IOA
  Mrv0541 02231216382D          

 22 23  0  0  0  0            999 V2000
    0.7207   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -2.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227   -1.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    0.2353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -2.2397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -1.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -2.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    1.4728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    3.1228    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
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03039

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
KEGUALXMKQVDIO-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>
-0.0011220663321319102

> <JCHEM_AVERAGE_POLARIZABILITY>
29.939056274393653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,5-difluorophenyl)methyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.6634699356666665

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.307154562419154

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949510916652182

> <JCHEM_PKA_STRONGEST_BASIC>
-1.270874030237109

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.23640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03039

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01900

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide

$$$$