INW
  Mrv0541 02231217292D          

 22 23  0  0  0  0            999 V2000
    0.6644   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -1.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    0.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -2.3028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -2.7153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -1.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -3.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    3.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    3.8847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    1.4097    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
 16 22  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>
DB04180

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
NTDFJEKGSGSXME-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>
-0.0011220484480966655

> <JCHEM_AVERAGE_POLARIZABILITY>
29.94696472690571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.6634699356666665

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.347246630406016

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949516161390566

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2708064561473498

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.23640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04180

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01896

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide

$$$$