89785
  -OEChem-06132013133D

 21 21  0     0  0  0  0  0  0999 V2000
    4.5617   -1.0925    0.2127 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216    1.2482   -0.2558 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    2.5674    0.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    1.0939   -1.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -1.5686   -0.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.1622    0.7209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -1.7460    1.2569 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    0.5949   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.3643   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    1.0324    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -0.8862   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    0.5105    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -0.4488    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -1.1031    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -0.7235   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167    1.7739    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    0.4807    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -1.6340   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    0.8596    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -2.6534    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -1.3366    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  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
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00201

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$