31388
  -OEChem-09301815473D

 20 20  0     0  0  0  0  0  0999 V2000
    3.9283   -0.7669    1.2092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    0.2534   -0.4384 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    1.6460   -0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -0.7834   -1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -0.1328    1.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    0.1136   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -0.1093    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    1.2242    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032   -1.1086   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    1.1128    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -1.2201   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976   -0.2290    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    2.1841    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -1.9883   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    1.9854    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657   -2.1776   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -1.2373    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519    0.4656    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -0.0109   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    0.5797    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14708

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCl

> <INCHI_IDENTIFIER>
InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3

> <INCHI_KEY>
NXTVQNIVUKXOIL-UHFFFAOYSA-N

> <FORMULA>
C7H8ClNO2S

> <MOLECULAR_WEIGHT>
205.66

> <EXACT_MASS>
204.9964274

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
19.31019617655261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-chloro-4-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
1.854912559333333

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.887464325110907

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
48.593399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-chloro-p-toluenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$