
 CHEMBL251111

 69 74  0  0  0  0  0  0  0  0999 V2000
    0.8882   -0.2780   -0.1493 C   0  0  0  0  0
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    3.7100    0.9047   -2.3426 H   0  0  0  0  0
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    9.6115    4.3217   -1.0251 H   0  0  0  0  0
    7.7174    5.9616   -1.3601 H   0  0  0  0  0
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    8.2091    5.6885    3.8521 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL251111

>  <PubChem CID>
44441928

>  <Formula>
C28H34N4O3

>  <Molecular Weight>
474.605000

>  <IUPAC Name>
3-[1-[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCC(CC4)N5C6=CC=CC=C6NC5=O

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCC(CC4)N5C6=CC=CC=C6NC5=O

>  <InChI Std. ID>
InChI=1S/C28H34N4O3/c1-30-17-20(14-19-15-22-18(16-25(19)30)6-5-9-26(22)35-2)27(33)31-12-10-21(11-13-31)32-24-8-4-3-7-23(24)29-28(32)34/h3-9,19-21,25H,10-17H2,1-2H3,(H,29,34)/t19-,20-,25-/m1/s1

>  <InChI Key>
LTEYDHXSVIXJGA-UMEGOILYSA-N

