Mrv1909 06102216552D          

 24 25  0  0  0  0            999 V2000
   -2.1434   -3.5556    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -3.8576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -2.4286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.5556    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.8576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.4286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    3.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.6015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.1831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    2.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  0  0  0  0
 18 19  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16734

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCN1C=CC(=N1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H10F6N2O2/c15-13(16,17)9-5-8(6-10(7-9)14(18,19)20)11-1-3-22(21-11)4-2-12(23)24/h1,3,5-7H,2,4H2,(H,23,24)

> <INCHI_KEY>
WSFKMLQSYRCAQE-UHFFFAOYSA-N

> <FORMULA>
C14H10F6N2O2

> <MOLECULAR_WEIGHT>
352.236

> <EXACT_MASS>
352.064646548

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9954053329050584

> <JCHEM_AVERAGE_POLARIZABILITY>
28.107180481996615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}propanoic acid

> <JCHEM_LOGP>
3.7391849103955357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8026290481832965

> <JCHEM_PKA_STRONGEST_BASIC>
2.3518863188150454

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
82.45700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16734

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
STG-001

$$$$