
 CHEMBL64479

 64 65  0  0  0  0  0  0  0  0999 V2000
    4.3253    3.3655   -8.2597 C   0  0  0  0  0
    4.2527    4.3791   -7.1296 C   0  0  0  0  0
    5.2016    5.5543   -7.3656 C   0  0  0  0  0
    5.1374    6.5523   -6.2103 C   0  0  0  0  0
    6.0381    7.7587   -6.4561 C   0  0  0  0  0
    5.9395    8.7197   -5.2885 C   0  0  0  0  0
    5.1098    9.6282   -5.2852 O   0  0  0  0  0
    6.7918    8.5080   -4.0835 C   0  0  0  0  0
    6.2954    8.9293   -2.8451 C   0  0  0  0  0
    7.0522    8.7473   -1.6852 C   0  0  0  0  0
    8.3212    8.1693   -1.7481 C   0  0  0  0  0
    8.8163    7.7456   -2.9814 C   0  0  0  0  0
    8.0557    7.9142   -4.1469 C   0  0  0  0  0
    8.9625    8.0665   -0.5458 O   0  0  0  0  0
   10.3848    7.9253   -0.5458 C   0  0  0  0  0
   11.0715    9.2529   -0.8700 C   0  0  0  0  0
   12.5955    9.1116   -0.8371 C   0  0  0  0  0
   13.2727   10.3337   -1.2970 N   0  0  0  0  0
   13.1907   11.4530   -0.3327 C   0  0  0  0  0
   14.0222   11.2672    0.9499 C   0  0  0  0  0
   15.4063   10.8536    0.6954 N   0  0  0  0  0
   15.5869    9.8474   -0.3568 C   0  0  0  0  0
   14.6992   10.0906   -1.5920 C   0  0  0  0  0
   16.3057   11.0238    1.7437 C   0  0  0  0  0
   16.0009   11.6212    2.7788 O   0  0  0  0  0
   17.7188   10.4961    1.5750 C   0  0  0  0  0
   18.5632   11.4515    0.7381 C   0  0  0  0  0
   19.9817   10.9337    0.5661 C   0  0  0  0  0
    3.6298    2.5411   -8.0737 H   0  0  0  0  0
    5.3330    2.9468   -8.3463 H   0  0  0  0  0
    4.0597    3.8248   -9.2171 H   0  0  0  0  0
    4.5015    3.8824   -6.1845 H   0  0  0  0  0
    3.2232    4.7458   -7.0416 H   0  0  0  0  0
    4.9376    6.0568   -8.3040 H   0  0  0  0  0
    6.2285    5.1844   -7.4738 H   0  0  0  0  0
    5.4289    6.0531   -5.2779 H   0  0  0  0  0
    4.1032    6.8922   -6.0711 H   0  0  0  0  0
    5.7202    8.2977   -7.3571 H   0  0  0  0  0
    7.0707    7.4554   -6.6412 H   0  0  0  0  0
    5.3153    9.3980   -2.7760 H   0  0  0  0  0
    6.6544    9.0751   -0.7276 H   0  0  0  0  0
    9.7912    7.2804   -3.0769 H   0  0  0  0  0
    8.4887    7.5930   -5.0885 H   0  0  0  0  0
   10.7139    7.1047   -1.1920 H   0  0  0  0  0
   10.6605    7.6275    0.4730 H   0  0  0  0  0
   10.7257   10.0051   -0.1516 H   0  0  0  0  0
   10.7537    9.6099   -1.8567 H   0  0  0  0  0
   12.8592    8.2892   -1.5150 H   0  0  0  0  0
   12.9236    8.8080    0.1636 H   0  0  0  0  0
   12.1508   11.6726   -0.0694 H   0  0  0  0  0
   13.5496   12.3557   -0.8458 H   0  0  0  0  0
   14.0210   12.2076    1.5134 H   0  0  0  0  0
   13.5689   10.5053    1.5952 H   0  0  0  0  0
   16.6299    9.8256   -0.6827 H   0  0  0  0  0
   15.3647    8.8710    0.0900 H   0  0  0  0  0
   15.0839   10.9691   -2.1273 H   0  0  0  0  0
   14.8050    9.2541   -2.2935 H   0  0  0  0  0
   17.7054    9.4859    1.1548 H   0  0  0  0  0
   18.1546   10.3931    2.5769 H   0  0  0  0  0
   18.5938   12.4349    1.2227 H   0  0  0  0  0
   18.1123   11.6066   -0.2482 H   0  0  0  0  0
   20.4698   10.7946    1.5362 H   0  0  0  0  0
   20.5776   11.6450   -0.0146 H   0  0  0  0  0
   19.9869    9.9749    0.0377 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
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 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
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 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 27 61  1  0  0  0
 28 62  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL64479

>  <PubChem CID>
44304307

>  <Formula>
C23H36N2O3

>  <Molecular Weight>
388.552000

>  <IUPAC Name>
1-[4-[3-(4-butanoylpiperazin-1-yl)propoxy]phenyl]hexan-1-one

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC(=O)C1=CC=C(C=C1)OCCCN2CCN(CC2)C(=O)CCC

>  <Isomeric SMILES>
CCCCCC(=O)C1=CC=C(C=C1)OCCCN2CCN(CC2)C(=O)CCC

>  <InChI Std. ID>
InChI=1S/C23H36N2O3/c1-3-5-6-9-22(26)20-10-12-21(13-11-20)28-19-7-14-24-15-17-25(18-16-24)23(27)8-4-2/h10-13H,3-9,14-19H2,1-2H3

>  <InChI Key>
AWRHPMGJQNISSW-UHFFFAOYSA-N

