INV
  Mrv0541 02231216122D          

 21 22  0  0  0  0            999 V2000
    0.6722   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -1.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    0.2214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -2.2536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -2.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -1.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -2.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    3.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    3.9339    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
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02429

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H13FN2O3S/c15-12-5-1-10(2-6-12)9-17-14(18)11-3-7-13(8-4-11)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)

> <INCHI_KEY>
IXDVPACDZDRCTN-UHFFFAOYSA-N

> <FORMULA>
C14H13FN2O3S

> <MOLECULAR_WEIGHT>
308.328

> <EXACT_MASS>
308.063091187

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011219367025491818

> <JCHEM_AVERAGE_POLARIZABILITY>
29.858273351619978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-fluorophenyl)methyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.5207679993333332

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.451709808077823

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949555719712858

> <JCHEM_PKA_STRONGEST_BASIC>
-1.266566120826682

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.02000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02429

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01895

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Aminosulfonyl)-N-[(4-Fluorophenyl)Methyl]-Benzamide

$$$$