
 CHEMBL3299014

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.1580    0.2084   -0.1622 C   0  0  0  0  0
    2.5510    0.1333    0.1275 O   0  0  0  0  0
    3.2725    1.2647   -0.1651 C   0  0  0  0  0
    4.5949    1.0925   -0.5917 C   0  0  0  0  0
    5.3774    2.2196   -0.8932 C   0  0  0  0  0
    4.8338    3.5272   -0.7692 C   0  0  0  0  0
    5.5123    4.7143   -1.1154 C   0  0  0  0  0
    4.9285    5.9603   -0.9004 C   0  0  0  0  0
    3.6559    6.0023   -0.3622 C   0  0  0  0  0
    2.9564    4.8807   -0.0695 N   0  0  0  0  0
    3.5228    3.6808   -0.2771 C   0  0  0  0  0
    2.7689    2.5548    0.0140 C   0  0  0  0  0
    3.0492    7.2797    0.0300 C   0  0  0  0  0
    1.8015    7.3510    0.5150 C   0  0  0  0  0
    1.3670    8.5857    1.2058 C   0  0  0  0  0
    1.3488    9.6733    0.6549 O   0  0  0  0  0
    1.1064    8.2867    2.5284 N   0  0  0  0  0
    0.7075    9.1167    3.5576 C   0  0  0  0  0
    0.7092    8.6744    4.8398 C   0  0  0  0  0
    0.3120    9.5597    6.0015 C   0  0  0  0  0
    0.1830   11.0394    5.6490 C   0  0  0  0  0
   -0.5290   11.2119    4.3185 C   0  0  0  0  0
    0.2465   10.5152    3.1994 C   0  0  0  0  0
    1.1163    7.3107    5.2879 C   0  0  0  0  0
    1.1332    6.9241    6.4438 O   0  0  0  0  0
    1.4798    6.4754    4.2956 O   0  0  0  0  0
    6.6394    2.0298   -1.4092 O   0  0  0  0  0
    7.6699    2.4219   -0.4984 C   0  0  0  0  0
    5.0179   -0.1986   -0.7924 O   0  0  0  0  0
    6.1931   -0.5387   -0.0656 C   0  0  0  0  0
    0.7569   -0.8097   -0.1415 H   0  0  0  0  0
    0.9748    0.6206   -1.1607 H   0  0  0  0  0
    0.6295    0.7861    0.6026 H   0  0  0  0  0
    6.5069    4.6773   -1.5499 H   0  0  0  0  0
    5.4762    6.8674   -1.1321 H   0  0  0  0  0
    1.7639    2.7097    0.3946 H   0  0  0  0  0
    3.6849    8.1601    0.0125 H   0  0  0  0  0
    1.1487    6.4891    0.5921 H   0  0  0  0  0
    1.3343    7.3333    2.8164 H   0  0  0  0  0
   -0.6473    9.1997    6.3948 H   0  0  0  0  0
    1.0449    9.4726    6.8135 H   0  0  0  0  0
   -0.3639   11.5601    6.4431 H   0  0  0  0  0
    1.1795   11.4958    5.5954 H   0  0  0  0  0
   -0.6411   12.2763    4.0846 H   0  0  0  0  0
   -1.5407   10.7911    4.3859 H   0  0  0  0  0
    1.1244   11.1198    2.9404 H   0  0  0  0  0
   -0.4091   10.4859    2.3211 H   0  0  0  0  0
    1.7153    5.6523    4.7773 H   0  0  0  0  0
    8.3803    1.5947   -0.4084 H   0  0  0  0  0
    7.3040    2.6729    0.5040 H   0  0  0  0  0
    8.2098    3.2757   -0.9179 H   0  0  0  0  0
    6.1073   -1.5844    0.2456 H   0  0  0  0  0
    6.3330    0.0672    0.8372 H   0  0  0  0  0
    7.0655   -0.4615   -0.7206 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 29 30  1  0  0  0
 30 52  1  0  0  0
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 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3299014

>  <PubChem CID>
90683379

>  <Formula>
C22H24N2O6

>  <Molecular Weight>
412.442000

>  <IUPAC Name>
2-[[(E)-3-(5,6,7-trimethoxyquinolin-2-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C(=C2C=CC(=NC2=C1)C=CC(=O)NC3=C(CCCC3)C(=O)O)OC)OC

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

>  <InChI Std. ID>
InChI=1S/C22H24N2O6/c1-28-18-12-17-14(20(29-2)21(18)30-3)10-8-13(23-17)9-11-19(25)24-16-7-5-4-6-15(16)22(26)27/h8-12H,4-7H2,1-3H3,(H,24,25)(H,26,27)/b11-9+

>  <InChI Key>
IPCBALBSIKQYFT-PKNBQFBNSA-N

