Mrv1909 05201914432D          

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   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15029

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](NC1=CC(F)=CC(F)=C1)C1=CC(=CC2=C1OC(=CC2=O)N1CCOCC1)C(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1

> <INCHI_KEY>
LMJFJIDLEAWOQJ-CQSZACIVSA-N

> <FORMULA>
C24H25F2N3O4

> <MOLECULAR_WEIGHT>
457.478

> <EXACT_MASS>
457.181312623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.49651530407577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(1R)-1-[(3,5-difluorophenyl)amino]ethyl]-N,N-dimethyl-2-(morpholin-4-yl)-4-oxo-4H-chromene-6-carboxamide

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.9626316626666664

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.419477852656467

> <JCHEM_PKA_STRONGEST_BASIC>
2.162152816659311

> <JCHEM_POLAR_SURFACE_AREA>
71.11

> <JCHEM_REFRACTIVITY>
131.89769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-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>
DB15029

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-8186

$$$$