Mrv1909 05201914372D          

 36 40  0  0  1  0            999 V2000
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   -5.6391   -5.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9256   -6.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB14948

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](OC(=O)NC1=C(ON=C1C)C1=CC=C(C=C1)C1=CC=C(C=C1)C1(CC1)C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1

> <INCHI_KEY>
GQBRZBHEPUQRPL-LJQANCHMSA-N

> <FORMULA>
C29H26N2O5

> <MOLECULAR_WEIGHT>
482.536

> <EXACT_MASS>
482.184171945

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.690369080733724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{4'-[3-methyl-4-({[(1R)-1-phenylethoxy]carbonyl}amino)-1,2-oxazol-5-yl]-[1,1'-biphenyl]-4-yl}cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
5.954685844666668

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.427910210840645

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.534168303916845

> <JCHEM_PKA_STRONGEST_BASIC>
0.6692007069813977

> <JCHEM_POLAR_SURFACE_AREA>
101.66

> <JCHEM_REFRACTIVITY>
136.34029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e-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>
DB14948

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-986020

> <SALTS>
BMS-986020 sodium

$$$$