
 CHEMBL253653

 60 65  0  0  0  0  0  0  0  0999 V2000
    2.2300   -1.2493    2.3709 C   0  0  0  0  0
    3.3435   -0.8960    1.4982 N   0  0  0  0  0
    3.0793    0.3852    0.8258 C   0  0  0  0  0
    4.2811    0.8205   -0.0192 C   0  0  0  0  0
    4.5923   -0.2080   -1.1191 C   0  0  0  0  0
    3.8297   -1.5365   -0.9465 C   0  0  0  0  0
    3.8416   -1.9655    0.5870 C   0  0  0  0  0
    3.2442   -3.4053    0.8345 C   0  0  0  0  0
    3.7920   -4.3994   -0.1349 C   0  0  0  0  0
    3.9199   -5.7674   -0.1401 C   0  0  0  0  0
    4.4884   -6.1458   -1.3319 N   0  0  0  0  0
    4.7201   -5.0385   -2.1177 C   0  0  0  0  0
    5.2490   -4.8867   -3.3992 C   0  0  0  0  0
    5.3121   -3.5769   -3.8986 C   0  0  0  0  0
    4.8759   -2.4737   -3.1475 C   0  0  0  0  0
    4.3710   -2.6357   -1.8491 C   0  0  0  0  0
    4.2947   -3.9518   -1.3758 C   0  0  0  0  0
    3.3647   -7.0622    1.3284 I   0  0  0  0  0
    4.0300    2.2103   -0.6115 C   0  0  0  0  0
    2.9008    2.7035   -0.6035 O   0  0  0  0  0
    5.1038    2.8781   -1.1846 N   0  0  0  0  0
    4.9100    4.2505   -1.6721 C   0  0  0  0  0
    5.5286    5.2708   -0.6903 C   0  0  0  0  0
    6.9553    4.9673   -0.4036 N   0  0  0  0  0
    7.1849    3.5548   -0.0162 C   0  0  0  0  0
    6.5220    2.5474   -0.9807 C   0  0  0  0  0
    7.8270    5.4358   -1.4021 C   0  0  0  0  0
    8.0411    6.8096   -1.5230 C   0  0  0  0  0
    8.9087    7.2946   -2.5002 C   0  0  0  0  0
    9.5412    6.3978   -3.3467 C   0  0  0  0  0
    9.2863    5.0523   -3.1644 C   0  0  0  0  0
    8.4607    4.5620   -2.2129 N   0  0  0  0  0
    1.9911   -0.4184    3.0452 H   0  0  0  0  0
    2.4874   -2.0882    3.0250 H   0  0  0  0  0
    1.3237   -1.4937    1.8070 H   0  0  0  0  0
    2.8893    1.1567    1.5839 H   0  0  0  0  0
    2.1705    0.3222    0.2119 H   0  0  0  0  0
    5.1319    0.8996    0.6692 H   0  0  0  0  0
    5.6719   -0.4090   -1.1105 H   0  0  0  0  0
    4.3744    0.2108   -2.1097 H   0  0  0  0  0
    2.7838   -1.3844   -1.2488 H   0  0  0  0  0
    4.9078   -2.0597    0.8491 H   0  0  0  0  0
    2.1541   -3.3858    0.7191 H   0  0  0  0  0
    3.4800   -3.7266    1.8552 H   0  0  0  0  0
    4.6886   -7.0992   -1.5967 H   0  0  0  0  0
    5.5826   -5.7323   -3.9900 H   0  0  0  0  0
    5.7040   -3.4130   -4.9009 H   0  0  0  0  0
    4.9342   -1.4859   -3.5975 H   0  0  0  0  0
    3.8479    4.4737   -1.8146 H   0  0  0  0  0
    5.3929    4.3197   -2.6537 H   0  0  0  0  0
    5.3949    6.2893   -1.0735 H   0  0  0  0  0
    4.9836    5.2245    0.2611 H   0  0  0  0  0
    8.2550    3.3397    0.0950 H   0  0  0  0  0
    6.7449    3.4191    0.9805 H   0  0  0  0  0
    6.9936    2.5611   -1.9679 H   0  0  0  0  0
    6.6583    1.5418   -0.5849 H   0  0  0  0  0
    7.5567    7.4978   -0.8381 H   0  0  0  0  0
    9.0912    8.3611   -2.5893 H   0  0  0  0  0
   10.2198    6.7354   -4.1211 H   0  0  0  0  0
    9.7537    4.3037   -3.7977 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
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 14 15  2  0  0  0
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 15 16  1  0  0  0
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 19 21  1  0  0  0
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 21 22  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 27  1  0  0  0
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 26 56  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL253653

>  <PubChem CID>
44447014

>  <Formula>
C25H28IN5O

>  <Molecular Weight>
541.437000

>  <IUPAC Name>
[(6aR,9R,10aR)-5-iodo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)I)C(=O)N5CCN(CC5)C6=CC=CC=N6

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(NC4=CC=CC2=C34)I)C(=O)N5CCN(CC5)C6=CC=CC=N6

>  <InChI Std. ID>
InChI=1S/C25H28IN5O/c1-29-15-16(25(32)31-11-9-30(10-12-31)22-7-2-3-8-27-22)13-18-17-5-4-6-20-23(17)19(14-21(18)29)24(26)28-20/h2-8,16,18,21,28H,9-15H2,1H3/t16-,18-,21-/m1/s1

>  <InChI Key>
AJDCYXYRCBVXFK-HGHGUNKESA-N

