
 CHEMBL190821

 75 80  0  0  0  0  0  0  0  0999 V2000
    0.4888    0.9478   -2.3615 C   0  0  0  0  0
    1.1125    1.9075   -3.2074 O   0  0  0  0  0
    2.1071    2.6458   -2.6304 C   0  0  0  0  0
    2.3558    3.8800   -3.2206 C   0  0  0  0  0
    3.3393    4.7488   -2.7078 C   0  0  0  0  0
    4.1481    4.3655   -1.6160 C   0  0  0  0  0
    3.8720    3.1110   -1.0436 C   0  0  0  0  0
    2.8752    2.2586   -1.5423 C   0  0  0  0  0
    5.1189    5.2345   -1.0862 N   0  0  0  0  0
    6.2787    4.6454   -0.3852 C   0  0  0  0  0
    7.0800    5.7232    0.3837 C   0  0  0  0  0
    7.5109    6.8676   -0.4492 N   0  0  0  0  0
    6.3091    7.4298   -1.1163 C   0  0  0  0  0
    5.5026    6.3883   -1.9393 C   0  0  0  0  0
    4.2526    7.0613   -2.5005 C   0  0  0  0  0
    3.5215    6.0773   -3.3924 C   0  0  0  0  0
    8.1463    7.9302    0.3650 C   0  0  0  0  0
    9.4393    7.5014    1.1047 C   0  0  0  0  0
   10.1303    8.5836    1.8447 N   0  0  0  0  0
    9.2777    9.2199    2.8512 C   0  0  0  0  0
    9.9979   10.3852    3.5299 C   0  0  0  0  0
   11.3999   10.0222    4.0295 C   0  0  0  0  0
   11.6986    8.5373    3.8406 C   0  0  0  0  0
   11.3952    8.0725    2.4132 C   0  0  0  0  0
   12.4016   10.8467    3.3628 N   0  0  0  0  0
   13.5898   11.1906    3.9727 C   0  0  0  0  0
   13.8851   10.8586    5.1159 O   0  0  0  0  0
   14.5432   11.9887    3.1501 C   0  0  0  0  0
   15.9022   11.9576    3.4905 C   0  0  0  0  0
   16.8440   12.6973    2.7578 C   0  0  0  0  0
   18.2086   12.6722    3.0882 C   0  0  0  0  0
   19.1332   13.4125    2.3506 C   0  0  0  0  0
   18.7076   14.1861    1.2751 C   0  0  0  0  0
   17.3544   14.2231    0.9343 C   0  0  0  0  0
   16.4110   13.4846    1.6659 C   0  0  0  0  0
   15.0464   13.5215    1.3421 C   0  0  0  0  0
   14.1169   12.7848    2.0812 C   0  0  0  0  0
   -0.3949    0.5680   -2.8833 H   0  0  0  0  0
    0.1521    1.4032   -1.4235 H   0  0  0  0  0
    1.1529    0.0991   -2.1713 H   0  0  0  0  0
    1.7598    4.1822   -4.0790 H   0  0  0  0  0
    4.4144    2.7575   -0.1739 H   0  0  0  0  0
    2.7343    1.2987   -1.0573 H   0  0  0  0  0
    6.9313    4.1415   -1.1095 H   0  0  0  0  0
    5.9742    3.9112    0.3658 H   0  0  0  0  0
    6.4674    6.0792    1.2233 H   0  0  0  0  0
    7.9574    5.2216    0.8062 H   0  0  0  0  0
    5.6448    7.8800   -0.3647 H   0  0  0  0  0
    6.6245    8.2341   -1.7932 H   0  0  0  0  0
    6.1363    6.0304   -2.7637 H   0  0  0  0  0
    4.5120    7.9569   -3.0766 H   0  0  0  0  0
    3.5938    7.3813   -1.6816 H   0  0  0  0  0
    4.0865    5.9185   -4.3189 H   0  0  0  0  0
    2.5470    6.5013   -3.6629 H   0  0  0  0  0
    7.4130    8.3031    1.0892 H   0  0  0  0  0
    8.4056    8.7672   -0.2965 H   0  0  0  0  0
   10.1316    7.0978    0.3537 H   0  0  0  0  0
    9.2084    6.6912    1.8068 H   0  0  0  0  0
    8.9386    8.4915    3.5985 H   0  0  0  0  0
    8.3807    9.6449    2.3897 H   0  0  0  0  0
   10.0382   11.2394    2.8404 H   0  0  0  0  0
    9.3878   10.7164    4.3798 H   0  0  0  0  0
   11.4581   10.2515    5.1010 H   0  0  0  0  0
   12.7433    8.3113    4.0848 H   0  0  0  0  0
   11.0837    7.9583    4.5424 H   0  0  0  0  0
   12.2068    8.3921    1.7484 H   0  0  0  0  0
   11.4230    6.9747    2.4198 H   0  0  0  0  0
   12.3280   10.9223    2.3561 H   0  0  0  0  0
   16.2236   11.3516    4.3361 H   0  0  0  0  0
   18.5606   12.0752    3.9270 H   0  0  0  0  0
   20.1875   13.3855    2.6189 H   0  0  0  0  0
   19.4278   14.7633    0.7012 H   0  0  0  0  0
   17.0416   14.8360    0.0921 H   0  0  0  0  0
   14.6943   14.1352    0.5156 H   0  0  0  0  0
   13.0652   12.8697    1.8242 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  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 41  1  0  0  0
  5 16  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 12 13  1  0  0  0
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 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
 22 25  1  0  0  0
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 25 26  1  0  0  0
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 26 28  1  0  0  0
 26 27  2  0  0  0
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 28 29  2  0  0  0
 29 30  1  0  0  0
 29 69  1  0  0  0
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 30 31  2  0  0  0
 31 32  1  0  0  0
 31 70  1  0  0  0
 32 33  2  0  0  0
 32 71  1  0  0  0
 33 34  1  0  0  0
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 34 35  2  0  0  0
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 36 37  2  0  0  0
 36 74  1  0  0  0
 37 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL190821

>  <PubChem CID>
11375449

>  <Formula>
C31H38N4O2

>  <Molecular Weight>
498.671000

>  <IUPAC Name>
N-[1-[2-[(4aR)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]ethyl]piperidin-4-yl]naphthalene-2-carboxamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC2=C(C=C1)N3CCN(CC3CC2)CCN4CCC(CC4)NC(=O)C5=CC6=CC=CC=C6C=C5

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)N3CCN(C[C@H]3CC2)CCN4CCC(CC4)NC(=O)C5=CC6=CC=CC=C6C=C5

>  <InChI Std. ID>
InChI=1S/C31H38N4O2/c1-37-29-10-11-30-25(21-29)8-9-28-22-34(18-19-35(28)30)17-16-33-14-12-27(13-15-33)32-31(36)26-7-6-23-4-2-3-5-24(23)20-26/h2-7,10-11,20-21,27-28H,8-9,12-19,22H2,1H3,(H,32,36)/t28-/m1/s1

>  <InChI Key>
DVXDATODDZJCOX-MUUNZHRXSA-N

