
 CHEMBL3299116

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.0884   -0.4089   -4.8699 C   0  0  0  0  0
    4.0632    1.0078   -4.9884 O   0  0  0  0  0
    4.3516    1.7336   -3.8613 C   0  0  0  0  0
    4.1017    1.3771   -2.5258 C   0  0  0  0  0
    4.4388    2.2878   -1.5103 C   0  0  0  0  0
    5.0005    3.5436   -1.7992 C   0  0  0  0  0
    5.2534    3.8749   -3.1303 C   0  0  0  0  0
    4.9172    2.9824   -4.1493 C   0  0  0  0  0
    5.3177    4.4385   -0.6767 C   0  0  0  0  0
    5.3087    5.7808   -0.7334 C   0  0  0  0  0
    5.5681    6.5648    0.5074 C   0  0  0  0  0
    5.6728    6.0121    1.5950 O   0  0  0  0  0
    5.6533    7.9219    0.2604 N   0  0  0  0  0
    5.8428    8.9535    1.1713 C   0  0  0  0  0
    5.8929   10.2463    0.7650 C   0  0  0  0  0
    6.0535   11.3920    1.7410 C   0  0  0  0  0
    5.7080   11.0230    3.1806 C   0  0  0  0  0
    6.3968    9.7280    3.5667 C   0  0  0  0  0
    5.9828    8.5842    2.6399 C   0  0  0  0  0
    5.7920   10.7207   -0.6426 C   0  0  0  0  0
    5.9728   11.8651   -1.0199 O   0  0  0  0  0
    5.4452    9.7707   -1.5356 O   0  0  0  0  0
    3.5054    0.1679   -2.2831 O   0  0  0  0  0
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    5.5387    8.2266   -0.7050 H   0  0  0  0  0
    7.0932   11.7438    1.6950 H   0  0  0  0  0
    5.4157   12.2359    1.4536 H   0  0  0  0  0
    6.0170   11.8302    3.8547 H   0  0  0  0  0
    4.6211   10.9134    3.2875 H   0  0  0  0  0
    6.1574    9.4665    4.6039 H   0  0  0  0  0
    7.4839    9.8635    3.5181 H   0  0  0  0  0
    5.0201    8.1874    2.9869 H   0  0  0  0  0
    6.7353    7.7976    2.7638 H   0  0  0  0  0
    5.3945   10.2865   -2.3718 H   0  0  0  0  0
    4.2559   -0.2775   -0.3889 H   0  0  0  0  0
    2.8712   -1.2284   -0.9356 H   0  0  0  0  0
    2.5969    0.4419   -0.4287 H   0  0  0  0  0
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  1 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3299116

>  <PubChem CID>
90683437

>  <Formula>
C18H21NO5

>  <Molecular Weight>
331.368000

>  <IUPAC Name>
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C=CC(=O)NC2=C(CCCC2)C(=O)O)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)/C=C/C(=O)NC2=C(CCCC2)C(=O)O)OC

>  <InChI Std. ID>
InChI=1S/C18H21NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h7-11H,3-6H2,1-2H3,(H,19,20)(H,21,22)/b10-8+

>  <InChI Key>
LCYWTOWPYROROM-CSKARUKUSA-N

