Mrv1909 06132017132D          

 14 14  0  0  0  0            999 V2000
    0.2290    1.0166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    0.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    1.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    1.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470    1.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    0.6139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400   -1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -1.8424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00201

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7ClN2O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,(H3,9,10,11)

> <INCHI_KEY>
AZEPYUPSYWCRBG-UHFFFAOYSA-N

> <FORMULA>
C7H7ClN2O3S

> <MOLECULAR_WEIGHT>
234.66

> <EXACT_MASS>
233.986590497

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997582408600922

> <JCHEM_AVERAGE_POLARIZABILITY>
20.43382763819718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-chlorobenzenesulfonyl)urea

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.8383840339999998

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.5214199707342

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3834879633474952

> <JCHEM_POLAR_SURFACE_AREA>
89.26

> <JCHEM_REFRACTIVITY>
51.26330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00201

> <NAME>
4-Chlorobenzenesulfonylurea

> <CAS_NUMBER>
22663-37-2

$$$$