
 CHEMBL127400

 61 64  0  0  0  0  0  0  0  0999 V2000
   10.2468    1.1478    0.1851 C   0  0  0  0  0
    9.0116    1.6444   -0.3234 O   0  0  0  0  0
    8.1747    2.1574    0.6372 C   0  0  0  0  0
    8.6690    3.1301    1.5229 C   0  0  0  0  0
    7.8442    3.6982    2.4902 C   0  0  0  0  0
    6.5112    3.3191    2.5623 C   0  0  0  0  0
    6.0104    2.3657    1.6721 C   0  0  0  0  0
    6.8196    1.7515    0.6922 C   0  0  0  0  0
    6.2028    0.7631   -0.1143 N   0  0  0  0  0
    5.8926   -0.4590    0.6707 C   0  0  0  0  0
    5.2041   -1.5548   -0.1865 C   0  0  0  0  0
    5.8712   -1.8642   -1.4786 N   0  0  0  0  0
    5.9736   -0.5766   -2.2084 C   0  0  0  0  0
    6.7701    0.5108   -1.4546 C   0  0  0  0  0
    7.1715   -2.5118   -1.2180 C   0  0  0  0  0
    8.0199   -2.8177   -2.4590 C   0  0  0  0  0
    9.3304   -3.4916   -2.0386 C   0  0  0  0  0
   10.2592   -3.7206   -3.2240 C   0  0  0  0  0
   11.4762   -4.3785   -2.8047 N   0  0  0  0  0
   11.6561   -5.7425   -2.8956 C   0  0  0  0  0
   10.8261   -6.5162   -3.3577 O   0  0  0  0  0
   12.9847   -6.2285   -2.4033 C   0  0  0  0  0
   13.3998   -7.5123   -2.7352 C   0  0  0  0  0
   14.6660   -7.9325   -2.3239 C   0  0  0  0  0
   15.1653   -9.2011   -2.6617 C   0  0  0  0  0
   16.4374   -9.5967   -2.2493 C   0  0  0  0  0
   17.2233   -8.7363   -1.4864 C   0  0  0  0  0
   16.7417   -7.4732   -1.1400 C   0  0  0  0  0
   15.4661   -7.0566   -1.5615 C   0  0  0  0  0
   14.9407   -5.7925   -1.2704 C   0  0  0  0  0
   13.7305   -5.3457   -1.6828 N   0  0  0  0  0
   10.6546    0.4535   -0.5567 H   0  0  0  0  0
   10.1149    0.5971    1.1229 H   0  0  0  0  0
   10.9681    1.9613    0.3076 H   0  0  0  0  0
    9.6988    3.4672    1.4553 H   0  0  0  0  0
    8.2386    4.4464    3.1719 H   0  0  0  0  0
    5.8529    3.7700    3.2998 H   0  0  0  0  0
    4.9552    2.1065    1.7294 H   0  0  0  0  0
    5.2128   -0.2228    1.4985 H   0  0  0  0  0
    6.8126   -0.8591    1.1154 H   0  0  0  0  0
    5.1026   -2.4712    0.4085 H   0  0  0  0  0
    4.1764   -1.2339   -0.4043 H   0  0  0  0  0
    6.4058   -0.7352   -3.2023 H   0  0  0  0  0
    4.9566   -0.2065   -2.3991 H   0  0  0  0  0
    7.8013    0.1572   -1.4032 H   0  0  0  0  0
    6.7467    1.4356   -2.0434 H   0  0  0  0  0
    6.9740   -3.4640   -0.7082 H   0  0  0  0  0
    7.7862   -1.9210   -0.5297 H   0  0  0  0  0
    8.2613   -1.8961   -2.9995 H   0  0  0  0  0
    7.4651   -3.4693   -3.1440 H   0  0  0  0  0
    9.1132   -4.4460   -1.5433 H   0  0  0  0  0
    9.8467   -2.8663   -1.2983 H   0  0  0  0  0
   10.5488   -2.7666   -3.6768 H   0  0  0  0  0
    9.7608   -4.3249   -3.9896 H   0  0  0  0  0
   12.2219   -3.8538   -2.3547 H   0  0  0  0  0
   12.7520   -8.1560   -3.3238 H   0  0  0  0  0
   14.5664   -9.8876   -3.2581 H   0  0  0  0  0
   16.8157  -10.5781   -2.5262 H   0  0  0  0  0
   18.2141   -9.0484   -1.1651 H   0  0  0  0  0
   17.3704   -6.8128   -0.5464 H   0  0  0  0  0
   15.5092   -5.0757   -0.6822 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
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
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 15 48  1  0  0  0
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 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
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 19 20  1  0  0  0
 19 55  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 31  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL127400

>  <PubChem CID>
10895039

>  <Formula>
C25H30N4O2

>  <Molecular Weight>
418.541000

>  <IUPAC Name>
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4C=N3

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4C=N3

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

>  <InChI Key>
INDXRHKLECFZHX-UHFFFAOYSA-N

