Mrv1909 05201914512D          

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M  END
> <DATABASE_ID>
DB15120

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1CCCN1C1=CC=C(OC2=CC3=C(CCN(CC3)C3CCC3)C=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2

> <INCHI_KEY>
YFRBKEVUUCQYOW-UHFFFAOYSA-N

> <FORMULA>
C23H27N3O2

> <MOLECULAR_WEIGHT>
377.488

> <EXACT_MASS>
377.210327121

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.98720078659329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{6-[(3-cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy]pyridin-3-yl}pyrrolidin-2-one

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.359177181999999

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.4009485133575

> <JCHEM_POLAR_SURFACE_AREA>
45.67

> <JCHEM_REFRACTIVITY>
109.7491

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 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>
DB15120

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK-239512

$$$$