Mrv1652306131722022D          

 44 47  0  0  1  0            999 V2000
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    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6499    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    1.4633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607   -0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -4.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -4.9925    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -4.3570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -4.0140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1773   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7294   -1.7035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    1.2084    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012    0.2299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.5729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB06630

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(F)=C(C=C1C1=CC=C(C=C1CN1[C@@H](C)[C@H](OC1=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1

> <INCHI_KEY>
MZZLGJHLQGUVPN-HAWMADMCSA-N

> <FORMULA>
C30H25F10NO3

> <MOLECULAR_WEIGHT>
637.518

> <EXACT_MASS>
637.167475299

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.1776454717134

> <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-{[4'-fluoro-2'-methoxy-5'-(propan-2-yl)-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
9.300928953666668

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852926023202049

> <JCHEM_POLAR_SURFACE_AREA>
38.769999999999996

> <JCHEM_REFRACTIVITY>
141.1558

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anacetrapib

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06630

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Anacetrapib

> <SYNONYMS>
Anacetrapib

$$$$