
 CHEMBL64884

 66 68  0  0  0  0  0  0  0  0999 V2000
   17.6991   -2.0112   -0.4530 C   0  0  0  0  0
   17.1382   -1.3080   -1.6794 C   0  0  0  0  0
   15.9408   -0.4345   -1.3151 C   0  0  0  0  0
   15.3504    0.2646   -2.5423 C   0  0  0  0  0
   14.2170    1.1965   -2.1220 C   0  0  0  0  0
   13.5964    1.9519   -3.2869 C   0  0  0  0  0
   13.6535    1.5406   -4.4432 O   0  0  0  0  0
   12.8808    3.2339   -2.9912 C   0  0  0  0  0
   12.4614    4.0418   -4.0541 C   0  0  0  0  0
   11.8641    5.2827   -3.8005 C   0  0  0  0  0
   11.6784    5.7301   -2.4897 C   0  0  0  0  0
   12.0417    4.8983   -1.4330 C   0  0  0  0  0
   12.6409    3.6596   -1.6808 C   0  0  0  0  0
   11.1526    6.9863   -2.3671 O   0  0  0  0  0
   11.0756    7.5363   -1.0485 C   0  0  0  0  0
   10.9569    9.0561   -1.1460 C   0  0  0  0  0
   12.2391    9.6523   -1.7444 C   0  0  0  0  0
   12.2953   11.1255   -1.7142 N   0  0  0  0  0
   13.5662   11.6035   -2.3068 C   0  0  0  0  0
   13.7027   11.3713   -3.8292 C   0  0  0  0  0
   12.5163   11.7687   -4.6033 N   0  0  0  0  0
   11.2201   11.5014   -3.9681 C   0  0  0  0  0
   11.1981   11.7756   -2.4585 C   0  0  0  0  0
   12.4954   11.6841   -6.0081 C   0  0  0  0  0
   11.4413   11.4407   -6.5983 O   0  0  0  0  0
   13.7307   11.8758   -6.7525 C   0  0  0  0  0
   14.7642   12.7811   -6.5498 C   0  0  0  0  0
   15.7133   12.6229   -7.5860 C   0  0  0  0  0
   15.2337   11.6480   -8.4271 C   0  0  0  0  0
   14.0303   11.2151   -7.9326 N   0  0  0  0  0
   13.2085   10.2024   -8.5641 C   0  0  0  0  0
   18.5485   -2.6421   -0.7322 H   0  0  0  0  0
   16.9413   -2.6479    0.0149 H   0  0  0  0  0
   18.0443   -1.2862    0.2914 H   0  0  0  0  0
   16.8419   -2.0569   -2.4224 H   0  0  0  0  0
   17.9240   -0.6918   -2.1317 H   0  0  0  0  0
   16.2515    0.3156   -0.5768 H   0  0  0  0  0
   15.1663   -1.0490   -0.8396 H   0  0  0  0  0
   14.9852   -0.4807   -3.2585 H   0  0  0  0  0
   16.1291    0.8446   -3.0532 H   0  0  0  0  0
   14.6362    1.9134   -1.4086 H   0  0  0  0  0
   13.4210    0.6269   -1.6287 H   0  0  0  0  0
   12.6097    3.7195   -5.0833 H   0  0  0  0  0
   11.5562    5.9093   -4.6350 H   0  0  0  0  0
   11.8840    5.1814   -0.3976 H   0  0  0  0  0
   12.9136    3.0549   -0.8218 H   0  0  0  0  0
   11.9704    7.3084   -0.4580 H   0  0  0  0  0
   10.1918    7.1261   -0.5475 H   0  0  0  0  0
   10.7811    9.4694   -0.1464 H   0  0  0  0  0
   10.0961    9.3028   -1.7771 H   0  0  0  0  0
   12.3691    9.2620   -2.7597 H   0  0  0  0  0
   13.0884    9.2770   -1.1582 H   0  0  0  0  0
   14.4189   11.1503   -1.7862 H   0  0  0  0  0
   13.6449   12.6814   -2.1096 H   0  0  0  0  0
   14.5824   11.9173   -4.1709 H   0  0  0  0  0
   13.8889   10.3117   -4.0401 H   0  0  0  0  0
   10.4560   12.1209   -4.4530 H   0  0  0  0  0
   10.9594   10.4545   -4.1686 H   0  0  0  0  0
   11.2752   12.8597   -2.2974 H   0  0  0  0  0
   10.2243   11.4998   -2.0401 H   0  0  0  0  0
   14.8159   13.5048   -5.7465 H   0  0  0  0  0
   16.6325   13.1783   -7.7199 H   0  0  0  0  0
   15.6408   11.2451   -9.3458 H   0  0  0  0  0
   13.0169    9.4069   -7.8396 H   0  0  0  0  0
   13.7382    9.7899   -9.4268 H   0  0  0  0  0
   12.2780   10.6666   -8.8991 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
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  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 43  1  0  0  0
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 19 53  1  0  0  0
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 20 21  1  0  0  0
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 24 26  1  0  0  0
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 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
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 31 65  1  0  0  0
 31 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL64884

>  <PubChem CID>
44304245

>  <Formula>
C25H35N3O3

>  <Molecular Weight>
425.573000

>  <IUPAC Name>
1-[4-[3-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC(=O)C1=CC=C(C=C1)OCCCN2CCN(CC2)C(=O)C3=CC=CN3C

>  <Isomeric SMILES>
CCCCCC(=O)C1=CC=C(C=C1)OCCCN2CCN(CC2)C(=O)C3=CC=CN3C

>  <InChI Std. ID>
InChI=1S/C25H35N3O3/c1-3-4-5-9-24(29)21-10-12-22(13-11-21)31-20-7-15-27-16-18-28(19-17-27)25(30)23-8-6-14-26(23)2/h6,8,10-14H,3-5,7,9,15-20H2,1-2H3

>  <InChI Key>
CJXQVUBYAQWRHD-UHFFFAOYSA-N

