16473
  -OEChem-10061700263D

 38 40  0     0  0  0  0  0  0999 V2000
   -3.9082   -2.4992   -0.0112 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    0.6799   -0.0843 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    2.3205   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100    2.0043   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -0.3306   -0.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    0.1216   -0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    0.8348    1.5869 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    0.4055   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -0.1226    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -0.1762   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    0.1191    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.0638   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -0.4599    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -1.2293    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    1.1089   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -0.9680   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    0.4046   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -1.8685    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    0.9298   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422    0.0241   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -1.3627   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057    1.4956   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    0.3565    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538   -1.1998    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -1.2571   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    0.2655   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795   -0.3284    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326    1.1972    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    1.1385   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108   -0.4227   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -0.2100    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301   -1.5543    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -1.7400    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -1.7792   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -2.9361    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.0031   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    1.7831    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572    0.1866    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13617

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C2CN(C3CCCCC3)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20)

> <INCHI_KEY>
VPMWFZKOWULPGT-UHFFFAOYSA-N

> <FORMULA>
C14H17ClN2O3S

> <MOLECULAR_WEIGHT>
328.81

> <EXACT_MASS>
328.0648413

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.364874790170774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2-cyclohexyl-3-oxo-2,3-dihydro-1H-isoindole-5-sulfonamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.0318115206666665

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.53117345817942

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.845770212745945

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2409771667996066

> <JCHEM_POLAR_SURFACE_AREA>
80.47

> <JCHEM_REFRACTIVITY>
81.46129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clorexolone

> <JCHEM_VEBER_RULE>
0

$$$$