125482193
  -OEChem-06102212553D

 34 35  0     0  0  0  0  0  0999 V2000
    2.9432    3.3828   -1.0741 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    3.3946    1.0922 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    3.6033   -0.0803 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965   -3.0040    0.0943 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -1.5234   -0.9440 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993   -1.5076    1.2223 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8811    1.3382   -0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540    0.0716    1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -1.2004    0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -0.3795    0.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.4801   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645   -1.0374   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663   -0.8268    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169    1.4447   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -0.7822    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675   -1.3231   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326    0.9038   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -2.2686   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -2.3458   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    0.6016    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280    0.1931   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    2.9244   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390   -1.6829    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419    0.5038    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851   -0.4354    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675   -1.7424    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -2.4030   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    1.5691   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186   -3.0058   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -3.1006   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    1.0233    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565    1.1279   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -0.1987   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7934    1.5408   -0.4892 H   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
  7 34  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
 13 25  1  0  0  0  0
 13 26  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
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16734

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WSFKMLQSYRCAQE-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$