
 MLS000062775

 37 38  0  0  0  0  0  0  0  0999 V2000
    6.5329    6.5052    2.0365 C   0  0  0  0  0
    5.8742    5.4827    1.4744 C   0  0  0  0  0
    5.9339    4.0757    1.9762 C   0  0  0  0  0
    6.9653    3.3953    1.2367 N   0  0  0  0  0
    7.5302    2.2324    1.7139 C   0  0  0  0  0
    7.2139    1.7139    2.7809 O   0  0  0  0  0
    8.5377    1.5773    0.8290 C   0  0  0  0  0
    9.3489    2.3668   -0.0056 C   0  0  0  0  0
   10.2689    1.7684   -0.8664 C   0  0  0  0  0
   10.3912    0.3827   -0.8914 C   0  0  0  0  0
    9.5932   -0.4084   -0.0616 C   0  0  0  0  0
    8.6590    0.1724    0.8055 C   0  0  0  0  0
    7.8650   -0.6244    1.6656 N   0  0  0  0  0
    7.5129   -1.9418    1.4497 C   0  0  0  0  0
    7.7257   -2.6000    0.4398 O   0  0  0  0  0
    6.7401   -2.5641    2.5490 C   0  0  0  0  0
    5.5703   -3.2650    2.2385 C   0  0  0  0  0
    4.8581   -3.9068    3.2516 C   0  0  0  0  0
    5.3254   -3.8635    4.5660 C   0  0  0  0  0
    6.4985   -3.1706    4.8733 C   0  0  0  0  0
    7.2069   -2.5127    3.8665 C   0  0  0  0  0
    6.4480    7.5117    1.6399 H   0  0  0  0  0
    7.1785    6.3563    2.8981 H   0  0  0  0  0
    5.2350    5.6725    0.6156 H   0  0  0  0  0
    4.9819    3.5637    1.8001 H   0  0  0  0  0
    6.1503    4.0308    3.0491 H   0  0  0  0  0
    7.0781    3.6310    0.2603 H   0  0  0  0  0
    9.2880    3.4516    0.0172 H   0  0  0  0  0
   10.8957    2.3812   -1.5111 H   0  0  0  0  0
   11.1153   -0.0911   -1.5501 H   0  0  0  0  0
    9.7373   -1.4858   -0.0887 H   0  0  0  0  0
    7.3817   -0.1196    2.4129 H   0  0  0  0  0
    5.2199   -3.3140    1.2099 H   0  0  0  0  0
    3.9470   -4.4507    3.0141 H   0  0  0  0  0
    4.7791   -4.3800    5.3516 H   0  0  0  0  0
    6.8668   -3.1551    5.8965 H   0  0  0  0  0
    8.1325   -1.9966    4.1077 H   0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
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 13 14  1  0  0  0
 13 32  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
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 21 37  1  0  0  0
M  END

>  <Chemical Name>
MLS000062775

>  <PubChem CID>
2194118

>  <Formula>
C17H16N2O2

>  <Molecular Weight>
280.327000

>  <IUPAC Name>
2-benzamido-N-prop-2-enylbenzamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C=CCNC(=O)C1=CC=CC=C1NC(=O)C2=CC=CC=C2

>  <Isomeric SMILES>
C=CCNC(=O)C1=CC=CC=C1NC(=O)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C17H16N2O2/c1-2-12-18-17(21)14-10-6-7-11-15(14)19-16(20)13-8-4-3-5-9-13/h2-11H,1,12H2,(H,18,21)(H,19,20)

>  <InChI Key>
AQMJKODHLTZTGP-UHFFFAOYSA-N

