
 CHEMBL3299113

 39 40  0  0  0  0  0  0  0  0999 V2000
    5.3187   -1.2419    0.6391 C   0  0  0  0  0
    5.0841   -2.4648    1.5057 C   0  0  0  0  0
    3.5892   -2.6904    1.7332 C   0  0  0  0  0
    2.7206   -2.4901    0.5033 C   0  0  0  0  0
    3.2193   -1.9361   -0.6297 C   0  0  0  0  0
    4.6410   -1.4202   -0.7164 C   0  0  0  0  0
    2.4725   -1.7382   -1.9031 C   0  0  0  0  0
    2.9310   -1.2477   -2.9212 O   0  0  0  0  0
    1.1931   -2.1620   -1.8837 O   0  0  0  0  0
    1.3947   -2.8903    0.5774 N   0  0  0  0  0
    0.7042   -3.3925    1.6634 C   0  0  0  0  0
    1.1465   -3.6041    2.7842 O   0  0  0  0  0
   -0.7243   -3.6421    1.3362 C   0  0  0  0  0
   -1.5556   -4.1426    2.2611 C   0  0  0  0  0
   -2.9338   -4.3199    1.9592 C   0  0  0  0  0
   -4.0907   -4.3969    1.6596 C   0  0  0  0  0
   -5.4588   -4.3938    1.2512 C   0  0  0  0  0
   -6.2480   -5.5383    1.3900 C   0  0  0  0  0
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   -8.1289   -4.3657    0.4190 C   0  0  0  0  0
   -7.3435   -3.2215    0.2775 C   0  0  0  0  0
   -6.0109   -3.2370    0.6932 C   0  0  0  0  0
    6.3928   -1.0779    0.4974 H   0  0  0  0  0
    4.9214   -0.3502    1.1405 H   0  0  0  0  0
    5.5908   -2.3494    2.4704 H   0  0  0  0  0
    5.5207   -3.3474    1.0209 H   0  0  0  0  0
    3.2458   -2.0035    2.5171 H   0  0  0  0  0
    3.4795   -3.7137    2.1105 H   0  0  0  0  0
    5.2266   -2.1209   -1.3254 H   0  0  0  0  0
    4.6657   -0.4503   -1.2285 H   0  0  0  0  0
    0.8974   -1.9612   -2.7995 H   0  0  0  0  0
    0.8663   -2.7540   -0.2843 H   0  0  0  0  0
   -1.0802   -3.3893    0.3444 H   0  0  0  0  0
   -1.2082   -4.3906    3.2602 H   0  0  0  0  0
   -5.8319   -6.4459    1.8226 H   0  0  0  0  0
   -8.1962   -6.4131    1.0858 H   0  0  0  0  0
   -9.1665   -4.3549    0.0963 H   0  0  0  0  0
   -7.7685   -2.3186   -0.1557 H   0  0  0  0  0
   -5.4060   -2.3408    0.5792 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
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 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3299113

>  <PubChem CID>
90645405

>  <Formula>
C18H17NO3

>  <Molecular Weight>
295.338000

>  <IUPAC Name>
2-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]cyclohexene-1-carboxylic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)C=CC#CC2=CC=CC=C2

>  <Isomeric SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)/C=C/C#CC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C18H17NO3/c20-17(13-7-4-10-14-8-2-1-3-9-14)19-16-12-6-5-11-15(16)18(21)22/h1-3,7-9,13H,5-6,11-12H2,(H,19,20)(H,21,22)/b13-7+

>  <InChI Key>
OSXLZFYQTTVPCW-NTUHNPAUSA-N

