Mrv0541 07041311552D          

 21 22  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00693

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H5F6NO2/c13-11(14,15)7-3-1-2-5-6(10(20)21)4-8(12(16,17)18)19-9(5)7/h1-4H,(H,20,21)

> <INCHI_KEY>
QJTJIQBSZLFWFS-UHFFFAOYSA-N

> <FORMULA>
C12H5F6NO2

> <MOLECULAR_WEIGHT>
309.164

> <EXACT_MASS>
309.022447639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996490364037298

> <JCHEM_AVERAGE_POLARIZABILITY>
22.005092563065862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,8-bis(trifluoromethyl)quinoline-4-carboxylic acid

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.9300306683333335

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.54541496801748

> <JCHEM_PKA_STRONGEST_BASIC>
-3.018040073859527

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
58.8109

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00693

> <NAME>
2,8-bis-trifluoromethyl-4-quinoline carboxylic acid

> <UNII>
462L37KS1K

$$$$