
 CHEMBL3299114

 40 42  0  0  0  0  0  0  0  0999 V2000
   -3.4422   -1.5405   -1.6561 C   0  0  0  0  0
   -2.1237   -1.0463   -2.2246 C   0  0  0  0  0
   -0.9449   -1.6779   -1.4817 C   0  0  0  0  0
   -1.0960   -3.1663   -1.2253 C   0  0  0  0  0
   -2.2837   -3.7942   -1.4061 C   0  0  0  0  0
   -3.5459   -3.0586   -1.7914 C   0  0  0  0  0
   -2.4037   -5.2620   -1.1987 C   0  0  0  0  0
   -1.5312   -6.0042   -0.7786 O   0  0  0  0  0
   -3.6055   -5.7429   -1.5554 O   0  0  0  0  0
    0.0236   -3.8717   -0.8065 N   0  0  0  0  0
    1.2487   -3.3770   -0.4083 C   0  0  0  0  0
    1.5905   -2.2044   -0.3362 O   0  0  0  0  0
    2.1499   -4.4788    0.0153 C   0  0  0  0  0
    2.9499   -4.3029    1.0765 C   0  0  0  0  0
    3.8112   -5.3631    1.6116 C   0  0  0  0  0
    3.8887   -5.5286    3.0022 C   0  0  0  0  0
    4.7077   -6.5237    3.4942 C   0  0  0  0  0
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   -3.5408   -6.7048   -1.3817 H   0  0  0  0  0
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    2.0922   -5.4120   -0.5311 H   0  0  0  0  0
    2.9400   -3.3615    1.6230 H   0  0  0  0  0
    3.3173   -4.9070    3.6836 H   0  0  0  0  0
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    4.5547   -6.0558   -0.3125 H   0  0  0  0  0
    5.3903   -8.8011    5.1817 H   0  0  0  0  0
    6.7414   -7.6422    5.2520 H   0  0  0  0  0
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  1  6  1  0  0  0
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  1 25  1  0  0  0
  2  3  1  0  0  0
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  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  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 30  1  0  0  0
  6 31  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 32  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3299114

>  <PubChem CID>
90645410

>  <Formula>
C17H17NO5

>  <Molecular Weight>
315.325000

>  <IUPAC Name>
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)C=CC2=CC3=C(C=C2)OCO3

>  <Isomeric SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)/C=C/C2=CC3=C(C=C2)OCO3

>  <InChI Std. ID>
InChI=1S/C17H17NO5/c19-16(18-13-4-2-1-3-12(13)17(20)21)8-6-11-5-7-14-15(9-11)23-10-22-14/h5-9H,1-4,10H2,(H,18,19)(H,20,21)/b8-6+

>  <InChI Key>
NIINWNKEWRQTAV-SOFGYWHQSA-N

