Mrv1909 05201914332D          

 28 30  0  0  0  0            999 V2000
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   -2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14899

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB14899

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tavapadon

> <SYNONYMS>
PF-06649751; Tavapadon

$$$$