
 CHEMBL2392153

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.6486   -0.1431   -0.0269 C   0  0  0  0  0
    3.0626   -0.2498   -0.5182 C   0  0  0  0  0
    3.6659    0.8146   -1.1988 C   0  0  0  0  0
    4.9801    0.7090   -1.6557 C   0  0  0  0  0
    5.6975   -0.4695   -1.4520 C   0  0  0  0  0
    5.0997   -1.5538   -0.7985 C   0  0  0  0  0
    3.7858   -1.4361   -0.3218 C   0  0  0  0  0
    5.9031   -2.7980   -0.6137 C   0  0  0  0  0
    7.1199   -2.6969   -0.5109 O   0  0  0  0  0
    5.1761   -3.9734   -0.6199 N   0  0  0  0  0
    5.6622   -5.2926   -0.4607 C   0  0  0  0  0
    6.9980   -5.6007   -0.1874 C   0  0  0  0  0
    7.4109   -6.9317   -0.0544 C   0  0  0  0  0
    6.4927   -7.9697   -0.1950 C   0  0  0  0  0
    5.1562   -7.6695   -0.4605 C   0  0  0  0  0
    4.7378   -6.3447   -0.5852 C   0  0  0  0  0
    3.4236   -6.0111   -0.8280 O   0  0  0  0  0
    2.4945   -7.0296   -0.9529 C   0  0  0  0  0
    2.7785   -8.3355   -0.8714 C   0  0  0  0  0
    4.1658   -8.7461   -0.6147 C   0  0  0  0  0
    4.4651   -9.9285   -0.5309 O   0  0  0  0  0
    1.0780   -6.6591   -1.1821 C   0  0  0  0  0
    0.1501   -7.4176   -1.3939 O   0  0  0  0  0
    0.8907   -5.3274   -1.1142 O   0  0  0  0  0
    1.2937    0.8924   -0.0522 H   0  0  0  0  0
    1.5776   -0.4899    1.0092 H   0  0  0  0  0
    0.9882   -0.7492   -0.6549 H   0  0  0  0  0
    3.1201    1.7405   -1.3685 H   0  0  0  0  0
    5.4470    1.5458   -2.1696 H   0  0  0  0  0
    6.7235   -0.5432   -1.8082 H   0  0  0  0  0
    3.3206   -2.2487    0.2306 H   0  0  0  0  0
    4.1874   -3.9146   -0.8371 H   0  0  0  0  0
    7.7491   -4.8248   -0.0697 H   0  0  0  0  0
    8.4551   -7.1527    0.1571 H   0  0  0  0  0
    6.8189   -9.0031   -0.0953 H   0  0  0  0  0
    2.0411   -9.1230   -0.9723 H   0  0  0  0  0
   -0.0716   -5.2201   -1.2656 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 31  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2392153

>  <PubChem CID>
71735032

>  <Formula>
C18H13NO5

>  <Molecular Weight>
323.304000

>  <IUPAC Name>
8-[(3-methylbenzoyl)amino]-4-oxochromene-2-carboxylic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC(=C1)C(=O)NC2=CC=CC3=C2OC(=CC3=O)C(=O)O

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C(=O)NC2=CC=CC3=C2OC(=CC3=O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H13NO5/c1-10-4-2-5-11(8-10)17(21)19-13-7-3-6-12-14(20)9-15(18(22)23)24-16(12)13/h2-9H,1H3,(H,19,21)(H,22,23)

>  <InChI Key>
WHAKPQXYCNZHOL-UHFFFAOYSA-N

