
 CHEMBL458200

 71 75  0  0  0  0  0  0  0  0999 V2000
    1.3876    1.3697   -3.0745 C   0  0  0  0  0
    2.6773    1.1243   -2.3505 C   0  0  0  0  0
    2.9918   -0.1609   -2.0646 N   0  0  0  0  0
    4.1315   -0.4169   -1.3963 C   0  0  0  0  0
    5.0171    0.5966   -0.9749 C   0  0  0  0  0
    4.6596    1.9205   -1.2888 C   0  0  0  0  0
    3.4825    2.1899   -1.9795 C   0  0  0  0  0
    6.2029    0.2531   -0.2777 C   0  0  0  0  0
    6.4872   -1.0834    0.0058 C   0  0  0  0  0
    5.6092   -2.0786   -0.4119 C   0  0  0  0  0
    4.4471   -1.7352   -1.1054 C   0  0  0  0  0
    6.9921    1.2911    0.1523 O   0  0  0  0  0
    8.4047    1.0407    0.2006 C   0  0  0  0  0
    9.0896    2.3917    0.4655 C   0  0  0  0  0
   10.5629    2.3576    0.5517 N   0  0  0  0  0
   11.2247    1.9747   -0.7038 C   0  0  0  0  0
   11.0986    3.0219   -1.8158 C   0  0  0  0  0
   11.5833    4.4177   -1.3781 C   0  0  0  0  0
   10.9607    4.7775   -0.0154 C   0  0  0  0  0
   11.0924    3.6530    1.0174 C   0  0  0  0  0
   13.1273    4.4814   -1.3899 C   0  0  0  0  0
   13.6751    5.8753   -1.1840 C   0  0  0  0  0
   14.0880    6.2801    0.0979 C   0  0  0  0  0
   14.5693    7.5720    0.3493 C   0  0  0  0  0
   14.6571    8.4536   -0.7370 C   0  0  0  0  0
   14.2559    8.0662   -2.0211 C   0  0  0  0  0
   13.7596    6.7823   -2.2424 C   0  0  0  0  0
   14.9706    8.0167    1.6235 N   0  0  0  0  0
   16.4349    8.0407    1.7613 C   0  0  0  0  0
   16.7991    8.7800    3.0531 C   0  0  0  0  0
   16.1541    8.2170    4.2348 N   0  0  0  0  0
   14.8125    7.8341    4.1602 C   0  0  0  0  0
   14.1090    7.7131    5.1656 O   0  0  0  0  0
   14.2823    7.3987    2.7831 C   0  0  0  0  0
   16.6912    8.5887    5.5282 C   0  0  0  0  0
    1.5572    1.9941   -3.9573 H   0  0  0  0  0
    0.6749    1.8700   -2.4115 H   0  0  0  0  0
    0.9430    0.4266   -3.4081 H   0  0  0  0  0
    5.3008    2.7477   -0.9932 H   0  0  0  0  0
    3.2061    3.2116   -2.2176 H   0  0  0  0  0
    7.3665   -1.3736    0.5719 H   0  0  0  0  0
    5.8174   -3.1217   -0.1878 H   0  0  0  0  0
    3.7625   -2.5189   -1.4221 H   0  0  0  0  0
    8.7285    0.6203   -0.7568 H   0  0  0  0  0
    8.6429    0.3517    1.0172 H   0  0  0  0  0
    8.6909    2.7586    1.4225 H   0  0  0  0  0
    8.7367    3.1120   -0.2828 H   0  0  0  0  0
   10.8534    1.0094   -1.0605 H   0  0  0  0  0
   12.2866    1.7986   -0.4925 H   0  0  0  0  0
   11.6573    2.6849   -2.6962 H   0  0  0  0  0
   10.0506    3.0918   -2.1340 H   0  0  0  0  0
   11.2153    5.1436   -2.1165 H   0  0  0  0  0
   11.3948    5.6967    0.3912 H   0  0  0  0  0
    9.8993    5.0085   -0.1667 H   0  0  0  0  0
   12.1486    3.5232    1.2875 H   0  0  0  0  0
   10.5947    3.9485    1.9491 H   0  0  0  0  0
   13.5021    4.1149   -2.3546 H   0  0  0  0  0
   13.5546    3.8067   -0.6393 H   0  0  0  0  0
   14.0266    5.5482    0.8955 H   0  0  0  0  0
   15.0180    9.4658   -0.5814 H   0  0  0  0  0
   14.3217    8.7729   -2.8431 H   0  0  0  0  0
   13.4408    6.4968   -3.2416 H   0  0  0  0  0
   16.9104    8.5606    0.9213 H   0  0  0  0  0
   16.8266    7.0160    1.7930 H   0  0  0  0  0
   17.8840    8.7442    3.1958 H   0  0  0  0  0
   16.4908    9.8301    2.9856 H   0  0  0  0  0
   14.3895    6.3078    2.7810 H   0  0  0  0  0
   13.2172    7.6595    2.7434 H   0  0  0  0  0
   16.2393    7.9868    6.3239 H   0  0  0  0  0
   16.4783    9.6438    5.7123 H   0  0  0  0  0
   17.7723    8.4174    5.5334 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 13 45  1  0  0  0
 14 15  1  0  0  0
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 15 20  1  0  0  0
 15 16  1  0  0  0
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 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
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 19 53  1  0  0  0
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 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 62  1  0  0  0
 28 34  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 30 66  1  0  0  0
 31 32  1  0  0  0
 31 35  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
 35 69  1  0  0  0
 35 70  1  0  0  0
 35 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL458200

>  <PubChem CID>
10238763

>  <Formula>
C29H36N4O2

>  <Molecular Weight>
472.633000

>  <IUPAC Name>
1-methyl-4-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]piperazin-2-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)OCCN3CCC(CC3)CC4=CC(=CC=C4)N5CCN(C(=O)C5)C

>  <Isomeric SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)OCCN3CCC(CC3)CC4=CC(=CC=C4)N5CCN(C(=O)C5)C

>  <InChI Std. ID>
InChI=1S/C29H36N4O2/c1-22-9-10-26-27(30-22)7-4-8-28(26)35-18-17-32-13-11-23(12-14-32)19-24-5-3-6-25(20-24)33-16-15-31(2)29(34)21-33/h3-10,20,23H,11-19,21H2,1-2H3

>  <InChI Key>
APIPZKSNAUJHEI-UHFFFAOYSA-N

