6918638
  -OEChem-10051723333D

 36 37  0     0  0  0  0  0  0999 V2000
   -2.8405   -0.4591   -1.2818 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -1.2489   -1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -0.0693   -2.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -1.2033    0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7754    1.0582   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    0.9442   -0.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934    0.8437   -0.8315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -1.3361   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.1103   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.8115    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -2.2630    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    1.7154    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -2.7382    1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -2.9639    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    2.2786   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    1.8898    1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -1.5769    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111    3.0269   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    2.6383    2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    3.2068    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.4797   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148   -0.3416   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -0.4085   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951    0.8682    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -2.4496    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -3.2929    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -3.6838    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    2.1793   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.4492    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -2.3615    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    3.4741   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565    2.7777    3.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741    3.7898    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    0.3448   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869    1.5461   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254    1.4867   -1.7973 H   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  8  1  0  0  0  0
  4 22  2  0  0  0  0
  5  7  1  0  0  0  0
  5 36  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05015

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NCNRHFGMJRPRSK-MDZDMXLPSA-N/SDF?record_type=3d

> <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

$$$$