
 CHEMBL33868

 83 88  0  0  0  0  0  0  0  0999 V2000
    4.0371    3.3074    4.5935 C   0  0  0  0  0
    4.8330    2.8943    3.3589 C   0  0  0  0  0
    5.5590    1.5375    3.5168 C   0  0  0  0  0
    4.6402    0.3484    3.7799 C   0  0  0  0  0
    5.1088   -0.7073    4.5813 C   0  0  0  0  0
    4.2737   -1.7715    4.9319 C   0  0  0  0  0
    2.9573   -1.8039    4.4800 C   0  0  0  0  0
    2.4860   -0.7878    3.6523 C   0  0  0  0  0
    3.3261    0.2697    3.2897 C   0  0  0  0  0
    6.4224    1.2698    2.3672 N   0  0  0  0  0
    7.6229    1.9416    2.2058 C   0  0  0  0  0
    8.0870    2.7062    3.0396 O   0  0  0  0  0
    8.3924    1.6347    0.9604 C   0  0  0  0  0
    7.8586    1.9565   -0.3186 C   0  0  0  0  0
    8.5960    1.5341   -1.4352 C   0  0  0  0  0
    9.8269    0.9722   -1.2897 N   0  0  0  0  0
   10.3781    0.8086   -0.0846 C   0  0  0  0  0
   11.6828    0.3331   -0.0378 C   0  0  0  0  0
   12.3529    0.1354    1.1675 C   0  0  0  0  0
   11.6973    0.3963    2.3600 C   0  0  0  0  0
   10.3811    0.8606    2.3314 C   0  0  0  0  0
    9.7015    1.0975    1.1046 C   0  0  0  0  0
    8.2097    1.5743   -2.8772 C   0  0  0  0  0
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    6.5939    2.7818   -0.4255 C   0  0  0  0  0
    6.6368    4.0669    0.2944 N   0  0  0  0  0
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    7.7943    5.7751   -1.2489 C   0  0  0  0  0
    6.5101    6.3805   -1.6642 N   0  0  0  0  0
    5.3535    5.5299   -1.3144 C   0  0  0  0  0
    5.4231    4.8656    0.0781 C   0  0  0  0  0
    6.5045    6.7567   -3.1072 C   0  0  0  0  0
    5.2169    7.5027   -3.5315 C   0  0  0  0  0
    5.1115    8.8847   -2.8879 C   0  0  0  0  0
    6.3264    9.7454   -3.2242 C   0  0  0  0  0
    7.6398    9.0393   -2.8977 C   0  0  0  0  0
    7.6988    7.6479   -3.5263 C   0  0  0  0  0
    3.6047    4.3023    4.4441 H   0  0  0  0  0
    4.6798    3.3472    5.4786 H   0  0  0  0  0
    3.2111    2.6216    4.8016 H   0  0  0  0  0
    5.5728    3.6809    3.1676 H   0  0  0  0  0
    4.1758    2.8874    2.4816 H   0  0  0  0  0
    6.2183    1.6424    4.3898 H   0  0  0  0  0
    6.1289   -0.6919    4.9610 H   0  0  0  0  0
    4.6465   -2.5664    5.5729 H   0  0  0  0  0
    2.2983   -2.6157    4.7759 H   0  0  0  0  0
    1.4565   -0.8084    3.3037 H   0  0  0  0  0
    2.9171    1.0507    2.6541 H   0  0  0  0  0
    6.1025    0.6137    1.6685 H   0  0  0  0  0
   12.1989    0.1270   -0.9741 H   0  0  0  0  0
   13.3824   -0.2132    1.1678 H   0  0  0  0  0
   12.2068    0.2566    3.3091 H   0  0  0  0  0
    9.8984    1.0749    3.2835 H   0  0  0  0  0
    7.4595    3.6002   -2.9905 H   0  0  0  0  0
    6.9819    3.5942   -5.3654 H   0  0  0  0  0
    7.5022    1.6026   -6.7494 H   0  0  0  0  0
    8.4898   -0.4074   -5.6746 H   0  0  0  0  0
    8.9447   -0.4284   -3.2609 H   0  0  0  0  0
    5.7765    2.1784   -0.0101 H   0  0  0  0  0
    6.2940    2.9268   -1.4586 H   0  0  0  0  0
    8.7426    4.3956    0.1272 H   0  0  0  0  0
    7.8328    5.6534    0.8936 H   0  0  0  0  0
    8.5239    6.5824   -1.1071 H   0  0  0  0  0
    8.2004    5.1479   -2.0438 H   0  0  0  0  0
    4.4464    6.1439   -1.3132 H   0  0  0  0  0
    5.2136    4.7507   -2.0731 H   0  0  0  0  0
    5.3797    5.6482    0.8476 H   0  0  0  0  0
    4.5307    4.2490    0.2382 H   0  0  0  0  0
    6.5625    5.8354   -3.7027 H   0  0  0  0  0
    4.3174    6.9180   -3.3134 H   0  0  0  0  0
    5.2225    7.6209   -4.6238 H   0  0  0  0  0
    4.2022    9.3843   -3.2409 H   0  0  0  0  0
    5.0179    8.7868   -1.8000 H   0  0  0  0  0
    6.3068    9.9910   -4.2935 H   0  0  0  0  0
    6.2709   10.6948   -2.6803 H   0  0  0  0  0
    8.4777    9.6418   -3.2669 H   0  0  0  0  0
    7.7575    8.9645   -1.8106 H   0  0  0  0  0
    7.6868    7.7553   -4.6200 H   0  0  0  0  0
    8.6588    7.1738   -3.2960 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
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  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  6  7  2  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  8  9  2  0  0  0
  8 51  1  0  0  0
  9 52  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
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 15 23  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
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 24 25  1  0  0  0
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 37 38  1  0  0  0
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 38 39  1  0  0  0
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 41 83  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL33868

>  <PubChem CID>
10840329

>  <Formula>
C36H42N4O

>  <Molecular Weight>
546.759000

>  <IUPAC Name>
3-[(4-cyclohexylpiperazin-1-yl)methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)CN5CCN(CC5)C6CCCCC6

>  <Isomeric SMILES>
CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)CN5CCN(CC5)C6CCCCC6

>  <InChI Std. ID>
InChI=1S/C36H42N4O/c1-2-32(27-14-6-3-7-15-27)38-36(41)34-30-20-12-13-21-33(30)37-35(28-16-8-4-9-17-28)31(34)26-39-22-24-40(25-23-39)29-18-10-5-11-19-29/h3-4,6-9,12-17,20-21,29,32H,2,5,10-11,18-19,22-26H2,1H3,(H,38,41)/t32-/m0/s1

>  <InChI Key>
BIMJVPXBEXJSPH-YTTGMZPUSA-N

