5324
  -OEChem-01012010243D

 24 24  0     0  0  0  0  0  0999 V2000
    1.0661    0.7725    0.0091 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    1.4361    1.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    1.4838   -1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -0.6668   -0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933   -0.7065   -0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -1.8997   -0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    0.3820    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251    0.3385    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015    0.1804   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    0.1497    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -0.3549   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -0.1662   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -0.1969    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.7522   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    0.3136   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    0.2604    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -0.2884   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -0.3430    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1847   -0.8194   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -0.8419    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -1.8647   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724   -2.8155   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    1.3177    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366    0.3167    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13726

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)

> <INCHI_KEY>
BRBKOPJOKNSWSG-UHFFFAOYSA-N

> <FORMULA>
C7H10N4O2S

> <MOLECULAR_WEIGHT>
214.24

> <EXACT_MASS>
214.052446752

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.839772706903798

> <JCHEM_AVERAGE_POLARIZABILITY>
20.38493618202816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-aminobenzenesulfonyl)guanidine

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.5247584163333333

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.532590597603436

> <JCHEM_PKA_STRONGEST_BASIC>
7.720327438886685

> <JCHEM_POLAR_SURFACE_AREA>
122.05999999999999

> <JCHEM_REFRACTIVITY>
63.75300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

$$$$