54716827
  -OEChem-05102418402D

 25 26  0     0  0  0  0  0  0999 V2000
    7.2622   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    0.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -0.6887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.2042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54716827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCeiClwBUIuQeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-ethoxy-4-hydroxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-ethoxy-4-hydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-ethoxy-4-hydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-ethoxy-4-hydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-ethoxy-4-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-ethoxy-4-hydroxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O4/c1-2-14-7-3-4-8-9(12)6-11(13)15-10(8)5-7/h3-6,12H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BPWIJZQVCZRWTJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
206.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
206.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC2=C(C=C1)C(=CC(=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC2=C(C=C1)C(=CC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.05790880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  6  8
11  12  8
12  14  8
5  11  8
5  6  8
5  9  8
6  8  8
7  10  8
7  8  8
9  10  8

$$$$