
 CHEMBL3299013

 43 45  0  0  0  0  0  0  0  0999 V2000
   -3.4682   -4.9062   -2.6167 C   0  0  0  0  0
   -3.0011   -3.5221   -2.2130 C   0  0  0  0  0
   -2.0238   -3.6034   -1.0412 C   0  0  0  0  0
   -0.9868   -4.7129   -1.1384 C   0  0  0  0  0
   -1.0918   -5.6805   -2.0822 C   0  0  0  0  0
   -2.2743   -5.7628   -3.0291 C   0  0  0  0  0
   -0.1171   -6.7820   -2.3085 C   0  0  0  0  0
   -0.2594   -7.6988   -3.0993 O   0  0  0  0  0
    1.0131   -6.6943   -1.5816 O   0  0  0  0  0
    0.0571   -4.7068   -0.2161 N   0  0  0  0  0
    0.2274   -3.8491    0.8535 C   0  0  0  0  0
   -0.4893   -2.8992    1.1363 O   0  0  0  0  0
    1.3713   -4.2180    1.7344 C   0  0  0  0  0
    1.5796   -3.4736    2.8316 C   0  0  0  0  0
    2.5390   -3.8270    3.8708 C   0  0  0  0  0
    3.8482   -3.6335    3.6004 N   0  0  0  0  0
    4.7344   -3.9174    4.5835 C   0  0  0  0  0
    4.3496   -4.4250    5.8422 C   0  0  0  0  0
    5.3181   -4.7108    6.8224 C   0  0  0  0  0
    6.6708   -4.4869    6.5659 C   0  0  0  0  0
    7.0625   -3.9742    5.3338 C   0  0  0  0  0
    6.0938   -3.6995    4.3711 C   0  0  0  0  0
    6.5110   -3.1817    3.1678 O   0  0  0  0  0
    2.9862   -4.6233    6.0773 C   0  0  0  0  0
    2.0671   -4.3128    5.0829 C   0  0  0  0  0
   -4.1809   -4.8380   -3.4464 H   0  0  0  0  0
   -3.9965   -5.3788   -1.7789 H   0  0  0  0  0
   -3.8576   -2.8970   -1.9360 H   0  0  0  0  0
   -2.5141   -3.0336   -3.0666 H   0  0  0  0  0
   -2.5992   -3.7458   -0.1173 H   0  0  0  0  0
   -1.5277   -2.6277   -0.9861 H   0  0  0  0  0
   -1.9382   -5.4554   -4.0278 H   0  0  0  0  0
   -2.6274   -6.7980   -3.1133 H   0  0  0  0  0
    1.5340   -7.4559   -1.9206 H   0  0  0  0  0
    0.7416   -5.4506   -0.3351 H   0  0  0  0  0
    1.9471   -5.1061    1.5185 H   0  0  0  0  0
    0.9736   -2.5971    3.0486 H   0  0  0  0  0
    5.0220   -5.1056    7.7921 H   0  0  0  0  0
    7.4151   -4.7068    7.3271 H   0  0  0  0  0
    8.1105   -3.7852    5.1210 H   0  0  0  0  0
    5.6781   -3.0351    2.6708 H   0  0  0  0  0
    2.6329   -5.0065    7.0309 H   0  0  0  0  0
    1.0039   -4.4472    5.2559 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  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 32  1  0  0  0
  6 33  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 37  1  0  0  0
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 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 24  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3299013

>  <PubChem CID>
90683378

>  <Formula>
C19H18N2O4

>  <Molecular Weight>
338.363000

>  <IUPAC Name>
2-[[(E)-3-(8-hydroxyquinolin-2-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)C=CC2=NC3=C(C=CC=C3O)C=C2

>  <Isomeric SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)/C=C/C2=NC3=C(C=CC=C3O)C=C2

>  <InChI Std. ID>
InChI=1S/C19H18N2O4/c22-16-7-3-4-12-8-9-13(20-18(12)16)10-11-17(23)21-15-6-2-1-5-14(15)19(24)25/h3-4,7-11,22H,1-2,5-6H2,(H,21,23)(H,24,25)/b11-10+

>  <InChI Key>
BREJIBGDIIBAST-ZHACJKMWSA-N

