F2B
  Mrv0541 02241213372D          

 22 23  0  0  0  0            999 V2000
    0.6131   -0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -1.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    0.1328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -2.3422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -2.7547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -1.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295   -3.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    2.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    3.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    2.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    3.0203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    1.3703    0.0000 F   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
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07742

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC=CC(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C14H12F2N2O3S/c15-12-3-1-2-10(13(12)16)8-18-14(19)9-4-6-11(7-5-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)

> <INCHI_KEY>
QASSMVGOSBNFQY-UHFFFAOYSA-N

> <FORMULA>
C14H12F2N2O3S

> <MOLECULAR_WEIGHT>
326.318

> <EXACT_MASS>
326.05366936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011220639238770508

> <JCHEM_AVERAGE_POLARIZABILITY>
29.940753041881017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,3-difluorophenyl)methyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.6634699356666665

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.312865851049144

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949511600223834

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2708781656732477

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.23640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07742

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE

$$$$