Mrv1909 05201915052D          

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M  END
> <DATABASE_ID>
DB15261

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC=C(Cl)C(=C1)C(=O)OC(C)(C)C(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3

> <INCHI_KEY>
JEDYYFXHPAIBGR-UHFFFAOYSA-N

> <FORMULA>
C20H18ClF3N2O6

> <MOLECULAR_WEIGHT>
474.815

> <EXACT_MASS>
474.08054864

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.11463956174717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl 2-{2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]benzoyloxy}-2-methylpropanoate

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.014559528666666

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5973056598569562

> <JCHEM_POLAR_SURFACE_AREA>
93.22000000000001

> <JCHEM_REFRACTIVITY>
108.1146

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-04 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>
DB15261

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Butafenacil

> <SYNONYMS>
INSPIRE

$$$$