ILH
  Mrv0541 02241213462D          

 32 34  0  0  0  0            999 V2000
   -1.2507    3.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    2.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069    2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    0.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564    1.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    1.2505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -0.0844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -1.7642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -0.4293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -2.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -0.5793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.6686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -0.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -2.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -3.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07978

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(C=CC1)C(=O)NC1=C(F)C(F)=C(C(F)=C1F)C1=CC(OC(F)(F)F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)

> <INCHI_KEY>
ULMUPVXFUDHRGH-UHFFFAOYSA-N

> <FORMULA>
C20H10F7NO4

> <MOLECULAR_WEIGHT>
461.2865

> <EXACT_MASS>
461.049805248

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0098759783644549

> <JCHEM_AVERAGE_POLARIZABILITY>
36.6622548707289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2,3,5,6-tetrafluoro-3'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl]carbamoyl}cyclopenta-1,3-diene-1-carboxylic acid

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
5.452554344333333

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.000187146594982

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3188098945196858

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6058042390532525

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
94.58600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07978

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID

$$$$