
 CHEMBL497604

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.0269   -0.7950   -0.0070 C   0  0  0  0  0
    2.1035   -1.6814   -0.6860 C   0  0  0  0  0
    2.9714   -0.8798   -1.5812 N   0  0  0  0  0
    3.5041    0.3450   -0.9508 C   0  0  0  0  0
    2.3572    1.1679   -0.3194 C   0  0  0  0  0
    1.5348    0.4276    0.6687 N   0  0  0  0  0
    2.2596    0.0774    1.9010 C   0  0  0  0  0
    2.7029    1.2996    2.7173 C   0  0  0  0  0
    3.3633    0.8683    4.0280 C   0  0  0  0  0
    3.8677    2.0677    4.8233 C   0  0  0  0  0
    4.5804    1.6338    6.0030 N   0  0  0  0  0
    5.5806    2.3829    6.5865 C   0  0  0  0  0
    5.9749    3.4460    6.1163 O   0  0  0  0  0
    6.1244    1.7896    7.7898 C   0  0  0  0  0
    7.1661    2.1872    8.6070 C   0  0  0  0  0
    7.2920    1.2064    9.6239 C   0  0  0  0  0
    8.1408    1.0032   10.7258 C   0  0  0  0  0
    7.9473   -0.1345   11.5231 C   0  0  0  0  0
    6.9308   -1.0503   11.2379 C   0  0  0  0  0
    6.0753   -0.8645   10.1470 C   0  0  0  0  0
    6.2964    0.2709    9.3713 C   0  0  0  0  0
    5.5847    0.6206    8.2650 O   0  0  0  0  0
    3.8709   -1.6744   -2.3081 C   0  0  0  0  0
    3.3866   -2.4068   -3.4037 C   0  0  0  0  0
    4.2260   -3.2198   -4.1697 C   0  0  0  0  0
    5.5747   -3.3253   -3.8436 C   0  0  0  0  0
    6.0787   -2.6127   -2.7542 C   0  0  0  0  0
    5.2318   -1.7900   -1.9974 C   0  0  0  0  0
    7.4618   -2.7288   -2.3989 C   0  0  0  0  0
    8.5792   -2.8259   -2.1023 N   0  0  0  0  0
    0.3088   -0.4759   -0.7745 H   0  0  0  0  0
    0.4475   -1.4015    0.7002 H   0  0  0  0  0
    1.5846   -2.4652   -1.2515 H   0  0  0  0  0
    2.7138   -2.1774    0.0795 H   0  0  0  0  0
    4.2424    0.1060   -0.1773 H   0  0  0  0  0
    3.9978    0.9645   -1.7096 H   0  0  0  0  0
    2.7577    2.0888    0.1160 H   0  0  0  0  0
    1.6880    1.5054   -1.1230 H   0  0  0  0  0
    3.1310   -0.5550    1.6965 H   0  0  0  0  0
    1.5887   -0.5151    2.5370 H   0  0  0  0  0
    1.8390    1.9403    2.9320 H   0  0  0  0  0
    3.4235    1.8978    2.1491 H   0  0  0  0  0
    4.2033    0.1958    3.8114 H   0  0  0  0  0
    2.6517    0.2953    4.6356 H   0  0  0  0  0
    3.0323    2.6937    5.1547 H   0  0  0  0  0
    4.5302    2.6874    4.2090 H   0  0  0  0  0
    4.2407    0.8424    6.5386 H   0  0  0  0  0
    7.7691    3.0733    8.4640 H   0  0  0  0  0
    8.9350    1.7073   10.9554 H   0  0  0  0  0
    8.6009   -0.3059   12.3762 H   0  0  0  0  0
    6.8033   -1.9245   11.8733 H   0  0  0  0  0
    5.2848   -1.5660    9.9109 H   0  0  0  0  0
    2.3373   -2.3222   -3.6797 H   0  0  0  0  0
    3.8240   -3.7637   -5.0205 H   0  0  0  0  0
    6.2250   -3.9614   -4.4406 H   0  0  0  0  0
    5.6495   -1.2603   -1.1458 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 23  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
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
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 19 20  1  0  0  0
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 21 22  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 56  1  0  0  0
 29 30  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL497604

>  <PubChem CID>
11596521

>  <Formula>
C24H26N4O2

>  <Molecular Weight>
402.498000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2)C4=CC=CC(=C4)C#N

>  <Isomeric SMILES>
C1CN(CCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2)C4=CC=CC(=C4)C#N

>  <InChI Std. ID>
InChI=1S/C24H26N4O2/c25-18-19-6-5-8-21(16-19)28-14-12-27(13-15-28)11-4-3-10-26-24(29)23-17-20-7-1-2-9-22(20)30-23/h1-2,5-9,16-17H,3-4,10-15H2,(H,26,29)

>  <InChI Key>
AFUIBDRITZEBAF-UHFFFAOYSA-N

