ILF
  Mrv0541 02241213462D          

 30 32  0  0  0  0            999 V2000
    0.3587    3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    1.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -0.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -2.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -3.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -3.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    3.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    3.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    4.7162    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    3.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    3.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -1.0588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.8838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -0.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.0588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -4.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -4.3909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -3.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -2.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 26  2  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07977

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(C=CS1)C(=O)NC1=C(F)C=C(C=C1F)C1=CC(OC(F)(F)F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)

> <INCHI_KEY>
CGNHUSCKOHDSMR-UHFFFAOYSA-N

> <FORMULA>
C19H10F5NO4S

> <MOLECULAR_WEIGHT>
443.344

> <EXACT_MASS>
443.025069528

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998535452526992

> <JCHEM_AVERAGE_POLARIZABILITY>
37.46127535027834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3,5-difluoro-3'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl]carbamoyl}thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
5.999335723666666

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.06441141999205

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1683165830538975

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8241245509373

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
94.37689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07977

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID

$$$$