
 CHEMBL251116

 77 82  0  0  0  0  0  0  0  0999 V2000
    7.0753   -1.1100    3.0989 C   0  0  0  0  0
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    7.7418    4.5520   -3.5297 H   0  0  0  0  0
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    9.8234    7.5691    0.9270 H   0  0  0  0  0
   11.8577    6.4549   -0.0116 H   0  0  0  0  0
   11.5647    4.5544   -1.5858 H   0  0  0  0  0
    6.3008    5.2432    0.9758 H   0  0  0  0  0
    5.9735    5.8311   -0.6884 H   0  0  0  0  0
    5.6343    8.7252   -0.3281 H   0  0  0  0  0
    3.7097   10.0981    0.3847 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL251116

>  <PubChem CID>
44441873

>  <Formula>
C32H38N4O3

>  <Molecular Weight>
526.681000

>  <IUPAC Name>
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(6-phenylmethoxypyridin-2-yl)piperazin-1-yl]methanone

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=NC(=CC=C5)OCC6=CC=CC=C6

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=NC(=CC=C5)OCC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C32H38N4O3/c1-34-21-26(18-25-19-27-24(20-28(25)34)10-6-11-29(27)38-2)32(37)36-16-14-35(15-17-36)30-12-7-13-31(33-30)39-22-23-8-4-3-5-9-23/h3-13,25-26,28H,14-22H2,1-2H3/t25-,26-,28-/m1/s1

>  <InChI Key>
FXCGZOIUXOVRMD-STROYTFGSA-N

