
 CHEMBL1809029

 67 72  0  0  0  0  0  0  0  0999 V2000
    0.5147   -0.4308   -1.4996 C   0  0  0  0  0
    1.4963    0.6996   -1.7883 C   0  0  0  0  0
    2.8832    0.5361   -1.1653 C   0  0  0  0  0
    2.8906    0.8166    0.3375 C   0  0  0  0  0
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    1.5046   -1.3711    0.6429 C   0  0  0  0  0
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    3.6902   -1.0877    1.6782 N   0  0  0  0  0
    4.3283   -0.7687    2.8423 C   0  0  0  0  0
    3.9340    0.1436    3.5665 O   0  0  0  0  0
    5.4144   -1.5531    3.1756 N   0  0  0  0  0
    6.3261   -1.0256    4.2014 C   0  0  0  0  0
    7.8273   -1.0694    3.8029 C   0  0  0  0  0
    8.0630   -1.5121    2.3608 C   0  0  0  0  0
    7.1529   -2.2567    1.6955 C   0  0  0  0  0
    5.9304   -2.7529    2.4887 C   0  0  0  0  0
    4.9018   -3.7429    1.8480 C   0  0  0  0  0
    5.0145   -3.7822    0.3664 C   0  0  0  0  0
    4.2056   -4.3241   -0.6067 C   0  0  0  0  0
    4.8167   -4.1114   -1.8214 N   0  0  0  0  0
    6.0090   -3.4437   -1.6465 C   0  0  0  0  0
    6.9776   -3.0167   -2.5567 C   0  0  0  0  0
    8.0876   -2.3416   -2.0303 C   0  0  0  0  0
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    6.1344   -3.2164   -0.2845 C   0  0  0  0  0
    8.4830    0.3023    4.0726 C   0  0  0  0  0
    8.8636    1.0349    3.1560 O   0  0  0  0  0
    8.6717    0.6705    5.3922 N   0  0  0  0  0
    8.3118   -0.0640    6.5970 C   0  0  0  0  0
    8.6626    0.8738    7.7456 C   0  0  0  0  0
    9.7850    1.7246    7.1692 C   0  0  0  0  0
    9.3529    1.9117    5.7236 C   0  0  0  0  0
   -0.4504   -0.1651   -1.9492 H   0  0  0  0  0
    0.8485   -1.3410   -2.0130 H   0  0  0  0  0
    1.0568    1.6530   -1.4684 H   0  0  0  0  0
    1.6133    0.7713   -2.8771 H   0  0  0  0  0
    3.3078   -0.4480   -1.3934 H   0  0  0  0  0
    3.5407    1.2738   -1.6429 H   0  0  0  0  0
    3.8919    1.1696    0.6187 H   0  0  0  0  0
    2.2160    1.6573    0.5454 H   0  0  0  0  0
    2.0261    0.0610    2.1307 H   0  0  0  0  0
    2.0065   -2.0501   -0.0577 H   0  0  0  0  0
    1.1541   -2.0130    1.4629 H   0  0  0  0  0
   -0.5436   -1.4476    0.0425 H   0  0  0  0  0
   -0.0331    0.1650    0.5182 H   0  0  0  0  0
    4.2899   -1.4307    0.9418 H   0  0  0  0  0
    6.1742   -1.6612    5.0828 H   0  0  0  0  0
    6.0332   -0.0111    4.4931 H   0  0  0  0  0
    8.3516   -1.7968    4.4370 H   0  0  0  0  0
    8.9559   -1.1301    1.8750 H   0  0  0  0  0
    6.3421   -3.3609    3.3124 H   0  0  0  0  0
    3.8766   -3.5492    2.1768 H   0  0  0  0  0
    5.1395   -4.7547    2.2067 H   0  0  0  0  0
    3.2619   -4.8478   -0.5477 H   0  0  0  0  0
    4.4508   -4.4072   -2.7164 H   0  0  0  0  0
    6.8822   -3.1922   -3.6226 H   0  0  0  0  0
    8.8639   -1.9881   -2.7063 H   0  0  0  0  0
    9.0811   -1.5362   -0.3115 H   0  0  0  0  0
    8.9022   -0.9842    6.6297 H   0  0  0  0  0
    7.2499   -0.3148    6.6025 H   0  0  0  0  0
    7.8026    1.5109    7.9861 H   0  0  0  0  0
    8.9527    0.3365    8.6526 H   0  0  0  0  0
    9.9201    2.6722    7.6969 H   0  0  0  0  0
   10.7287    1.1675    7.2104 H   0  0  0  0  0
    8.6263    2.7264    5.6263 H   0  0  0  0  0
   10.1953    2.1018    5.0519 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
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 12 48  1  0  0  0
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 13 14  1  0  0  0
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 18 19  2  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
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 24 25  1  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 33  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
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 31 63  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 33 66  1  0  0  0
 33 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1809029

>  <PubChem CID>
56667009

>  <Formula>
C27H34N4O2

>  <Molecular Weight>
446.595000

>  <IUPAC Name>
(6aR,9R)-N-cycloheptyl-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CCCC(CC1)NC(=O)N2CC(C=C3C2CC4=CNC5=CC=CC3=C45)C(=O)N6CCCC6

>  <Isomeric SMILES>
C1CCCC(CC1)NC(=O)N2C[C@@H](C=C3[C@H]2CC4=CNC5=CC=CC3=C45)C(=O)N6CCCC6

>  <InChI Std. ID>
InChI=1S/C27H34N4O2/c32-26(30-12-5-6-13-30)19-14-22-21-10-7-11-23-25(21)18(16-28-23)15-24(22)31(17-19)27(33)29-20-8-3-1-2-4-9-20/h7,10-11,14,16,19-20,24,28H,1-6,8-9,12-13,15,17H2,(H,29,33)/t19-,24-/m1/s1

>  <InChI Key>
QKYAHULHYHXUAH-NTKDMRAZSA-N

