
 CHEMBL1076717

 78 83  0  0  0  0  0  0  0  0999 V2000
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    9.9094    3.5621   -0.7432 H   0  0  0  0  0
    8.3058    3.4133    0.0178 H   0  0  0  0  0
   10.7182    1.5264    0.2853 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1076717

>  <PubChem CID>
46880852

>  <Formula>
C31H39F2N3O3

>  <Molecular Weight>
539.668000

>  <IUPAC Name>
[(4S,4aS,8aR)-2-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CC1=CC2=C(C=C1)OCO2)CN3CC4CCCCC4C(C3)C(=O)N5CCN(CC5)C6=CC(=C(C=C6)F)F

>  <Isomeric SMILES>
C[C@@H](CC1=CC2=C(C=C1)OCO2)CN3C[C@@H]4CCCC[C@@H]4[C@@H](C3)C(=O)N5CCN(CC5)C6=CC(=C(C=C6)F)F

>  <InChI Std. ID>
InChI=1S/C31H39F2N3O3/c1-21(14-22-6-9-29-30(15-22)39-20-38-29)17-34-18-23-4-2-3-5-25(23)26(19-34)31(37)36-12-10-35(11-13-36)24-7-8-27(32)28(33)16-24/h6-9,15-16,21,23,25-26H,2-5,10-14,17-20H2,1H3/t21-,23-,25-,26+/m0/s1

>  <InChI Key>
AFTWAHVWWPISSD-BJTUFNSYSA-N

