IOC
  Mrv0541 02231217452D          

 23 24  0  0  0  0            999 V2000
    0.5928   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928   -2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    0.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   -2.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362   -2.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -1.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -3.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5506    3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    2.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9796    1.3819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    3.0319    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
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 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
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 15 20  1  0  0  0  0
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 17 23  1  0  0  0  0
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 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04549

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
AANTYZRUJFNZFI-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>
-0.0011220598818653216

> <JCHEM_AVERAGE_POLARIZABILITY>
30.055359461699204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-sulfamoyl-N-[(2,3,4-trifluorophenyl)methyl]benzamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.806171872

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.322384390313168

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949512757673022

> <JCHEM_PKA_STRONGEST_BASIC>
-1.270879247618573

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.45280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04549

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01902

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide

$$$$