
 CHEMBL391256

 58 60  0  0  0  0  0  0  0  0999 V2000
    8.0697    2.9476   -0.9225 C   0  0  0  0  0
    6.9802    2.0436   -1.0314 O   0  0  0  0  0
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    4.8885   -0.9756   -0.0180 C   0  0  0  0  0
    4.7461   -2.3618   -0.6871 C   0  0  0  0  0
    5.7177   -2.6351   -1.7728 N   0  0  0  0  0
    5.5589   -1.5349   -2.7664 C   0  0  0  0  0
    5.7145   -0.1027   -2.1853 C   0  0  0  0  0
    7.1142   -2.7106   -1.3028 C   0  0  0  0  0
    7.3765   -3.8521   -0.3094 C   0  0  0  0  0
    8.8307   -3.8315    0.1788 C   0  0  0  0  0
    9.1154   -4.9075    1.2242 C   0  0  0  0  0
    8.3203   -4.7347    2.4234 N   0  0  0  0  0
    8.3511   -5.6743    3.4330 C   0  0  0  0  0
    9.0366   -6.6891    3.3947 O   0  0  0  0  0
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    3.3200   -3.0266    5.4748 C   0  0  0  0  0
    8.3880    3.0565    0.1193 H   0  0  0  0  0
    7.8297    3.9165   -1.3716 H   0  0  0  0  0
    8.9092    2.5242   -1.4829 H   0  0  0  0  0
    6.3941    4.3116    0.3522 H   0  0  0  0  0
    4.3039    4.7606    1.5152 H   0  0  0  0  0
    2.4573    3.1035    1.4576 H   0  0  0  0  0
    2.7372    0.9955    0.2264 H   0  0  0  0  0
    4.0787   -0.8850    0.7158 H   0  0  0  0  0
    5.8344   -0.9149    0.5348 H   0  0  0  0  0
    4.7778   -3.1464    0.0753 H   0  0  0  0  0
    3.7370   -2.4369   -1.1159 H   0  0  0  0  0
    6.2703   -1.6749   -3.5898 H   0  0  0  0  0
    4.5621   -1.6264   -3.2183 H   0  0  0  0  0
    6.7655    0.0145   -1.9114 H   0  0  0  0  0
    5.4770    0.6224   -2.9728 H   0  0  0  0  0
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    6.7211   -3.7532    0.5606 H   0  0  0  0  0
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    5.3870   -4.6858    7.8017 H   0  0  0  0  0
    5.9624   -4.3081    3.5555 H   0  0  0  0  0
    2.4128   -2.4696    5.4016 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  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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 28 29  3  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL391256

>  <PubChem CID>
44436602

>  <Formula>
C24H29N3O2

>  <Molecular Weight>
391.515000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C24H29N3O2/c1-3-20-9-8-10-21(19-20)24(28)25-13-6-7-14-26-15-17-27(18-16-26)22-11-4-5-12-23(22)29-2/h1,4-5,8-12,19H,6-7,13-18H2,2H3,(H,25,28)

>  <InChI Key>
CQBTYAKAEVDTHI-UHFFFAOYSA-N

