Mrv1909 05201914372D          

 32 35  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB14943

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1C[C@H](N)C[C@@H](C1)C1=C(NC(=O)C2=NC(=C(F)C=C2)C2=C(F)C=CC=C2F)C=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)/t13-,14+,15-/m0/s1

> <INCHI_KEY>
VRQXRVAKPDCRCI-ZNMIVQPWSA-N

> <FORMULA>
C24H23F3N4O

> <MOLECULAR_WEIGHT>
440.47

> <EXACT_MASS>
440.182395866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.581469247069926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.385225605666667

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.029435792707934

> <JCHEM_PKA_STRONGEST_BASIC>
10.278850049000871

> <JCHEM_POLAR_SURFACE_AREA>
80.89999999999999

> <JCHEM_REFRACTIVITY>
116.3863

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-03 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>
DB14943

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LGH-447

$$$$