IOF
  Mrv0541 02231216312D          

 23 24  0  0  0  0            999 V2000
    0.6092   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -1.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    0.2118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -2.2632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526   -2.6757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -1.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -2.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    2.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    2.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    3.0993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    3.9243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    3.0993    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 21  1  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
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02861

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
DEHMSTGBNAXEGX-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>
-0.0011219587457233064

> <JCHEM_AVERAGE_POLARIZABILITY>
30.083101090496456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-sulfamoyl-N-[(3,4,5-trifluorophenyl)methyl]benzamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.806171872

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.393102884127808

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949549157026118

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2667019646331394

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.45280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02861

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01904

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide

$$$$