HS4
  Mrv0541 02241213442D          

 21 22  0  0  0  0            999 V2000
    2.0767   -0.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.7889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -1.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -1.2014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221   -0.7889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -1.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   -0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  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  2  0  0  0  0
 16 21  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
M  END
> <DATABASE_ID>
DB07920

> <DATABASE_NAME>
drugbank

> <SMILES>
O=NC(=O)CNS(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2

> <INCHI_KEY>
OGRPZMQLAVBWPV-UHFFFAOYSA-N

> <FORMULA>
C14H12N2O4S

> <MOLECULAR_WEIGHT>
304.321

> <EXACT_MASS>
304.051777572

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006926191919931108

> <JCHEM_AVERAGE_POLARIZABILITY>
29.672366173137114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[1,1'-biphenyl]-4-sulfonamido}-N-oxoacetamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.423441802333333

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.864091888473752

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.159204322117368

> <JCHEM_POLAR_SURFACE_AREA>
92.66999999999999

> <JCHEM_REFRACTIVITY>
75.99850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07920

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide

$$$$