SBN
  Mrv0541 02241214092D          

 20 21  0  0  0  0            999 V2000
   -0.0765    2.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    0.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -1.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -1.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    0.4725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    2.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055   -2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  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
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08528

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC(C)=C1)S(=O)(=O)C1=C(C#N)C(N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3

> <INCHI_KEY>
SWGDXLAZBZDUBR-UHFFFAOYSA-N

> <FORMULA>
C15H14N2O2S

> <MOLECULAR_WEIGHT>
286.349

> <EXACT_MASS>
286.077598392

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.021000873901279e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
29.340071180898082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-(3,5-dimethylbenzenesulfonyl)benzonitrile

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.982093473

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.65195073384644

> <JCHEM_PKA_STRONGEST_BASIC>
0.9552561896174152

> <JCHEM_POLAR_SURFACE_AREA>
83.95

> <JCHEM_REFRACTIVITY>
80.0946

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08528

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE

$$$$