Mrv1909 05201914372D          

 40 45  0  0  0  0            999 V2000
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    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6996    0.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14950

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=C(OC2=C1C(F)=C(C=C2)C1=C(C)C=CC(=C1)C(=O)NC1(CC1)C1=NC=CC=N1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H24F2N4O3/c1-17-4-5-19(28(38)37-31(12-13-31)30-35-14-3-15-36-30)16-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(40-23)18-6-8-20(32)9-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,34,39)(H,37,38)

> <INCHI_KEY>
LZAUGCMVNLZVJV-UHFFFAOYSA-N

> <FORMULA>
C31H24F2N4O3

> <MOLECULAR_WEIGHT>
538.555

> <EXACT_MASS>
538.181646975

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
55.83374136184378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.992958812666666

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.40089546477376

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.797893348488525

> <JCHEM_PKA_STRONGEST_BASIC>
0.42507878296671264

> <JCHEM_POLAR_SURFACE_AREA>
97.12

> <JCHEM_REFRACTIVITY>
146.51179999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <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>
DB14950

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-929075

$$$$