
 CHEMBL3297873

 44 46  0  0  0  0  0  0  0  0999 V2000
   -1.2472    2.0919   -1.3307 C   0  0  0  0  0
   -0.8051    1.1142   -2.4024 C   0  0  0  0  0
   -0.1738   -0.1276   -1.7734 C   0  0  0  0  0
   -0.8955   -0.6637   -0.5486 C   0  0  0  0  0
   -1.8849    0.0464    0.0494 C   0  0  0  0  0
   -2.2761    1.4341   -0.4165 C   0  0  0  0  0
   -2.6980   -0.3975    1.2138 C   0  0  0  0  0
   -3.6524    0.2067    1.6776 O   0  0  0  0  0
   -2.3137   -1.5633    1.7643 O   0  0  0  0  0
   -0.5097   -1.9067   -0.0680 N   0  0  0  0  0
    0.5277   -2.7152   -0.5053 C   0  0  0  0  0
    1.3224   -2.4547   -1.4046 O   0  0  0  0  0
    0.6469   -4.0130    0.2711 C   0  0  0  0  0
    1.7841   -3.9426    1.2890 C   0  0  0  0  0
    1.5463   -2.9368    2.3900 C   0  0  0  0  0
    2.4204   -1.8569    2.5638 C   0  0  0  0  0
    2.1817   -0.8892    3.5567 C   0  0  0  0  0
    1.0498   -0.9914    4.3910 C   0  0  0  0  0
    0.2084   -2.0805    4.2217 C   0  0  0  0  0
    0.4482   -3.0525    3.2455 C   0  0  0  0  0
    0.7646   -0.0793    5.3368 N   0  0  0  0  0
    1.6124    0.9624    5.4854 C   0  0  0  0  0
    2.7555    1.1416    4.7296 C   0  0  0  0  0
    3.0423    0.1998    3.7493 C   0  0  0  0  0
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   -2.4262    2.0972    0.4445 H   0  0  0  0  0
   -2.9277   -1.6382    2.5277 H   0  0  0  0  0
   -1.0105   -2.2152    0.7657 H   0  0  0  0  0
    0.8502   -4.8093   -0.4552 H   0  0  0  0  0
   -0.3076   -4.2673    0.7448 H   0  0  0  0  0
    2.7231   -3.7113    0.7697 H   0  0  0  0  0
    1.9247   -4.9286    1.7490 H   0  0  0  0  0
    3.2887   -1.7568    1.9142 H   0  0  0  0  0
   -0.6594   -2.1739    4.8695 H   0  0  0  0  0
   -0.2400   -3.8896    3.1566 H   0  0  0  0  0
    1.3365    1.6735    6.2589 H   0  0  0  0  0
    3.4047    1.9932    4.8974 H   0  0  0  0  0
    3.9343    0.3174    3.1393 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  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 31  1  0  0  0
  6 32  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
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 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
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 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3297873

>  <PubChem CID>
90682801

>  <Formula>
C19H20N2O3

>  <Molecular Weight>
324.380000

>  <IUPAC Name>
2-(3-quinolin-6-ylpropanoylamino)cyclohexene-1-carboxylic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)CCC2=CC3=C(C=C2)N=CC=C3

>  <Isomeric SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)CCC2=CC3=C(C=C2)N=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H20N2O3/c22-18(21-17-6-2-1-5-15(17)19(23)24)10-8-13-7-9-16-14(12-13)4-3-11-20-16/h3-4,7,9,11-12H,1-2,5-6,8,10H2,(H,21,22)(H,23,24)

>  <InChI Key>
KHTVMFJCMFWFBJ-UHFFFAOYSA-N

