KIN
  Mrv0541 02241213492D          

 27 29  0  0  0  0            999 V2000
    4.6747   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181   -2.2708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911   -2.5727    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161   -1.1438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -1.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -0.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168   -1.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    2.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 23  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5 22  2  0  0  0  0
  6 22  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08043

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC(NC(=O)NC2=CC=C(OC3=CC=NC=C3)C=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)

> <INCHI_KEY>
DDDLGNOZDKDSEG-UHFFFAOYSA-N

> <FORMULA>
C19H14F3N3O2

> <MOLECULAR_WEIGHT>
373.3286

> <EXACT_MASS>
373.103811322

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08190457356184795

> <JCHEM_AVERAGE_POLARIZABILITY>
33.38123165259256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.279118398666665

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.059730097975507

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.54097560855552

> <JCHEM_PKA_STRONGEST_BASIC>
5.9505853752194104

> <JCHEM_POLAR_SURFACE_AREA>
63.25

> <JCHEM_REFRACTIVITY>
96.11039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08043

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA

$$$$