
 CHEMBL115456

 75 78  0  0  0  0  0  0  0  0999 V2000
    9.2611   -0.2995    2.7384 C   0  0  0  0  0
    8.5690   -1.1816    1.7092 C   0  0  0  0  0
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    6.6438    2.5556   -1.0547 N   0  0  0  0  0
    5.1833    2.4640   -1.1475 C   0  0  0  0  0
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    3.1181    2.9521   -2.5225 C   0  0  0  0  0
    2.5710    3.6613   -3.7619 C   0  0  0  0  0
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    7.1926    3.7862   -0.6917 C   0  0  0  0  0
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   11.6109    5.4829   -1.5456 C   0  0  0  0  0
   12.9370    5.2069   -1.3551 N   0  0  0  0  0
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    8.7575    3.7449    2.3789 O   0  0  0  0  0
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    9.9397    8.2879    3.0049 C   0  0  0  0  0
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   10.7954   10.5208    3.4230 C   0  0  0  0  0
   10.2191   10.4945    4.6877 C   0  0  0  0  0
    9.5072    9.3662    5.1066 C   0  0  0  0  0
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    8.6726    7.1857    4.7431 N   0  0  0  0  0
    8.5544    6.1106    3.9225 C   0  0  0  0  0
    9.3799   -0.8445    3.6804 H   0  0  0  0  0
    8.6839    0.6046    2.9512 H   0  0  0  0  0
   10.2561   -0.0005    2.3931 H   0  0  0  0  0
    7.5793   -1.4714    2.0800 H   0  0  0  0  0
    9.1508   -2.1045    1.5992 H   0  0  0  0  0
    8.0967   -1.2768   -0.3836 H   0  0  0  0  0
    9.4303   -0.1922   -0.0032 H   0  0  0  0  0
    7.7713    1.4055    1.0566 H   0  0  0  0  0
    6.4665    0.3171    0.6235 H   0  0  0  0  0
    6.9188    0.6174   -1.7853 H   0  0  0  0  0
    8.4000    1.4862   -1.4429 H   0  0  0  0  0
    4.7511    2.9801   -0.2816 H   0  0  0  0  0
    4.8837    1.4120   -1.0754 H   0  0  0  0  0
    5.0986    2.5684   -3.3050 H   0  0  0  0  0
    4.9259    4.1277   -2.5134 H   0  0  0  0  0
    2.6653    3.3891   -1.6239 H   0  0  0  0  0
    2.8340    1.8930   -2.5449 H   0  0  0  0  0
    3.0338    3.2458   -4.6644 H   0  0  0  0  0
    2.8319    4.7255   -3.7240 H   0  0  0  0  0
    0.7657    2.4743   -3.9483 H   0  0  0  0  0
    0.6949    4.0496   -4.7561 H   0  0  0  0  0
    0.5641    3.9558   -2.9918 H   0  0  0  0  0
    9.0925    2.9876    0.0425 H   0  0  0  0  0
    9.0352    5.0345   -2.2620 H   0  0  0  0  0
    9.2363    3.3124   -2.4834 H   0  0  0  0  0
   11.2654    6.5064   -1.5977 H   0  0  0  0  0
   13.6691    5.8956   -1.2523 H   0  0  0  0  0
   15.2805    3.6154   -1.0155 H   0  0  0  0  0
   15.1356    1.1326   -1.0185 H   0  0  0  0  0
   12.9600    0.0026   -1.3116 H   0  0  0  0  0
   10.8857    1.3195   -1.6097 H   0  0  0  0  0
    8.6326    5.9175    0.1224 H   0  0  0  0  0
   10.2542    7.1477    1.1988 H   0  0  0  0  0
   11.1114    9.4500    1.5929 H   0  0  0  0  0
   11.3517   11.3947    3.0942 H   0  0  0  0  0
   10.3212   11.3471    5.3538 H   0  0  0  0  0
    9.0622    9.3515    6.0989 H   0  0  0  0  0
    8.0055    5.2709    4.3419 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
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  2  3  1  0  0  0
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 30 31  2  0  0  0
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 37 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL115456

>  <PubChem CID>
15104595

>  <Formula>
C31H38N4O2

>  <Molecular Weight>
498.671000

>  <IUPAC Name>
N-[(2S)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]quinoline-3-carboxamide

>  <XlogP>
6.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCN(CCCCC)C(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3=CC4=CC=CC=C4N=C3

>  <Isomeric SMILES>
CCCCCN(CCCCC)C(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C3=CC4=CC=CC=C4N=C3

>  <InChI Std. ID>
InChI=1S/C31H38N4O2/c1-3-5-11-17-35(18-12-6-4-2)31(37)29(20-24-21-33-28-16-10-8-14-26(24)28)34-30(36)25-19-23-13-7-9-15-27(23)32-22-25/h7-10,13-16,19,21-22,29,33H,3-6,11-12,17-18,20H2,1-2H3,(H,34,36)/t29-/m0/s1

>  <InChI Key>
BHLFQSQXXBNXJD-LJAQVGFWSA-N

