
 CHEMBL2392181

 44 46  0  0  0  0  0  0  0  0999 V2000
    5.8778   -1.2394    1.2884 C   0  0  0  0  0
    4.5684   -0.6239    1.7652 C   0  0  0  0  0
    4.6201    0.9023    1.7674 C   0  0  0  0  0
    4.8090    1.3546    0.4245 O   0  0  0  0  0
    5.3986    2.5806    0.2977 C   0  0  0  0  0
    5.2542    3.6321    1.2017 C   0  0  0  0  0
    5.9311    4.8362    0.9835 C   0  0  0  0  0
    6.7514    4.9975   -0.1416 C   0  0  0  0  0
    6.8422    3.9595   -1.0777 C   0  0  0  0  0
    6.1662    2.7577   -0.8538 C   0  0  0  0  0
    7.4815    6.2918   -0.3057 C   0  0  0  0  0
    7.0120    7.2968    0.2148 O   0  0  0  0  0
    8.6585    6.2180   -1.0257 N   0  0  0  0  0
    9.5263    7.2757   -1.3827 C   0  0  0  0  0
    9.3437    8.6022   -0.9837 C   0  0  0  0  0
   10.2366    9.5991   -1.3944 C   0  0  0  0  0
   11.3157    9.2812   -2.2163 C   0  0  0  0  0
   11.5046    7.9580   -2.6174 C   0  0  0  0  0
   10.6257    6.9599   -2.2005 C   0  0  0  0  0
   10.7805    5.6444   -2.5757 O   0  0  0  0  0
   11.8360    5.3037   -3.4059 C   0  0  0  0  0
   12.7353    6.1781   -3.8764 C   0  0  0  0  0
   12.6189    7.5948   -3.5011 C   0  0  0  0  0
   13.4220    8.4198   -3.9171 O   0  0  0  0  0
   11.9244    3.8660   -3.7633 C   0  0  0  0  0
   11.1464    3.0082   -3.3842 O   0  0  0  0  0
   12.9589    3.5592   -4.5654 O   0  0  0  0  0
    5.8251   -2.3311    1.3435 H   0  0  0  0  0
    6.7159   -0.9076    1.9097 H   0  0  0  0  0
    6.0917   -0.9654    0.2503 H   0  0  0  0  0
    4.3477   -0.9810    2.7770 H   0  0  0  0  0
    3.7628   -0.9655    1.1052 H   0  0  0  0  0
    5.4370    1.2289    2.4238 H   0  0  0  0  0
    3.6712    1.2988    2.1460 H   0  0  0  0  0
    4.6166    3.5430    2.0756 H   0  0  0  0  0
    5.8193    5.6495    1.6985 H   0  0  0  0  0
    7.4133    4.0629   -1.9957 H   0  0  0  0  0
    6.2463    1.9484   -1.5760 H   0  0  0  0  0
    8.9667    5.3042   -1.3386 H   0  0  0  0  0
    8.5150    8.8959   -0.3454 H   0  0  0  0  0
   10.0806   10.6264   -1.0724 H   0  0  0  0  0
   12.0011   10.0611   -2.5416 H   0  0  0  0  0
   13.5587    5.9155   -4.5290 H   0  0  0  0  0
   12.8762    2.5917   -4.7032 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 38  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392181

>  <PubChem CID>
71733938

>  <Formula>
C20H17NO6

>  <Molecular Weight>
367.357000

>  <IUPAC Name>
4-oxo-8-[(4-propoxybenzoyl)amino]chromene-2-carboxylic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCOC1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2OC(=CC3=O)C(=O)O

>  <Isomeric SMILES>
CCCOC1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2OC(=CC3=O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H17NO6/c1-2-10-26-13-8-6-12(7-9-13)19(23)21-15-5-3-4-14-16(22)11-17(20(24)25)27-18(14)15/h3-9,11H,2,10H2,1H3,(H,21,23)(H,24,25)

>  <InChI Key>
LYGXQSMAAKFUQK-UHFFFAOYSA-N

