
 CHEMBL398655

 64 68  0  0  0  0  0  0  0  0999 V2000
    0.9892   -0.4129    0.0848 C   0  0  0  0  0
    2.3803   -0.2116    0.4835 N   0  0  0  0  0
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    0.8837   -0.4910   -1.0032 H   0  0  0  0  0
    2.5092    1.8164    0.9862 H   0  0  0  0  0
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    3.3478   -1.1085   -2.0717 H   0  0  0  0  0
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    1.8964   -2.7358   -0.6617 H   0  0  0  0  0
    2.3588   -2.9424    1.0402 H   0  0  0  0  0
    6.0524   -1.7338   -0.7997 H   0  0  0  0  0
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    4.0381   -7.1475   -0.2973 H   0  0  0  0  0
    2.5164   -5.3533    0.4392 H   0  0  0  0  0
    8.2033   -4.5613   -3.6981 H   0  0  0  0  0
    6.7129   -5.5108   -3.7676 H   0  0  0  0  0
    7.9554   -5.8298   -2.4950 H   0  0  0  0  0
    6.8906    1.3344    0.1161 H   0  0  0  0  0
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    8.7935    1.9347   -1.3272 H   0  0  0  0  0
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   10.5900    2.7531   -2.0186 H   0  0  0  0  0
   12.3473    3.3434   -3.5870 H   0  0  0  0  0
   12.1000    5.3317   -5.0757 H   0  0  0  0  0
    8.3030    5.9466   -3.4283 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
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  3 37  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
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  9 15  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL398655

>  <PubChem CID>
44441874

>  <Formula>
C25H32N4O3

>  <Molecular Weight>
436.556000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=CC(=O)N5

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=CC(=O)N5

>  <InChI Std. ID>
InChI=1S/C25H32N4O3/c1-27-16-19(13-18-14-20-17(15-21(18)27)5-3-6-22(20)32-2)25(31)29-11-9-28(10-12-29)23-7-4-8-24(30)26-23/h3-8,18-19,21H,9-16H2,1-2H3,(H,26,30)/t18-,19-,21-/m1/s1

>  <InChI Key>
BNGQXABJFRJMKO-SFHLNBCPSA-N

