
 CHEMBL1809042

 81 87  0  0  0  0  0  0  0  0999 V2000
    1.6967    3.6501   -8.0778 C   0  0  0  0  0
    3.0631    3.3124   -7.6824 N   0  0  0  0  0
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    6.2981    0.4257   -3.8202 N   0  0  0  0  0
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    4.3225    3.5019   -6.0207 H   0  0  0  0  0
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    4.5258    1.8879   -8.1302 H   0  0  0  0  0
    3.1360    1.8060   -9.1753 H   0  0  0  0  0
    5.1736    1.3723   -6.0191 H   0  0  0  0  0
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    4.3206   -0.1055   -3.4537 H   0  0  0  0  0
    4.6599    1.6308   -3.5236 H   0  0  0  0  0
    6.9705    2.4704   -3.8468 H   0  0  0  0  0
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   10.9979   -2.6797   -5.4929 H   0  0  0  0  0
   12.6766   -1.2437   -6.6001 H   0  0  0  0  0
   12.1271    0.8774   -5.7806 H   0  0  0  0  0
   13.7796    0.6803   -5.2901 H   0  0  0  0  0
   14.7394    0.8563   -3.6814 H   0  0  0  0  0
   13.9928    2.2966   -0.3377 H   0  0  0  0  0
   15.7145    3.3753    1.0145 H   0  0  0  0  0
   17.9776    3.7893    0.0834 H   0  0  0  0  0
   18.5023    3.0838   -2.2383 H   0  0  0  0  0
   16.7919    1.9609   -3.6101 H   0  0  0  0  0
   15.1858   -4.3962   -4.1577 H   0  0  0  0  0
   16.2085   -3.3308   -5.1579 H   0  0  0  0  0
   15.9295   -4.7064   -7.1067 H   0  0  0  0  0
   15.9718   -5.9602   -5.8497 H   0  0  0  0  0
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   13.5428   -6.0172   -5.7428 H   0  0  0  0  0
   13.3808   -3.4857   -7.4403 H   0  0  0  0  0
   12.2849   -4.0778   -6.1651 H   0  0  0  0  0
    5.3371   -2.3331   -3.6319 H   0  0  0  0  0
    6.9801   -4.2015   -3.6466 H   0  0  0  0  0
    9.4022   -3.7742   -3.8576 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1809042

>  <PubChem CID>
56663562

>  <Formula>
C33H40N6O2

>  <Molecular Weight>
552.723000

>  <IUPAC Name>
(6aR,9R)-4-[2-(4-methylpiperazin-1-yl)ethyl]-N-phenyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)CCN2C=C3CC4C(=CC(CN4C(=O)NC5=CC=CC=C5)C(=O)N6CCCC6)C7=C3C2=CC=C7

>  <Isomeric SMILES>
CN1CCN(CC1)CCN2C=C3C[C@@H]4C(=C[C@H](CN4C(=O)NC5=CC=CC=C5)C(=O)N6CCCC6)C7=C3C2=CC=C7

>  <InChI Std. ID>
InChI=1S/C33H40N6O2/c1-35-14-16-36(17-15-35)18-19-38-22-24-21-30-28(27-10-7-11-29(38)31(24)27)20-25(32(40)37-12-5-6-13-37)23-39(30)33(41)34-26-8-3-2-4-9-26/h2-4,7-11,20,22,25,30H,5-6,12-19,21,23H2,1H3,(H,34,41)/t25-,30-/m1/s1

>  <InChI Key>
VZOONFQHHAHGLM-FYBSXPHGSA-N

