BSB
  Mrv0541 02231215422D          

 20 21  0  0  0  0            999 V2000
    0.7758   -0.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -1.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -0.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -1.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    0.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -2.2456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -2.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172   -1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -2.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01748

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O3S/c15-20(18,19)13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)(H2,15,18,19)

> <INCHI_KEY>
CZKNSZUJCJHTTM-UHFFFAOYSA-N

> <FORMULA>
C14H14N2O3S

> <MOLECULAR_WEIGHT>
290.338

> <EXACT_MASS>
290.072513014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011219382826058914

> <JCHEM_AVERAGE_POLARIZABILITY>
29.742356292690733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.3780660630000001

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.446671887392858

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949555267210691

> <JCHEM_PKA_STRONGEST_BASIC>
-1.266565124719983

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
76.80360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01748

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00761

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Benzyl-4-Sulfamoyl-Benzamide

$$$$