
 CHEMBL387937

 82 86  0  0  0  0  0  0  0  0999 V2000
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   -0.1022    3.9097   -3.1139 H   0  0  0  0  0
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    0.0423    3.3999   -5.7095 H   0  0  0  0  0
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    1.0741    9.0011   -6.1080 H   0  0  0  0  0
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    6.5023    4.0711    0.2362 H   0  0  0  0  0
    7.7636    4.9519    2.1156 H   0  0  0  0  0
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    4.3228    7.0803    3.4887 H   0  0  0  0  0
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    3.6632   -0.8722    3.5169 H   0  0  0  0  0
    6.5145    0.8190    6.2619 H   0  0  0  0  0
    7.1430    1.1674    2.0117 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL387937

>  <PubChem CID>
44424131

>  <Formula>
C33H35F6N5O3

>  <Molecular Weight>
663.665000

>  <IUPAC Name>
(8R)-2-(4-acetyl-3,5-dimethylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1CN(C(=O)C2=C(N=C(N=C2OC1)N3CC(N(C(C3)C)C(=O)C)C)C4=CC=CC=C4C)CC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
C[C@@H]1CN(C(=O)C2=C(N=C(N=C2OC1)N3CC(N(C(C3)C)C(=O)C)C)C4=CC=CC=C4C)CC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C33H35F6N5O3/c1-18-13-42(16-23-10-24(32(34,35)36)12-25(11-23)33(37,38)39)30(46)27-28(26-9-7-6-8-19(26)2)40-31(41-29(27)47-17-18)43-14-20(3)44(22(5)45)21(4)15-43/h6-12,18,20-21H,13-17H2,1-5H3/t18-,20?,21?/m1/s1

>  <InChI Key>
CEEAZXFOEGOZAL-KMFTYDHNSA-N

