
 CHEMBL1682821

 32 34  0  0  0  0  0  0  0  0999 V2000
   -2.8969    1.0823   -0.2858 C   0  0  0  0  0
   -2.8237   -0.3126    0.2994 C   0  0  0  0  0
   -1.7592   -1.0674   -0.2873 O   0  0  0  0  0
   -0.5419   -0.4578   -0.1284 C   0  0  0  0  0
   -0.3894    0.9228    0.0318 C   0  0  0  0  0
   -1.5915    1.7810   -0.0222 C   0  0  0  0  0
   -1.5038    2.9996    0.0752 O   0  0  0  0  0
    0.8825    1.4862    0.1846 C   0  0  0  0  0
    2.0076    0.6607    0.1654 C   0  0  0  0  0
    1.8451   -0.7154   -0.0027 C   0  0  0  0  0
    0.5805   -1.2805   -0.1726 C   0  0  0  0  0
    3.0078   -1.4923   -0.1059 O   0  0  0  0  0
    3.1168   -2.5617    0.7663 C   0  0  0  0  0
    2.3502   -2.8536    1.6717 O   0  0  0  0  0
    4.3566   -3.3291    0.4625 C   0  0  0  0  0
    5.1333   -3.0881   -0.6802 C   0  0  0  0  0
    6.2852   -3.8424   -0.9172 C   0  0  0  0  0
    6.6664   -4.8388   -0.0194 C   0  0  0  0  0
    5.8968   -5.0876    1.1162 C   0  0  0  0  0
    4.7437   -4.3376    1.3561 C   0  0  0  0  0
   -3.7088    1.6441    0.1854 H   0  0  0  0  0
   -3.0518    1.0523   -1.3693 H   0  0  0  0  0
   -3.7558   -0.8491    0.0925 H   0  0  0  0  0
   -2.6962   -0.2933    1.3901 H   0  0  0  0  0
    0.9977    2.5621    0.3003 H   0  0  0  0  0
    3.0004    1.0900    0.2695 H   0  0  0  0  0
    0.4643   -2.3494   -0.3236 H   0  0  0  0  0
    4.8560   -2.3224   -1.4003 H   0  0  0  0  0
    6.8851   -3.6538   -1.8046 H   0  0  0  0  0
    7.5640   -5.4240   -0.2058 H   0  0  0  0  0
    6.1931   -5.8665    1.8148 H   0  0  0  0  0
    4.1492   -4.5420    2.2449 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 17 18  2  0  0  0
 17 29  1  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 19 20  2  0  0  0
 19 31  1  0  0  0
 20 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1682821

>  <PubChem CID>
53322382

>  <Formula>
C16H12O4

>  <Molecular Weight>
268.268000

>  <IUPAC Name>
(4-oxo-2,3-dihydrochromen-7-yl) benzoate

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1COC2=C(C1=O)C=CC(=C2)OC(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
C1COC2=C(C1=O)C=CC(=C2)OC(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C16H12O4/c17-14-8-9-19-15-10-12(6-7-13(14)15)20-16(18)11-4-2-1-3-5-11/h1-7,10H,8-9H2

>  <InChI Key>
NBOAWMUWUXJPTE-UHFFFAOYSA-N

