15942672
  -OEChem-10051721133D

 41 43  0     0  0  0  0  0  0999 V2000
   -8.2754    0.5823    0.2352 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5053   -1.3680   -0.3192 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2761   -0.6514    1.7211 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140   -1.2543   -0.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    0.9700   -0.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   -0.5374    0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -1.1932    0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    2.0321    0.8835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960    0.2007   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8991    0.3614    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233   -0.3766    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -1.2086   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    1.5161   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474    1.6769   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -1.2389   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -2.3581    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -0.0737   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201    2.2542   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889   -0.1375   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -2.3733    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -0.0891   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2116   -0.2552    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -0.1601   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    0.3629    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1187    0.3827   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    1.4586    1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943    1.4776   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685   -1.4021    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    2.0340   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -1.4882    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7522    2.2678   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -2.0570    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -3.2472    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689    0.8513   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811    3.2786   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -3.2719    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323    0.8006   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -0.0546    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -0.0221   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    1.9155    2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910    1.9529   -0.8835 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 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 32  1  0  0  0  0
  8 26  2  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 28  1  0  0  0  0
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 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08043

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$