Mrv1652312211617412D          

 22 23  0  0  0  0            999 V2000
   -4.2843   -0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.2012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -1.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    0.2245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -0.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  2  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  5  7  1  0  0  0  0
  8 15  2  0  0  0  0
  3  4  2  0  0  0  0
  8 16  2  0  0  0  0
  7  8  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  2  0  0  0  0
  9 10  2  0  0  0  0
 19 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05015

> <DATABASE_NAME>
drugbank

> <SMILES>
ONC(=O)\C=C\C1=CC=CC(=C1)S(=O)(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+

> <INCHI_KEY>
NCNRHFGMJRPRSK-MDZDMXLPSA-N

> <FORMULA>
C15H14N2O4S

> <MOLECULAR_WEIGHT>
318.35

> <EXACT_MASS>
318.067428113

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.989288963665444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.8136272029999998

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.563349801279497

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.818543000837779

> <JCHEM_PKA_STRONGEST_BASIC>
-5.1294939254006735

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
83.4789

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
belinostat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05015

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Belinostat

> <SYNONYMS>
Belinostat

> <PRODUCTS>
Beleodaq

$$$$