
 CHEMBL398656

 67 72  0  0  0  0  0  0  0  0999 V2000
    1.8954   -1.6521    2.3560 C   0  0  0  0  0
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    4.6847    1.0097    0.8844 H   0  0  0  0  0
    5.9314   -0.8546    0.8779 H   0  0  0  0  0
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    6.3858   -3.3208    0.2261 H   0  0  0  0  0
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    2.0743   -6.2704    0.2516 H   0  0  0  0  0
    8.5161   -6.0566   -2.7584 H   0  0  0  0  0
    7.0054   -6.7867   -3.3141 H   0  0  0  0  0
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    3.3542    2.5642    1.0193 H   0  0  0  0  0
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    4.1771    4.8747    0.8264 H   0  0  0  0  0
    5.1807    3.8187   -0.1396 H   0  0  0  0  0
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    1.6973    8.4990    0.6413 H   0  0  0  0  0
    3.5267    6.8619    0.5885 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL398656

>  <PubChem CID>
44441881

>  <Formula>
C27H32N6O2

>  <Molecular Weight>
472.593000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=NC6=NC=CN=C6C=C5

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=NC6=NC=CN=C6C=C5

>  <InChI Std. ID>
InChI=1S/C27H32N6O2/c1-31-17-20(14-19-15-21-18(16-23(19)31)4-3-5-24(21)35-2)27(34)33-12-10-32(11-13-33)25-7-6-22-26(30-25)29-9-8-28-22/h3-9,19-20,23H,10-17H2,1-2H3/t19-,20-,23-/m1/s1

>  <InChI Key>
GPFKYBOICCEFEI-TXTKFYIRSA-N

