
 MLS001100937

 54 56  0  0  0  0  0  0  0  0999 V2000
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    8.8206    0.7072    2.0800 C   0  0  0  0  0
    7.6088    0.9816    1.4417 C   0  0  0  0  0
    7.5539    1.9319    0.4117 C   0  0  0  0  0
    8.7302    2.5685   -0.0032 C   0  0  0  0  0
    9.9335    2.3202    0.6608 C   0  0  0  0  0
    9.9770    1.3929    1.7034 C   0  0  0  0  0
    6.2563    2.1341   -0.2888 C   0  0  0  0  0
    5.5529    1.1385   -0.4571 O   0  0  0  0  0
    5.8879    3.4012   -0.7587 N   0  0  0  0  0
    6.3381    4.6607   -0.1661 C   0  0  0  0  0
    6.5144    5.7138   -1.2517 C   0  0  0  0  0
    5.2075    5.9181   -2.0123 C   0  0  0  0  0
    4.6592    4.5938   -2.5766 C   0  0  0  0  0
    4.6269    3.4974   -1.4966 C   0  0  0  0  0
    3.2659    4.8437   -3.1851 C   0  0  0  0  0
    2.6890    3.6511   -3.9493 C   0  0  0  0  0
    1.3342    3.9899   -4.5461 C   0  0  0  0  0
    0.6106    4.8816   -4.1151 O   0  0  0  0  0
    0.9765    3.1747   -5.5954 N   0  0  0  0  0
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    9.0191   -1.9593    4.6330 H   0  0  0  0  0
    6.7077    0.4398    1.7240 H   0  0  0  0  0
    8.7213    3.2500   -0.8497 H   0  0  0  0  0
   10.8420    2.8319    0.3527 H   0  0  0  0  0
   10.9223    1.1892    2.2018 H   0  0  0  0  0
    7.2572    4.5522    0.4088 H   0  0  0  0  0
    5.5699    4.9753    0.5518 H   0  0  0  0  0
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    5.3407    4.2660   -3.3738 H   0  0  0  0  0
    3.8360    3.6948   -0.7620 H   0  0  0  0  0
    4.4012    2.5340   -1.9655 H   0  0  0  0  0
    3.3244    5.6979   -3.8728 H   0  0  0  0  0
    2.5702    5.1416   -2.3894 H   0  0  0  0  0
    2.5429    2.7936   -3.2840 H   0  0  0  0  0
    3.3756    3.3542   -4.7499 H   0  0  0  0  0
    1.5151    2.3368   -5.7724 H   0  0  0  0  0
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  1  2  3  0  0  0
  1 30  1  0  0  0
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M  END

>  <Chemical Name>
MLS001100937

>  <PubChem CID>
24793844

>  <Formula>
C24H25FN2O2

>  <Molecular Weight>
392.474000

>  <IUPAC Name>
3-[1-(3-ethynylbenzoyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C#CC1=CC(=CC=C1)C(=O)N2CCCC(C2)CCC(=O)NCC3=CC=CC=C3F

>  <Isomeric SMILES>
C#CC1=CC(=CC=C1)C(=O)N2CCCC(C2)CCC(=O)NCC3=CC=CC=C3F

>  <InChI Std. ID>
InChI=1S/C24H25FN2O2/c1-2-18-7-5-10-20(15-18)24(29)27-14-6-8-19(17-27)12-13-23(28)26-16-21-9-3-4-11-22(21)25/h1,3-5,7,9-11,15,19H,6,8,12-14,16-17H2,(H,26,28)

>  <InChI Key>
AAOPWIVNILDYEL-UHFFFAOYSA-N

