
 CHEMBL434532

 66 70  0  0  0  0  0  0  0  0999 V2000
    0.5871    0.5184    0.4318 C   0  0  0  0  0
    1.9744    0.6063    0.1334 O   0  0  0  0  0
    2.4609    1.8313   -0.2534 C   0  0  0  0  0
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    3.6400    4.2351   -1.0130 C   0  0  0  0  0
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    4.6925    0.6721   -0.1804 C   0  0  0  0  0
    6.1239    0.8164   -0.6636 C   0  0  0  0  0
    6.6669    2.1715   -0.2226 C   0  0  0  0  0
    5.8934    3.2443   -0.8981 N   0  0  0  0  0
    6.4970    4.5828   -0.7273 C   0  0  0  0  0
    8.0068    4.5877   -1.0555 C   0  0  0  0  0
    8.7835    3.5831   -0.2984 N   0  0  0  0  0
    8.1803    2.2550   -0.5760 C   0  0  0  0  0
   10.2074    3.5753   -0.6875 C   0  0  0  0  0
   10.9333    4.8910   -0.3697 C   0  0  0  0  0
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   14.4937    6.1693   -0.8883 N   0  0  0  0  0
   14.9247    6.1842   -2.2009 C   0  0  0  0  0
   14.1582    6.1460   -3.1575 O   0  0  0  0  0
   16.3963    6.2931   -2.4263 C   0  0  0  0  0
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   18.2123    6.9102   -3.9415 C   0  0  0  0  0
   18.6669    7.3972   -5.1780 C   0  0  0  0  0
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   20.5259    6.6765   -3.2310 C   0  0  0  0  0
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   18.7022    6.0445   -1.7235 C   0  0  0  0  0
   17.3345    5.9130   -1.4615 C   0  0  0  0  0
    0.3829   -0.5004    0.7747 H   0  0  0  0  0
   -0.0201    0.6956   -0.4618 H   0  0  0  0  0
    0.3112    1.2023    1.2416 H   0  0  0  0  0
    0.5869    2.9277   -0.3742 H   0  0  0  0  0
    1.6359    5.0203   -1.0663 H   0  0  0  0  0
    4.0308    5.1935   -1.3355 H   0  0  0  0  0
    4.6903    0.4610    0.8962 H   0  0  0  0  0
    4.2438   -0.1873   -0.6932 H   0  0  0  0  0
    6.7297   -0.0049   -0.2634 H   0  0  0  0  0
    6.1538    0.7361   -1.7588 H   0  0  0  0  0
    6.5645    2.2846    0.8667 H   0  0  0  0  0
    6.3425    4.9301    0.3024 H   0  0  0  0  0
    6.0471    5.3110   -1.4092 H   0  0  0  0  0
    8.1358    4.4294   -2.1348 H   0  0  0  0  0
    8.3682    5.5954   -0.8261 H   0  0  0  0  0
    8.3193    1.9979   -1.6356 H   0  0  0  0  0
    8.7093    1.4948    0.0132 H   0  0  0  0  0
   10.3149    3.3470   -1.7559 H   0  0  0  0  0
   10.7147    2.7733   -0.1357 H   0  0  0  0  0
   10.8269    5.1273    0.6964 H   0  0  0  0  0
   10.4856    5.7164   -0.9333 H   0  0  0  0  0
   12.5295    4.4840   -1.7702 H   0  0  0  0  0
   12.9249    4.0785   -0.1042 H   0  0  0  0  0
   13.0015    6.5182    0.4835 H   0  0  0  0  0
   12.5907    6.9373   -1.1891 H   0  0  0  0  0
   15.1455    6.3922   -0.1501 H   0  0  0  0  0
   16.1071    7.0580   -4.4196 H   0  0  0  0  0
   17.9566    7.6815   -5.9518 H   0  0  0  0  0
   20.3701    7.8983   -6.3997 H   0  0  0  0  0
   22.0248    7.2592   -4.6663 H   0  0  0  0  0
   21.2678    6.3989   -2.4856 H   0  0  0  0  0
   19.4160    5.7433   -0.9592 H   0  0  0  0  0
   17.0294    5.4878   -0.5108 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
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 22 23  2  0  0  0
 24 33  1  0  0  0
 24 25  2  0  0  0
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 25 60  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
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 29 30  1  0  0  0
 29 63  1  0  0  0
 30 31  2  0  0  0
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 31 32  1  0  0  0
 32 33  2  0  0  0
 32 65  1  0  0  0
 33 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL434532

>  <PubChem CID>
11316709

>  <Formula>
C28H33N3O2

>  <Molecular Weight>
443.591000

>  <IUPAC Name>
N-[4-[(4aR)-7-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide

>  <XlogP>
5.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3N2CCN(C3)CCCCNC(=O)C4=CC5=CC=CC=C5C=C4

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC[C@H]3N2CCN(C3)CCCCNC(=O)C4=CC5=CC=CC=C5C=C4

>  <InChI Std. ID>
InChI=1S/C28H33N3O2/c1-33-27-10-6-9-26-25(27)14-13-24-20-30(17-18-31(24)26)16-5-4-15-29-28(32)23-12-11-21-7-2-3-8-22(21)19-23/h2-3,6-12,19,24H,4-5,13-18,20H2,1H3,(H,29,32)/t24-/m1/s1

>  <InChI Key>
DZPKRGYYFQWIFE-XMMPIXPASA-N

