
 CHEMBL127317

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.5438   -7.6078   -3.0281 C   0  0  0  0  0
    2.3694   -6.6706   -2.3527 O   0  0  0  0  0
    3.1696   -7.1411   -1.3359 C   0  0  0  0  0
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    4.0265   -6.1922   -0.7152 C   0  0  0  0  0
    4.0832   -4.8507   -1.1812 N   0  0  0  0  0
    4.8137   -4.7771   -2.4698 C   0  0  0  0  0
    4.9243   -3.3244   -2.9860 C   0  0  0  0  0
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    6.8672   -2.6626   -1.6150 C   0  0  0  0  0
    7.8778   -2.5401   -2.7632 C   0  0  0  0  0
    9.2807   -2.9605   -2.3061 C   0  0  0  0  0
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   10.0295   -3.7421   -4.5298 N   0  0  0  0  0
   10.4025   -5.0705   -4.5470 C   0  0  0  0  0
   11.0756   -5.6063   -3.6732 O   0  0  0  0  0
    9.9021   -5.8376   -5.7350 C   0  0  0  0  0
    9.1029   -5.1514   -6.6021 N   0  0  0  0  0
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    8.9239   -7.1807   -7.9062 C   0  0  0  0  0
    9.7519   -7.8484   -6.9940 C   0  0  0  0  0
   10.2502   -7.1700   -5.8887 C   0  0  0  0  0
    1.0116   -7.0754   -3.8222 H   0  0  0  0  0
    0.7935   -8.0317   -2.3527 H   0  0  0  0  0
    2.1412   -8.3945   -3.5015 H   0  0  0  0  0
    2.5069   -9.2175   -1.3431 H   0  0  0  0  0
    3.9662   -9.9225    0.4806 H   0  0  0  0  0
    5.4838   -8.2935    1.5693 H   0  0  0  0  0
    5.5526   -5.9861    0.8271 H   0  0  0  0  0
    4.2983   -5.3575   -3.2435 H   0  0  0  0  0
    5.8178   -5.2064   -2.3618 H   0  0  0  0  0
    5.4966   -3.3054   -3.9190 H   0  0  0  0  0
    3.9212   -2.9784   -3.2727 H   0  0  0  0  0
    4.9201   -1.6939   -0.0696 H   0  0  0  0  0
    3.5835   -2.0485   -1.1367 H   0  0  0  0  0
    5.3677   -4.0295    0.3249 H   0  0  0  0  0
    3.6387   -3.7639    0.5702 H   0  0  0  0  0
    6.9556   -3.6617   -1.1744 H   0  0  0  0  0
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    7.8982   -1.5069   -3.1293 H   0  0  0  0  0
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    9.5973   -2.3262   -1.4697 H   0  0  0  0  0
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    7.1646   -7.6591  -10.7929 H   0  0  0  0  0
    8.6205   -8.8828   -9.2195 H   0  0  0  0  0
   10.0090   -8.8951   -7.1378 H   0  0  0  0  0
   10.8902   -7.6670   -5.1668 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  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 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
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 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL127317

>  <PubChem CID>
10862670

>  <Formula>
C25H30N4O2

>  <Molecular Weight>
418.541000

>  <IUPAC Name>
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-2-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=NC4=CC=CC=C4C=C3

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=NC4=CC=CC=C4C=C3

>  <InChI Std. ID>
InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-18-16-28(17-19-29)15-7-6-14-26-25(30)22-13-12-20-8-2-3-9-21(20)27-22/h2-5,8-13H,6-7,14-19H2,1H3,(H,26,30)

>  <InChI Key>
CDDVHWKFFCJTOZ-UHFFFAOYSA-N

