ILC
  Mrv0541 02241213462D          

 26 28  0  0  0  0            999 V2000
    0.7968    3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113    2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -3.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -3.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -1.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -0.8963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -1.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -4.2283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -3.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -3.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -2.3818    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
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 22  2  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07976

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(=C1)C1=CC=C(NC(=O)C2=C(SC=C2)C(O)=O)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14FNO4S/c1-25-13-4-2-3-11(9-13)12-5-6-16(15(20)10-12)21-18(22)14-7-8-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
GIUMGVUBDBDTDX-UHFFFAOYSA-N

> <FORMULA>
C19H14FNO4S

> <MOLECULAR_WEIGHT>
371.382

> <EXACT_MASS>
371.062756836

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998527642164262

> <JCHEM_AVERAGE_POLARIZABILITY>
36.955675622630096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.267850935333332

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.926313736909828

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.168426738246857

> <JCHEM_PKA_STRONGEST_BASIC>
-4.547256910745647

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
97.55339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07976

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}THIOPHENE-2-CARBOXYLIC ACID

$$$$