IOE
  Mrv0541 02231216032D          

 23 24  0  0  0  0            999 V2000
    0.7066   -0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    0.2290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -2.2460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -2.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -1.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -2.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    1.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    1.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    1.4665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    3.9415    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    1.4665    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 23  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02221

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H11F3N2O3S/c15-9-5-12(16)11(13(17)6-9)7-19-14(20)8-1-3-10(4-2-8)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)

> <INCHI_KEY>
DVTYOTODFLDHRL-UHFFFAOYSA-N

> <FORMULA>
C14H11F3N2O3S

> <MOLECULAR_WEIGHT>
344.309

> <EXACT_MASS>
344.044247533

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011221678149701392

> <JCHEM_AVERAGE_POLARIZABILITY>
30.041348819984794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-sulfamoyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.806171872

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.248607105942027

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949474371522165

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2750837378848103

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.45280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02221

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01903

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide

$$$$