
 CHEMBL3299015

 46 48  0  0  0  0  0  0  0  0999 V2000
    1.8612    0.7872   -2.5015 C   0  0  0  0  0
    2.7307    0.3603   -1.4590 O   0  0  0  0  0
    2.7558    1.2183   -0.3732 C   0  0  0  0  0
    1.8902    2.2599   -0.3607 N   0  0  0  0  0
    1.9513    3.1220    0.6651 C   0  0  0  0  0
    1.0717    4.1954    0.6995 C   0  0  0  0  0
    1.0987    5.1349    1.7336 C   0  0  0  0  0
    2.0270    5.0056    2.7600 C   0  0  0  0  0
    2.9173    3.9328    2.7534 C   0  0  0  0  0
    2.8826    2.9846    1.7145 C   0  0  0  0  0
    3.7524    1.8830    1.6834 C   0  0  0  0  0
    3.6852    0.9569    0.6388 C   0  0  0  0  0
    4.6104   -0.1879    0.6477 C   0  0  0  0  0
    4.2158   -1.4449    0.3880 C   0  0  0  0  0
    5.1970   -2.5659    0.3809 C   0  0  0  0  0
    6.3749   -2.3825    0.6579 O   0  0  0  0  0
    4.6062   -3.7614    0.0143 N   0  0  0  0  0
    5.1941   -5.0100   -0.1347 C   0  0  0  0  0
    4.4843   -6.0685   -0.6002 C   0  0  0  0  0
    5.1177   -7.4237   -0.8416 C   0  0  0  0  0
    6.6436   -7.4122   -0.8348 C   0  0  0  0  0
    7.1582   -6.5921    0.3329 C   0  0  0  0  0
    6.6589   -5.1501    0.2423 C   0  0  0  0  0
    3.0357   -6.0603   -0.9527 C   0  0  0  0  0
    2.4189   -6.9962   -1.4291 O   0  0  0  0  0
    2.3957   -4.9072   -0.6751 O   0  0  0  0  0
    2.0071    0.1136   -3.3514 H   0  0  0  0  0
    2.1005    1.8011   -2.8412 H   0  0  0  0  0
    0.8143    0.7114   -2.1894 H   0  0  0  0  0
    0.3453    4.3047   -0.1025 H   0  0  0  0  0
    0.3961    5.9644    1.7302 H   0  0  0  0  0
    2.0569    5.7367    3.5641 H   0  0  0  0  0
    3.6383    3.8398    3.5625 H   0  0  0  0  0
    4.4758    1.7432    2.4841 H   0  0  0  0  0
    5.6486    0.0297    0.8903 H   0  0  0  0  0
    3.1819   -1.6746    0.1614 H   0  0  0  0  0
    3.6133   -3.7337   -0.2153 H   0  0  0  0  0
    4.7592   -8.1139   -0.0671 H   0  0  0  0  0
    4.7948   -7.8299   -1.8082 H   0  0  0  0  0
    7.0207   -8.4392   -0.7720 H   0  0  0  0  0
    7.0175   -6.9910   -1.7765 H   0  0  0  0  0
    8.2538   -6.6032    0.3508 H   0  0  0  0  0
    6.8199   -7.0415    1.2754 H   0  0  0  0  0
    7.2629   -4.6127   -0.4999 H   0  0  0  0  0
    6.8435   -4.6934    1.2215 H   0  0  0  0  0
    1.4714   -5.1146   -0.9370 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
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  6 30  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
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  9 33  1  0  0  0
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 26 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3299015

>  <PubChem CID>
90683380

>  <Formula>
C20H20N2O4

>  <Molecular Weight>
352.390000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=NC2=CC=CC=C2C=C1C=CC(=O)NC3=C(CCCC3)C(=O)O

>  <Isomeric SMILES>
COC1=NC2=CC=CC=C2C=C1/C=C/C(=O)NC3=C(CCCC3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H20N2O4/c1-26-19-14(12-13-6-2-4-8-16(13)22-19)10-11-18(23)21-17-9-5-3-7-15(17)20(24)25/h2,4,6,8,10-12H,3,5,7,9H2,1H3,(H,21,23)(H,24,25)/b11-10+

>  <InChI Key>
OWHBVBAVTDDJLL-ZHACJKMWSA-N

