5319
  -OEChem-03221812073D

 31 32  0     0  0  0  0  0  0999 V2000
    0.9489    1.9334    0.3836 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    2.7101   -0.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    2.5583    1.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    0.7894   -1.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    1.1002    0.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231   -2.6033   -0.3455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    0.5854    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395    0.1283   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.0102    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    0.6232   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -0.0618   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -1.5278   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -0.9365   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -1.0544    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731   -0.0549   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -0.7264    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.7124   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -1.3840    1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -1.3771    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.0471    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    0.5726   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    0.3581    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -1.2969   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073   -1.5079    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    0.4605   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -0.7815    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6975   -0.7067   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485   -1.9076    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8740   -1.8905    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1585   -3.0334    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   -2.9488   -1.2739 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  5  1  0  0  0  0
  1  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09355

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)

> <INCHI_KEY>
PBCZLFBEBARBBI-UHFFFAOYSA-N

> <FORMULA>
C13H12N2O3S

> <MOLECULAR_WEIGHT>
276.311

> <EXACT_MASS>
276.05686295

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.322737815986244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.5931333756666664

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.315042788528084

> <JCHEM_PKA_STRONGEST_BASIC>
2.0922806550160216

> <JCHEM_POLAR_SURFACE_AREA>
89.26

> <JCHEM_REFRACTIVITY>
73.15270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfabenzamide

> <JCHEM_VEBER_RULE>
0

$$$$