69594
  -OEChem-10061700273D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.7422   -2.1712    0.0277 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    1.0459   -0.1070 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    0.4378   -0.1011 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178    2.2941   -0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667    0.3090   -0.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -0.5471   -0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    1.7516   -0.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764    1.3109    1.5618 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.6409    1.5684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.0290   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -0.2753   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    0.5411   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -1.4155   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.6616   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -2.2317    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    1.6208   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -2.3160    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -3.3138    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446    2.2388    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    0.8811    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    0.0284    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    1.5984    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13663

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7ClN2O4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H,(H2,8,10,11)(H2,9,12,13)

> <INCHI_KEY>
NENBAISIHCWPKP-UHFFFAOYSA-N

> <FORMULA>
C6H7ClN2O4S2

> <MOLECULAR_WEIGHT>
270.7

> <EXACT_MASS>
269.9535768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
22.586059769203306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chlorobenzene-1,3-disulfonamide

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-0.21064796833333335

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.540290961203839

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.588179058727189

> <JCHEM_POLAR_SURFACE_AREA>
120.32

> <JCHEM_REFRACTIVITY>
55.17860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salco

> <JCHEM_VEBER_RULE>
0

$$$$