Mrv1909 05201915312D          

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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15437

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C=C(C(C)C)C(F)=C1)C1=C(CN2[C@@H](C)[C@H](OC2=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)CC(C)(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C31H34F7NO3/c1-16(2)23-12-24(26(41-6)13-25(23)32)22-7-8-29(4,5)14-19(22)15-39-17(3)27(42-28(39)40)18-9-20(30(33,34)35)11-21(10-18)31(36,37)38/h9-13,16-17,27H,7-8,14-15H2,1-6H3/t17-,27-/m0/s1

> <INCHI_KEY>
GBHPDJQHZADVAA-SOKVYYICSA-N

> <FORMULA>
C31H34F7NO3

> <MOLECULAR_WEIGHT>
601.606

> <EXACT_MASS>
601.2426911

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.57302037768008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-({2-[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]-5,5-dimethylcyclohex-1-en-1-yl}methyl)-4-methyl-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
8.941004303666666

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849750252203701

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
145.35200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-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>
1

> <DRUGBANK_ID>
DB15437

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rocacetrapib

> <SYNONYMS>
Rocacetrapib

$$$$