ILB
  Mrv0541 02241213462D          

 30 32  0  0  0  0            999 V2000
    2.4665    1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -1.4451    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -0.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    1.2729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    1.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -1.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -2.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -1.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -0.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904    0.3395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    0.8692    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3 16  2  0  0  0  0
  3 27  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 18  2  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07975

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(CCC1)C(=O)NC1=C(F)C=C(C=C1F)C1=CC=CC(OC(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14F5NO4/c21-15-8-11(10-3-1-4-12(7-10)30-20(23,24)25)9-16(22)17(15)26-18(27)13-5-2-6-14(13)19(28)29/h1,3-4,7-9H,2,5-6H2,(H,26,27)(H,28,29)

> <INCHI_KEY>
VTGXLCZUWFYELR-UHFFFAOYSA-N

> <FORMULA>
C20H14F5NO4

> <MOLECULAR_WEIGHT>
427.3215

> <EXACT_MASS>
427.084298966

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000121376115773

> <JCHEM_AVERAGE_POLARIZABILITY>
37.0582231758629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
5.529072128333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.714036573741184

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8560257907335034

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5492261858149625

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
93.03659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07975

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID

$$$$