
 CHEMBL361596

 79 84  0  0  0  0  0  0  0  0999 V2000
    3.0904   -3.9443   -0.7167 C   0  0  0  0  0
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    1.6329   -2.5371    0.0110 H   0  0  0  0  0
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    3.8528    1.8584   -3.2611 H   0  0  0  0  0
    3.4935    0.1522   -3.5516 H   0  0  0  0  0
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    0.9729   -0.6258   -3.1820 H   0  0  0  0  0
    0.9487    0.9786   -0.5758 H   0  0  0  0  0
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    2.8519    3.3072   -4.5622 H   0  0  0  0  0
    1.1832    4.9163   -8.3273 H   0  0  0  0  0
    2.5470    6.6485   -9.3805 H   0  0  0  0  0
    4.9472    6.8879   -8.8061 H   0  0  0  0  0
    5.9832    5.3294   -7.1776 H   0  0  0  0  0
    4.6618    3.5288   -6.1697 H   0  0  0  0  0
   -1.3526    4.2658   -8.0105 H   0  0  0  0  0
   -2.4980    3.2009   -8.8070 H   0  0  0  0  0
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   -1.3252    2.9772   -6.0758 H   0  0  0  0  0
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    0.3002    2.9029  -11.0036 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL361596

>  <PubChem CID>
10290137

>  <Formula>
C33H34F6N4O2

>  <Molecular Weight>
632.651000

>  <IUPAC Name>
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1CCN(C1)C2CCN(CC2)C3=NC4=C(C(=C3)C5=CC=CC=C5)C(=O)N(CCCO4)CC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
C1CCN(C1)C2CCN(CC2)C3=NC4=C(C(=C3)C5=CC=CC=C5)C(=O)N(CCCO4)CC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C33H34F6N4O2/c34-32(35,36)24-17-22(18-25(19-24)33(37,38)39)21-43-13-6-16-45-30-29(31(43)44)27(23-7-2-1-3-8-23)20-28(40-30)42-14-9-26(10-15-42)41-11-4-5-12-41/h1-3,7-8,17-20,26H,4-6,9-16,21H2

>  <InChI Key>
AFBDOVSBEISTQY-UHFFFAOYSA-N

