
 CHEMBL240376

 61 63  0  0  0  0  0  0  0  0999 V2000
    3.1959   -8.2300   -2.4467 C   0  0  0  0  0
    3.6315   -7.0539   -1.7774 O   0  0  0  0  0
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    2.9444   -5.4408    1.4459 C   0  0  0  0  0
    3.3873   -5.5558    0.1034 C   0  0  0  0  0
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    4.4999   -4.5733   -1.9021 C   0  0  0  0  0
    4.9417   -3.2503   -2.5694 C   0  0  0  0  0
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    7.0802   -2.8317   -1.4115 C   0  0  0  0  0
    8.0137   -3.0109   -2.6210 C   0  0  0  0  0
    8.1725   -1.7467   -3.4722 C   0  0  0  0  0
    9.1755   -1.9630   -4.6095 C   0  0  0  0  0
    9.3188   -0.7114   -5.4728 C   0  0  0  0  0
   10.4095   -0.8438   -6.4221 N   0  0  0  0  0
   10.2187   -1.2855   -7.7155 C   0  0  0  0  0
    9.1220   -1.5846   -8.1754 O   0  0  0  0  0
   11.4342   -1.3541   -8.5766 C   0  0  0  0  0
   12.7076   -1.5926   -8.0414 C   0  0  0  0  0
   13.8226   -1.6472   -8.8812 C   0  0  0  0  0
   13.6691   -1.4751  -10.2573 C   0  0  0  0  0
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   11.2830   -1.2002   -9.9621 C   0  0  0  0  0
   12.2539   -1.0994  -12.2151 C   0  0  0  0  0
   12.1456   -0.9733  -13.4064 C   0  0  0  0  0
    3.3819   -8.0932   -3.5163 H   0  0  0  0  0
    2.1215   -8.4016   -2.3199 H   0  0  0  0  0
    3.7790   -9.0956   -2.1171 H   0  0  0  0  0
    2.6941   -8.9417   -0.1139 H   0  0  0  0  0
    2.0165   -8.6207    2.1983 H   0  0  0  0  0
    2.1517   -6.3686    3.2256 H   0  0  0  0  0
    2.9436   -4.4866    1.9602 H   0  0  0  0  0
    3.7779   -5.0024   -2.6040 H   0  0  0  0  0
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    5.4666   -3.4744   -3.5048 H   0  0  0  0  0
    4.0376   -2.7103   -2.8839 H   0  0  0  0  0
    5.4914   -1.4204    0.1636 H   0  0  0  0  0
    4.0414   -1.5391   -0.7969 H   0  0  0  0  0
    5.3787   -3.7905    0.7857 H   0  0  0  0  0
    3.8170   -2.9843    1.0324 H   0  0  0  0  0
    7.0401   -3.7821   -0.8665 H   0  0  0  0  0
    7.5633   -2.1113   -0.7378 H   0  0  0  0  0
    7.6655   -3.8401   -3.2474 H   0  0  0  0  0
    8.9997   -3.3096   -2.2415 H   0  0  0  0  0
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   14.8105   -1.8340   -8.4659 H   0  0  0  0  0
   14.5418   -1.5219  -10.9046 H   0  0  0  0  0
   10.2929   -1.0345  -10.3827 H   0  0  0  0  0
   12.0499   -0.8640  -14.4606 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
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 25 26  2  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 60  1  0  0  0
 29 30  3  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL240376

>  <PubChem CID>
44436616

>  <Formula>
C25H31N3O2

>  <Molecular Weight>
405.542000

>  <IUPAC Name>
3-ethynyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCCNC(=O)C3=CC=CC(=C3)C#C

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCCNC(=O)C3=CC=CC(=C3)C#C

>  <InChI Std. ID>
InChI=1S/C25H31N3O2/c1-3-21-10-9-11-22(20-21)25(29)26-14-7-4-8-15-27-16-18-28(19-17-27)23-12-5-6-13-24(23)30-2/h1,5-6,9-13,20H,4,7-8,14-19H2,2H3,(H,26,29)

>  <InChI Key>
AXSCRQVZSSXGSH-UHFFFAOYSA-N

