49694

>  <Cat> (836)
P3673

>  <Name> (836)
WAY-655845

>  <Synonyms> (836)
N/A

>  <Target> (836)
SIRT2

>  <Form> (836)
free base

>  <CAS> (836)
865267-78-3

>  <URL> (836)
N/A

$$$$
WAY-657361
csChFnd80/08072617182D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.4333    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625    0.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -0.2625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7792   -0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    0.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750    1.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -1.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375   -0.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  9  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 15  5  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18  3  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  2  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  2  0  0  0  0
 24 22  2  0  0  0  0
  4 10  1  0  0  0  0
  7  5  1  0  0  0  0
 12 11  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
>  <Mol_ID> (837)
839

>  <Formula> (837)
C17H15N3O4

>  <MolWeight> (837)
325.3187

>  <Cat> (837)
P3674

>  <Name> (837)
WAY-657361

>  <Synonyms> (837)
N/A

>  <Target> (837)
BET Bromodomain

>  <Form> (837)
free base

>  <CAS> (837)
852957-78-9

>  <URL> (837)
N/A

$$$$
WAY-323744
csChFnd80/08072617182D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.0458   -1.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792    2.5833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -2.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292    2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    3.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -3.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -0.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    3.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -3.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125   -3.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -2.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4 10  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10 20  1  0  0  0  0
 11  4  2  0  0  0  0
 12  4  2  0  0  0  0
 13  2  2  0  0  0  0
 14  3  2  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 17  9  2  0  0  0  0
 18  7  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 15  1  0  0  0  0
 22  6  2  0  0  0  0
 23  5  2  0  0  0  0
 24 21  2  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 22  1  0  0  0  0
 28 18  1  0  0  0  0
 29 26  2  0  0  0  0
  6  7  1  0  0  0  0
 29 18  1  0  0  0  0
 27 28  2  0  0  0  0
 19 10  2  0  0  0  0
M  END
>  <Mol_ID> (838)
840

>  <Formula> (838)
C20H15N3O5S

>  <MolWeight> (838)
409.4152

>  <Cat> (838)
P3609

>  <Name> (838)
WAY-323744

>  <Synonyms> (838)
N/A

>  <Target> (838)
EZH2

>  <Form> (838)
free base

>  <CAS> (838)
854134-90-0

>  <URL> (838)
N/A

$$$$
WAY-324030
csChFnd80/08072617182D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.5792   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -0.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    2.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    3.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -3.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 18 16  2  0  0  0  0
  5  4  2  0  0  0  0
 14 15  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
>  <Mol_ID> (839)
841

>  <Formula> (839)
C15H16N2O

>  <MolWeight> (839)
240.30034

>  <Cat> (839)
P3610

>  <Name> (839)
WAY-324030

>  <Synonyms> (839)
N/A

>  <Target> (839)
CBP/EP300 

>  <Form> (839)
free base

>  <CAS> (839)
92579-34-5

>  <URL> (839)
N/A

$$$$
WAY-324142
csChFnd80/08072617182D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.8667   -4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -4.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -3.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7792   -3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000   -3.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -4.1042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -3.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -4.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9500   -4.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167   -2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1792   -3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -2.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   -5.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500   -5.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8292   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7875   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6167   -2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  9  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9 15  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 14  7  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 17  7  2  0  0  0  0
 18 14  1  0  0  0  0
 19 10  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 14  2  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 25 24  2  0  0  0  0
 11 12  2  0  0  0  0
  4  6  2  0  0  0  0
 21 15  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (840)
842

>  <Formula> (840)
C19H15N3O2S

>  <MolWeight> (840)
349.4063

>  <Cat> (840)
P3611

>  <Name> (840)
WAY-324142

>  <Synonyms> (840)
N/A

>  <Target> (840)
HAT,sirtuin

>  <Form> (840)
free base

>  <CAS> (840)
667910-69-2

>  <URL> (840)
N/A

$$$$
WAY-324205
csChFnd80/08072617182D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.8875   -6.4500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1375   -6.0375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4167   -7.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -7.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -6.4667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1667   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042   -6.0167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1167   -5.1792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6500   -7.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -5.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -8.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042   -5.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -8.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167   -9.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -9.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500   -8.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167   -8.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1000   -8.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875   -8.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3667   -8.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8500   -8.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -6.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -5.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14 15  1  0  0  0  0
 15  7  1  0  0  0  0
 16  6  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 19  1  0  0  0  0
 23 13  2  0  0  0  0
 24 13  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  2  0  0  0  0
 28 23  1  0  0  0  0
 29 27  1  0  0  0  0
  8 10  1  0  0  0  0
  3  5  1  0  0  0  0
  8 14  1  0  0  0  0
 18 16  2  0  0  0  0
 29 28  2  0  0  0  0
M  END
>  <Mol_ID> (841)
843

>  <Formula> (841)
C25H30N2O2

>  <MolWeight> (841)
390.5179

>  <Cat> (841)
P3614

>  <Name> (841)
WAY-324205

>  <Synonyms> (841)
N/A

>  <Target> (841)
SIRT2

>  <Form> (841)
free base

>  <CAS> (841)
1005095-05-5

>  <URL> (841)
N/A

$$$$
WAY-324359
csChFnd80/08072617182D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -2.0125    1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125    0.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -1.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125   -0.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -0.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  6  1  0  0  0  0
  6  4  1  0  0  0  0
  7  9  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  5  2  0  0  0  0
 19  6  2  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  2  0  0  0  0
 24 20  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 28  2  0  0  0  0
  5  3  1  0  0  0  0
 29 27  1  0  0  0  0
 18 25  1  0  0  0  0
 24 16  2  0  0  0  0
M  END
>  <Mol_ID> (842)
844

>  <Formula> (842)
C23H18ClN3O2

>  <MolWeight> (842)
403.86092

>  <Cat> (842)
P3615

>  <Name> (842)
WAY-324359

>  <Synonyms> (842)
N/A

>  <Target> (842)
PARP

>  <Form> (842)
free base

>  <CAS> (842)
836640-15-4

>  <URL> (842)
N/A

$$$$
WAY-324979
csChFnd80/08072617182D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.1500   -4.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -4.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -5.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -5.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -4.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -4.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292   -3.1792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542   -2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042   -2.6292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -5.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 19  1  0  0  0  0
  7  3  2  0  0  0  0
  4  8  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (843)
845

>  <Formula> (843)
C14H13ClN4S

>  <MolWeight> (843)
304.79782

>  <Cat> (843)
P3616

>  <Name> (843)
WAY-324979

>  <Synonyms> (843)
N/A

>  <Target> (843)
MicroRNA

>  <Form> (843)
free base

>  <CAS> (843)
221120-57-6

>  <URL> (843)
N/A

$$$$
WAY-620473
csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.8375   -2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -2.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -0.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500   -2.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500   -1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083    1.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083    3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -3.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083    2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -0.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    3.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    3.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792   -2.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792   -1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10  1  2  0  0  0  0
 11 18  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16 19  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  5  1  0  0  0  0
 20  9  1  0  0  0  0
 21  4  1  0  0  0  0
 22  6  1  0  0  0  0
 23 21  2  0  0  0  0
 24 23  1  0  0  0  0
  5  3  2  0  0  0  0
 22 24  2  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (844)
846

>  <Formula> (844)
C17H20N4O3

>  <MolWeight> (844)
328.3657

>  <Cat> (844)
P3655

>  <Name> (844)
WAY-620473

>  <Synonyms> (844)
N/A

>  <Target> (844)
PARP-1

>  <Form> (844)
free base

>  <CAS> (844)
743451-55-0

>  <URL> (844)
N/A

$$$$
WAY-639320
csChFnd80/08072617182D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.2125    2.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    2.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -1.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    3.4333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    3.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -1.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    1.3083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458    3.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -0.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -4.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  7  2  0  0  0  0
  4  2  2  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  1  1  0  0  0  0
  9 11  2  0  0  0  0
 10  9  1  0  0  0  0
 11 19  1  0  0  0  0
 12  3  1  0  0  0  0
 13  2  1  0  0  0  0
 14  1  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  2  0  0  0  0
 21 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  2  0  0  0  0
 26 25  1  0  0  0  0
  6  4  1  0  0  0  0
 18 16  2  0  0  0  0
  5  3  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
>  <Mol_ID> (845)
847

>  <Formula> (845)
C17H16N8S

>  <MolWeight> (845)
364.42754

>  <Cat> (845)
P3666

>  <Name> (845)
WAY-639320

>  <Synonyms> (845)
N/A

>  <Target> (845)
MicroRNA

>  <Form> (845)
free base

>  <CAS> (845)
796060-12-3

>  <URL> (845)
N/A

$$$$
WAY-639432
csChFnd80/08072617182D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.9833    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    1.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -1.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -2.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -2.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    3.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  9  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  9 11  2  0  0  0  0
 10  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  1  0  0  0  0
 14  2  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18 13  2  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 21  2  0  0  0  0
 24 19  2  0  0  0  0
  9 12  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <Mol_ID> (846)
848

>  <Formula> (846)
C21H19NO2

>  <MolWeight> (846)
317.38106

>  <Cat> (846)
P3667

>  <Name> (846)
WAY-639432

>  <Synonyms> (846)
N/A

>  <Target> (846)
EZH2

>  <Form> (846)
free base

>  <CAS> (846)
796050-78-7

>  <URL> (846)
N/A

$$$$
WAY-659224
csChFnd80/08072617182D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.6125   -0.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    0.5125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4167   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292   -1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -0.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -0.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -2.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    2.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  6  2  0  0  0  0
 12  8  2  0  0  0  0
 13  2  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
  2  5  1  0  0  0  0
 17 11  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
>  <Mol_ID> (847)
849

>  <Formula> (847)
C16H18N2O4

>  <MolWeight> (847)
302.32512

>  <Cat> (847)
P3675

>  <Name> (847)
WAY-659224

>  <Synonyms> (847)
N/A

>  <Target> (847)
HDAC

>  <Form> (847)
free base

>  <CAS> (847)
864853-56-5

>  <URL> (847)
N/A

$$$$
WAY-326107
csChFnd80/08072617182D

 25 27  0  0  0  0  0  0  0  0999 V2000
   10.2436    2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7419    3.6880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7888    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5893    4.5525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1561    1.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0171    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186    3.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5609    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6309    5.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    1.4768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0177    5.5110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6964    6.3535    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366    3.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    3.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    4.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    4.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    3.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4974    0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 22  2  0  0  0  0
 19 17  1  0  0  0  0
 20 17  2  0  0  0  0
 21 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 24 10  1  0  0  0  0
 25 23  1  0  0  0  0
  5  8  2  0  0  0  0
  3  7  2  0  0  0  0
 21 18  1  0  0  0  0
M  END
>  <Mol_ID> (848)
850

>  <Formula> (848)
C17H16F2N4O2

>  <MolWeight> (848)
346.3313464

>  <Cat> (848)
P3618

>  <Name> (848)
WAY-326107

>  <Synonyms> (848)
N/A

>  <Target> (848)
MicroRNA

>  <Form> (848)
free base

>  <CAS> (848)
869714-54-5

>  <URL> (848)
N/A

$$$$
WAY-327520
csChFnd80/08072617182D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.6888    7.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218    8.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429    8.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5149    7.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260    9.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412    7.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218   10.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603    7.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041    9.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260    9.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041    9.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766    6.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864    7.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8571    5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391    7.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0280    5.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3130    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    6.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    8.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    8.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    7.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7 11  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14 17  1  0  0  0  0
 15  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
  5  3  2  0  0  0  0
  7 10  2  0  0  0  0
 22 21  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (849)
851

>  <Formula> (849)
C17H18N4O

>  <MolWeight> (849)
294.35102

>  <Cat> (849)
P3619

>  <Name> (849)
WAY-327520

>  <Synonyms> (849)
N/A

>  <Target> (849)
BRD4-TAF1

>  <Form> (849)
free base

>  <CAS> (849)
876710-97-3

>  <URL> (849)
N/A

$$$$
WAY-608116
csChFnd80/08072617182D

 19 22  0  0  0  0  0  0  0  0999 V2000
    1.0792   -0.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -0.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    0.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -1.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
  5  6  1  0  0  0  0
  9  8  2  0  0  0  0
 13 14  2  0  0  0  0
 19 18  1  0  0  0  0
M  END
>  <Mol_ID> (850)
852

>  <Formula> (850)
C14H10N4S

>  <MolWeight> (850)
266.321

>  <Cat> (850)
P3650

>  <Name> (850)
WAY-608116

>  <Synonyms> (850)
N/A

>  <Target> (850)
BRD4

>  <Form> (850)
free base

>  <CAS> (850)
380546-70-3

>  <URL> (850)
N/A

$$$$
WAY-621850
csChFnd80/08072617182D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.0208   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -2.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -1.7375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    0.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    1.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -0.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    4.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    4.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    4.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    5.2708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  2  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 17 18  1  0  0  0  0
 18  5  1  0  0  0  0
 19 10  2  0  0  0  0
 20 10  1  0  0  0  0
 21 23  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25  4  1  0  0  0  0
 26  6  1  0  0  0  0
 27 25  2  0  0  0  0
 28 27  1  0  0  0  0
  5  3  2  0  0  0  0
 26 28  2  0  0  0  0
  8 14  1  0  0  0  0
 22 21  2  0  0  0  0
M  END
>  <Mol_ID> (851)
853

>  <Formula> (851)
C21H21FN4O2

>  <MolWeight> (851)
380.4154432

>  <Cat> (851)
P3656

>  <Name> (851)
WAY-621850

>  <Synonyms> (851)
N/A

>  <Target> (851)
PARP

>  <Form> (851)
free base

>  <CAS> (851)
745035-11-4

>  <URL> (851)
N/A

$$$$
WAY-641015
csChFnd80/08072617182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.8250   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -0.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    0.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    2.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  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
  8  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
  7  4  2  0  0  0  0
  9  6  2  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (852)
854

>  <Formula> (852)
C16H15N3O2

>  <MolWeight> (852)
281.3092

>  <Cat> (852)
P3668

>  <Name> (852)
WAY-641015

>  <Synonyms> (852)
N/A

>  <Target> (852)
EZH2/EZH1,BasE,acetyl CoA carboxylase

>  <Form> (852)
free base

>  <CAS> (852)
851175-95-6

>  <URL> (852)
N/A

$$$$
