MAJ
  Mrv0541 02241213542D          

 13 14  0  0  0  0            999 V2000
   -0.2882    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    0.7143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    1.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08165

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C2CCCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,10,11,12)

> <INCHI_KEY>
XVQJTFMKKZBBSX-UHFFFAOYSA-N

> <FORMULA>
C9H11NO2S

> <MOLECULAR_WEIGHT>
197.254

> <EXACT_MASS>
197.051049291

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0003487699568794168

> <JCHEM_AVERAGE_POLARIZABILITY>
20.220260283986097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydro-1H-indene-5-sulfonamide

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.5869621266666665

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.457309437062463

> <JCHEM_POLAR_SURFACE_AREA>
60.16

> <JCHEM_REFRACTIVITY>
51.097100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08165

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
indane-5-sulfonamide

$$$$