
 CHEMBL1809024

 55 60  0  0  0  0  0  0  0  0999 V2000
    0.8394    0.0301   -3.9604 C   0  0  0  0  0
   -0.2720    0.7827   -3.2444 C   0  0  0  0  0
    0.4448    1.3870   -2.0463 C   0  0  0  0  0
    1.5144    0.4490   -1.7432 N   0  0  0  0  0
    1.6743   -0.5236   -2.8133 C   0  0  0  0  0
    2.1886    0.5239   -0.5383 C   0  0  0  0  0
    1.8543    1.3585    0.3054 O   0  0  0  0  0
    3.2871   -0.5209   -0.2576 C   0  0  0  0  0
    3.9298   -0.3633    1.2052 C   0  0  0  0  0
    5.8457   -0.3643    1.2286 N   0  0  0  0  0
    5.7678   -1.5766    0.8418 C   0  0  0  0  0
    5.6066   -1.3438    2.7129 C   0  0  0  0  0
    5.2500    0.4493    3.1235 C   0  0  0  0  0
    5.0763    1.1833    4.2694 C   0  0  0  0  0
    4.8501    2.5267    3.9172 N   0  0  0  0  0
    4.8831    2.7899    2.5494 C   0  0  0  0  0
    4.7603    3.9472    1.7681 C   0  0  0  0  0
    4.8692    3.8499    0.3401 C   0  0  0  0  0
    5.0943    2.6577   -0.3862 C   0  0  0  0  0
    5.2268    1.4793    0.3240 C   0  0  0  0  0
    5.1009    1.5917    1.9221 C   0  0  0  0  0
    5.5042   -0.1931   -0.4321 C   0  0  0  0  0
    4.4501   -0.4900   -1.2077 C   0  0  0  0  0
    7.3257   -0.0238    1.3393 C   0  0  0  0  0
    8.1777   -0.9123    1.1794 O   0  0  0  0  0
    7.7335    1.2536    1.6531 N   0  0  0  0  0
    9.0426    1.6961    1.8450 C   0  0  0  0  0
   10.2090    0.9723    1.7217 C   0  0  0  0  0
   11.6088    1.9054    2.0511 S   0  0  0  0  0
   10.6704    3.2958    2.3709 C   0  0  0  0  0
    9.3238    3.0505    2.2196 C   0  0  0  0  0
    0.4686   -0.7518   -4.6285 H   0  0  0  0  0
    1.4382    0.7326   -4.5529 H   0  0  0  0  0
   -1.0397    0.0763   -2.9069 H   0  0  0  0  0
   -0.7520    1.5378   -3.8727 H   0  0  0  0  0
    0.9060    2.3484   -2.2982 H   0  0  0  0  0
   -0.2193    1.5253   -1.1877 H   0  0  0  0  0
    2.7171   -0.6428   -3.1065 H   0  0  0  0  0
    1.2849   -1.4833   -2.4571 H   0  0  0  0  0
    2.7996   -1.5049   -0.3005 H   0  0  0  0  0
    3.6205   -1.3036    1.6933 H   0  0  0  0  0
    3.3926    0.3936    1.7881 H   0  0  0  0  0
    6.6493   -2.1621    0.5823 H   0  0  0  0  0
    6.5646   -1.5600    3.2131 H   0  0  0  0  0
    4.8008   -1.9543    3.1392 H   0  0  0  0  0
    5.0920    0.9059    5.3142 H   0  0  0  0  0
    4.6953    3.2482    4.6054 H   0  0  0  0  0
    4.5824    4.9164    2.2263 H   0  0  0  0  0
    4.7624    4.7737   -0.2319 H   0  0  0  0  0
    5.1587    2.6665   -1.4676 H   0  0  0  0  0
    4.5084   -1.4066   -1.7953 H   0  0  0  0  0
    7.0732    1.9983    1.7367 H   0  0  0  0  0
   10.3328   -0.0650    1.4468 H   0  0  0  0  0
   11.1473    4.2240    2.6530 H   0  0  0  0  0
    8.5688    3.8099    2.3811 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 38  1  0  0  0
  5 39  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 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  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 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
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 17 18  1  0  0  0
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 18 19  2  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
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M  END

>  <Chemical Name>
CHEMBL1809024

>  <PubChem CID>
56673940

>  <Formula>
C24H24N4O2S

>  <Molecular Weight>
432.542000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C24H24N4O2S/c29-23(27-7-1-2-8-27)16-10-19-18-4-3-5-20-22(18)15(12-25-20)11-21(19)28(13-16)24(30)26-17-6-9-31-14-17/h3-6,9-10,12,14,16,21,25H,1-2,7-8,11,13H2,(H,26,30)/t16-,21-/m1/s1

>  <InChI Key>
BDJRXALNVVZVFG-IIBYNOLFSA-N

