
 CHEMBL439689

 64 66  0  0  0  0  0  0  0  0999 V2000
    4.3286   -1.1227    1.0938 C   0  0  0  0  0
    4.5807   -0.5073    2.3993 N   0  0  0  0  0
    5.4711   -1.3703    3.1829 C   0  0  0  0  0
    5.1855    0.8314    2.2656 C   0  0  0  0  0
    4.2395    1.8663    1.6390 C   0  0  0  0  0
    4.8757    3.2555    1.6361 C   0  0  0  0  0
    6.0077    3.2212    0.7653 O   0  0  0  0  0
    6.6091    4.4267    0.5420 C   0  0  0  0  0
    7.1194    4.6117   -0.7406 C   0  0  0  0  0
    7.7901    5.7896   -1.0676 C   0  0  0  0  0
    7.9962    6.7833   -0.1007 C   0  0  0  0  0
    7.4838    6.5881    1.1873 C   0  0  0  0  0
    6.7940    5.4143    1.5083 C   0  0  0  0  0
    8.7773    8.0317   -0.4366 C   0  0  0  0  0
   10.2155    7.7016   -0.8510 C   0  0  0  0  0
   10.9885    8.9603   -1.2582 C   0  0  0  0  0
   12.3852    8.6914   -1.6456 N   0  0  0  0  0
   12.5411    7.7548   -2.7672 C   0  0  0  0  0
   12.0921    8.3332   -4.1128 C   0  0  0  0  0
   12.8344    9.6387   -4.4499 C   0  0  0  0  0
   12.7253   10.6012   -3.2520 C   0  0  0  0  0
   13.1145    9.9414   -1.9231 C   0  0  0  0  0
   14.2895    9.3315   -4.8653 C   0  0  0  0  0
   15.0188   10.5259   -5.3692 C   0  0  0  0  0
   15.8815   11.4037   -4.7506 C   0  0  0  0  0
   16.3225   12.3574   -5.6255 N   0  0  0  0  0
   15.7519   12.0665   -6.7708 C   0  0  0  0  0
   14.9531   10.9635   -6.6676 N   0  0  0  0  0
    3.5512   -0.5813    0.5461 H   0  0  0  0  0
    3.9522   -2.1451    1.2151 H   0  0  0  0  0
    5.2314   -1.1625    0.4734 H   0  0  0  0  0
    5.0253   -2.3617    3.3212 H   0  0  0  0  0
    5.6249   -0.9562    4.1857 H   0  0  0  0  0
    6.4506   -1.4951    2.7065 H   0  0  0  0  0
    6.1210    0.7744    1.6938 H   0  0  0  0  0
    5.4488    1.1952    3.2678 H   0  0  0  0  0
    3.2983    1.9006    2.1995 H   0  0  0  0  0
    4.0097    1.5869    0.6048 H   0  0  0  0  0
    5.1718    3.5200    2.6570 H   0  0  0  0  0
    4.1462    3.9860    1.2652 H   0  0  0  0  0
    6.9928    3.8355   -1.4907 H   0  0  0  0  0
    8.1680    5.9138   -2.0794 H   0  0  0  0  0
    7.6341    7.3396    1.9591 H   0  0  0  0  0
    6.4445    5.2840    2.5264 H   0  0  0  0  0
    8.7913    8.7136    0.4219 H   0  0  0  0  0
    8.2571    8.5593   -1.2463 H   0  0  0  0  0
   10.1810    7.0020   -1.6908 H   0  0  0  0  0
   10.7340    7.1921   -0.0288 H   0  0  0  0  0
   10.9934    9.6385   -0.3948 H   0  0  0  0  0
   10.4403    9.4731   -2.0566 H   0  0  0  0  0
   12.0252    6.8086   -2.5786 H   0  0  0  0  0
   13.5976    7.4649   -2.8277 H   0  0  0  0  0
   12.2519    7.5898   -4.9028 H   0  0  0  0  0
   11.0121    8.5248   -4.0917 H   0  0  0  0  0
   12.3282   10.1048   -5.3064 H   0  0  0  0  0
   13.3364   11.4962   -3.4072 H   0  0  0  0  0
   11.6917   10.9641   -3.1875 H   0  0  0  0  0
   14.1900    9.7244   -1.9252 H   0  0  0  0  0
   12.9693   10.6546   -1.1022 H   0  0  0  0  0
   14.2837    8.5693   -5.6560 H   0  0  0  0  0
   14.8555    8.8984   -4.0337 H   0  0  0  0  0
   16.2031   11.3989   -3.7150 H   0  0  0  0  0
   15.8780   12.6091   -7.6990 H   0  0  0  0  0
   14.4186   10.5486   -7.4186 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  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  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 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
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 19 20  1  0  0  0
 19 53  1  0  0  0
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 20 21  1  0  0  0
 20 23  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
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 22 59  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 28 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL439689

>  <PubChem CID>
44408005

>  <Formula>
C23H36N4O

>  <Molecular Weight>
384.568000

>  <IUPAC Name>
3-[4-[3-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]propyl]phenoxy]-N,N-dimethylpropan-1-amine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCCOC1=CC=C(C=C1)CCCN2CCC(CC2)CC3=CN=CN3

>  <Isomeric SMILES>
CN(C)CCCOC1=CC=C(C=C1)CCCN2CCC(CC2)CC3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C23H36N4O/c1-26(2)12-4-16-28-23-8-6-20(7-9-23)5-3-13-27-14-10-21(11-15-27)17-22-18-24-19-25-22/h6-9,18-19,21H,3-5,10-17H2,1-2H3,(H,24,25)

>  <InChI Key>
CQRGBZXJHXSJGL-UHFFFAOYSA-N

