
 CHEMBL1806523

 58 63  0  0  0  0  0  0  0  0999 V2000
    1.2764   -2.8050   -1.9952 C   0  0  0  0  0
    0.7413   -1.5728   -2.7094 C   0  0  0  0  0
    1.9956   -0.7443   -2.9448 C   0  0  0  0  0
    2.8841   -1.0962   -1.8478 N   0  0  0  0  0
    2.3693   -2.2337   -1.1012 C   0  0  0  0  0
    4.0934   -0.4426   -1.7004 C   0  0  0  0  0
    4.4142    0.4567   -2.4793 O   0  0  0  0  0
    5.0167   -0.9142   -0.5656 C   0  0  0  0  0
    4.5354   -0.4233    0.8677 C   0  0  0  0  0
    5.9716    0.1736    1.9843 N   0  0  0  0  0
    6.4409   -1.0072    1.8842 C   0  0  0  0  0
    5.1391   -0.8071    3.2371 C   0  0  0  0  0
    4.1831    0.7848    2.9988 C   0  0  0  0  0
    3.1853    1.4439    3.6716 C   0  0  0  0  0
    2.9081    2.6493    3.0016 N   0  0  0  0  0
    3.6773    2.8787    1.8629 C   0  0  0  0  0
    3.7510    3.9106    0.9173 C   0  0  0  0  0
    4.6967    3.8172   -0.1595 C   0  0  0  0  0
    5.6016    2.7504   -0.3704 C   0  0  0  0  0
    5.5938    1.7026    0.5303 C   0  0  0  0  0
    4.5210    1.8075    1.7366 C   0  0  0  0  0
    6.6817    0.1996    0.4342 C   0  0  0  0  0
    6.4318   -0.4358   -0.7245 C   0  0  0  0  0
    6.9484    0.9680    2.8468 C   0  0  0  0  0
    7.8667    0.3759    3.4348 O   0  0  0  0  0
    6.8002    2.3282    3.0055 N   0  0  0  0  0
    7.5435    3.2014    3.8399 C   0  0  0  0  0
    8.4849    2.7944    4.7865 C   0  0  0  0  0
    9.1881    3.7385    5.5443 C   0  0  0  0  0
    8.9468    5.0987    5.3735 C   0  0  0  0  0
    7.9948    5.5186    4.4498 C   0  0  0  0  0
    7.2971    4.5747    3.6902 C   0  0  0  0  0
    0.5073   -3.3424   -1.4333 H   0  0  0  0  0
    1.7128   -3.4953   -2.7255 H   0  0  0  0  0
    0.0485   -1.0326   -2.0560 H   0  0  0  0  0
    0.2178   -1.8122   -3.6417 H   0  0  0  0  0
    2.4893   -1.0231   -3.8828 H   0  0  0  0  0
    1.7969    0.3316   -2.9550 H   0  0  0  0  0
    3.1479   -2.9680   -0.8844 H   0  0  0  0  0
    1.9557   -1.8553   -0.1606 H   0  0  0  0  0
    5.0446   -2.0113   -0.5781 H   0  0  0  0  0
    4.1357   -1.3421    1.3250 H   0  0  0  0  0
    3.6445    0.2092    0.7487 H   0  0  0  0  0
    7.4115   -1.2847    2.2951 H   0  0  0  0  0
    5.6177   -0.6999    4.2235 H   0  0  0  0  0
    4.4219   -1.6380    3.2468 H   0  0  0  0  0
    2.6428    1.2034    4.5752 H   0  0  0  0  0
    2.2135    3.3040    3.3296 H   0  0  0  0  0
    3.0990    4.7776    0.9821 H   0  0  0  0  0
    4.7119    4.6350   -0.8830 H   0  0  0  0  0
    6.2733    2.7462   -1.2217 H   0  0  0  0  0
    7.0949   -1.2404   -1.0361 H   0  0  0  0  0
    6.2332    2.8273    2.3503 H   0  0  0  0  0
    8.7033    1.7466    4.9610 H   0  0  0  0  0
    9.9290    3.4022    6.2652 H   0  0  0  0  0
    9.4999    5.8280    5.9592 H   0  0  0  0  0
    7.7973    6.5780    4.3142 H   0  0  0  0  0
    6.5603    4.9280    2.9727 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 24  1  0  0  0
 10 11  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
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 19 20  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 31 32  2  0  0  0
 31 57  1  0  0  0
 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1806523

>  <PubChem CID>
56673431

>  <Formula>
C26H26N4O2

>  <Molecular Weight>
426.520000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CCN(C1)C(=O)C2CN(C3CC4=CNC5=CC=CC(=C45)C3=C2)C(=O)NC6=CC=CC=C6

>  <Isomeric SMILES>
C1CCN(C1)C(=O)[C@H]2CN([C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)C(=O)NC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C26H26N4O2/c31-25(29-11-4-5-12-29)18-13-21-20-9-6-10-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-7-2-1-3-8-19/h1-3,6-10,13,15,18,23,27H,4-5,11-12,14,16H2,(H,28,32)/t18-,23-/m1/s1

>  <InChI Key>
MSOSXJRGMKTMRH-WZONZLPQSA-N

