1536
  -OEChem-10051721223D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.0609   -0.3919   -1.5324 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001   -1.6314   -2.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    0.8615   -2.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513    1.1918    1.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    2.8365   -0.6757 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -0.1415   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -0.6525   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -1.2346   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    1.1421   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216   -1.0373    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    1.3396    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    0.2498    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    0.4012    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -1.9617   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    0.1458    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -2.2024    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    2.7156    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -2.2173    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -1.1635    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    1.7502   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -2.2400   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    1.9992   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    0.4041    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -2.8019   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193   -2.3951    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -2.0200    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -3.1043    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    3.3378    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358    2.6968    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    3.1878    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674   -3.2364    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -1.3775    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123    0.9767    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774    2.1535    1.1589 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  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  3  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  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
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08528

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$