96876
  -OEChem-10051721153D

 24 25  0     0  0  0  0  0  0999 V2000
    2.6540    0.2105   -0.1224 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -0.9261   -0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    1.5450   -0.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507    0.2462    1.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    0.6537   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    1.5652    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -0.7745    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    0.6196    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -0.7087    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.9236    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -1.7605    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -0.1309   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -1.4632   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    0.6929   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961    0.9702    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947    1.9138    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    2.4185   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -1.5162   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -0.9849    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    1.9593    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -2.7905    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -2.2866   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -0.5306    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    1.1579    1.9562 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  4  1  0  0  0  0
  1 12  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08165

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$