
 CHEMBL384925

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.6103    0.9111    1.9605 C   0  0  0  0  0
    2.8622    0.5620    1.2097 C   0  0  0  0  0
    3.7792    1.5592    1.1895 N   0  0  0  0  0
    4.9299    1.3882    0.5323 C   0  0  0  0  0
    5.8065    2.4652    0.4855 C   0  0  0  0  0
    7.0192    2.4057   -0.1997 C   0  0  0  0  0
    7.3646    1.2433   -0.8672 C   0  0  0  0  0
    6.4968    0.1517   -0.8319 C   0  0  0  0  0
    5.2706    0.1872   -0.1137 C   0  0  0  0  0
    4.3366   -0.8905   -0.0104 C   0  0  0  0  0
    3.0705   -0.6770    0.5923 C   0  0  0  0  0
    1.9952   -1.7526    0.5719 C   0  0  0  0  0
    1.1293   -1.7668   -0.6768 C   0  0  0  0  0
    1.4667   -2.5713   -1.7755 C   0  0  0  0  0
    0.6957   -2.5567   -2.9409 C   0  0  0  0  0
   -0.4381   -1.7528   -3.0182 C   0  0  0  0  0
   -0.8077   -0.9742   -1.9256 C   0  0  0  0  0
   -0.0317   -0.9844   -0.7635 C   0  0  0  0  0
    4.5686   -2.1490   -0.6517 N   0  0  0  0  0
    5.7259   -2.9591   -0.5881 C   0  0  0  0  0
    5.9489   -3.9076   -1.5841 C   0  0  0  0  0
    7.1067   -4.7021   -1.5844 C   0  0  0  0  0
    8.0962   -4.5953   -0.5921 C   0  0  0  0  0
    7.7820   -3.7286    0.4702 C   0  0  0  0  0
    6.6172   -2.9370    0.4819 C   0  0  0  0  0
    9.2950   -5.3465   -0.6337 N   0  0  0  0  0
   10.4475   -4.7835    0.1161 C   0  0  0  0  0
   11.7048   -5.6852    0.0654 C   0  0  0  0  0
   12.1167   -6.1466   -1.2729 N   0  0  0  0  0
   10.9484   -6.7854   -1.9035 C   0  0  0  0  0
    9.6587   -5.9350   -1.9484 C   0  0  0  0  0
   12.6485   -5.0566   -2.0868 C   0  0  0  0  0
    1.4015    0.1750    2.7416 H   0  0  0  0  0
    0.7612    0.9921    1.2813 H   0  0  0  0  0
    1.7159    1.8839    2.4544 H   0  0  0  0  0
    5.5281    3.3859    0.9937 H   0  0  0  0  0
    7.6790    3.2686   -0.2168 H   0  0  0  0  0
    8.2999    1.1790   -1.4162 H   0  0  0  0  0
    6.7906   -0.7363   -1.3834 H   0  0  0  0  0
    1.3427   -1.6622    1.4488 H   0  0  0  0  0
    2.4551   -2.7406    0.7070 H   0  0  0  0  0
    2.3275   -3.2324   -1.7276 H   0  0  0  0  0
    0.9768   -3.1786   -3.7866 H   0  0  0  0  0
   -1.0395   -1.7414   -3.9233 H   0  0  0  0  0
   -1.7023   -0.3586   -1.9751 H   0  0  0  0  0
   -0.3593   -0.3817    0.0773 H   0  0  0  0  0
    4.2544   -2.0589   -1.6174 H   0  0  0  0  0
    5.2350   -4.0329   -2.3938 H   0  0  0  0  0
    7.2031   -5.4012   -2.4078 H   0  0  0  0  0
    8.4343   -3.6327    1.3318 H   0  0  0  0  0
    6.4421   -2.2797    1.3300 H   0  0  0  0  0
   10.2014   -4.6789    1.1780 H   0  0  0  0  0
   10.6940   -3.7898   -0.2786 H   0  0  0  0  0
   12.5414   -5.1699    0.5542 H   0  0  0  0  0
   11.5141   -6.5757    0.6798 H   0  0  0  0  0
   11.2042   -7.1088   -2.9206 H   0  0  0  0  0
   10.7330   -7.7099   -1.3509 H   0  0  0  0  0
    9.7750   -5.1358   -2.6914 H   0  0  0  0  0
    8.8693   -6.6134   -2.2911 H   0  0  0  0  0
   12.9681   -5.4339   -3.0648 H   0  0  0  0  0
   13.5394   -4.6295   -1.6128 H   0  0  0  0  0
   11.9327   -4.2456   -2.2548 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 11  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
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 17 45  1  0  0  0
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 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL384925

>  <PubChem CID>
16090621

>  <Formula>
C28H30N4

>  <Molecular Weight>
422.576000

>  <IUPAC Name>
3-benzyl-2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC2=CC=CC=C2C(=C1CC3=CC=CC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C

>  <Isomeric SMILES>
CC1=NC2=CC=CC=C2C(=C1CC3=CC=CC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C

>  <InChI Std. ID>
InChI=1S/C28H30N4/c1-21-26(20-22-8-4-3-5-9-22)28(25-10-6-7-11-27(25)29-21)30-23-12-14-24(15-13-23)32-18-16-31(2)17-19-32/h3-15H,16-20H2,1-2H3,(H,29,30)

>  <InChI Key>
CNOXIXMPZLKURQ-UHFFFAOYSA-N

