
 CHEMBL391042

 61 63  0  0  0  0  0  0  0  0999 V2000
    6.7124   -5.1021    3.6171 C   0  0  0  0  0
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    7.1877   -2.6076   -1.1969 C   0  0  0  0  0
    8.0503   -3.0002   -2.4043 C   0  0  0  0  0
    9.4931   -3.3089   -1.9902 C   0  0  0  0  0
   10.3167   -3.7621   -3.1969 C   0  0  0  0  0
   11.7447   -4.1298   -2.8050 C   0  0  0  0  0
   12.4900   -4.6174   -3.9486 N   0  0  0  0  0
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   14.0981   -6.1175   -7.6328 C   0  0  0  0  0
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   16.6167   -6.6074  -10.0771 C   0  0  0  0  0
    7.5755   -4.4291    3.6061 H   0  0  0  0  0
    7.0943   -6.1277    3.6034 H   0  0  0  0  0
    6.1446   -4.8982    4.5307 H   0  0  0  0  0
    4.9575   -6.8716    3.9697 H   0  0  0  0  0
    2.9296   -8.1318    3.4862 H   0  0  0  0  0
    1.5349   -7.5562    1.5158 H   0  0  0  0  0
    2.1731   -5.6689    0.0654 H   0  0  0  0  0
    4.2417   -5.4230   -1.4333 H   0  0  0  0  0
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    4.0647   -3.2030   -2.3757 H   0  0  0  0  0
    5.5272   -0.9364    0.0345 H   0  0  0  0  0
    4.0449   -1.4796   -0.7158 H   0  0  0  0  0
    5.8048   -3.0260    1.2141 H   0  0  0  0  0
    4.1668   -2.4339    1.5215 H   0  0  0  0  0
    7.2700   -3.3880   -0.4321 H   0  0  0  0  0
    7.6243   -1.6997   -0.7607 H   0  0  0  0  0
    8.0425   -2.1893   -3.1425 H   0  0  0  0  0
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   13.7201   -7.0187   -8.1106 H   0  0  0  0  0
   12.4617   -6.0168   -6.2491 H   0  0  0  0  0
   17.1626   -7.0496  -10.8775 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
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  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
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 29 30  3  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL391042

>  <PubChem CID>
44436612

>  <Formula>
C25H31N3O2

>  <Molecular Weight>
405.542000

>  <IUPAC Name>
4-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=C(C=C3)C#C

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

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

>  <InChI Key>
DYNZZJVVWIREMG-UHFFFAOYSA-N

