86764100
  -OEChem-05201910333D

 44 46  0     0  0  0  0  0  0999 V2000
    4.9707   -1.8708    1.1707 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645   -1.9063   -0.9978 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6455   -1.0306    0.0677 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -0.7851    0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -2.0490    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077    2.4982    0.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -1.1922    0.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8362    0.2151    0.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    1.5346    0.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -0.0606    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -0.2491    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167    1.1957    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -0.3589   -1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -0.3188    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999   -0.5388   -1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3458   -1.0874    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976    1.3802    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943   -0.6088    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -0.4989    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434   -2.5272    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184    2.4709    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -0.2876   -2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    0.3473    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203    0.2148    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855    1.3756    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -1.1189    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    2.6158    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717    2.6408    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -0.2357    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -0.6262   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -0.5539    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -2.6483    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -2.6774   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -3.3068    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364    2.3207    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369    3.0770    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    3.0533   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -1.0488   -2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    0.7032   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -0.4591   -3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8469    0.3179    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710    1.3356    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3331    3.5338   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    3.5825    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 41  1  0  0  0  0
  9 23  1  0  0  0  0
  9 28  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14899

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)NC(=O)C(C)=C1C1=C(C)C=C(OC2=NC=CC=C2C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27)

> <INCHI_KEY>
AKQXQLUNFKDZBN-UHFFFAOYSA-N

> <FORMULA>
C19H16F3N3O3

> <MOLECULAR_WEIGHT>
391.35

> <EXACT_MASS>
391.114375876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.5111148329619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-dimethyl-6-(2-methyl-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.3301822513333335

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.979509484513066

> <JCHEM_PKA_STRONGEST_BASIC>
1.0497248307299718

> <JCHEM_POLAR_SURFACE_AREA>
71.53

> <JCHEM_REFRACTIVITY>
96.31850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$