Mrv1909 05201914272D          

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M  END
> <DATABASE_ID>
DB14799

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H](C1COC1)C1=C(Cl)C2=C(CCN(CC3=C(OC)C=C(C)NC3=O)C2=O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1

> <INCHI_KEY>
RXCVUHMIWHRLDF-HXUWFJFHSA-N

> <FORMULA>
C22H24Cl2N2O5

> <MOLECULAR_WEIGHT>
467.34

> <EXACT_MASS>
466.1062273

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.200074634909186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,8-dichloro-7-[(R)-methoxy(oxetan-3-yl)methyl]-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-1-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
1.856150136333333

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.136596547919543

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4245395196647948

> <JCHEM_POLAR_SURFACE_AREA>
77.1

> <JCHEM_REFRACTIVITY>
121.09659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-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>
DB14799

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-06821497

$$$$