5428529
  -OEChem-05092414082D

 25 26  0     0  0  0  0  0  0999 V2000
    5.4920   -1.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406    2.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617    2.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568    1.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740    2.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244    2.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5428529

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
297

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAAiAAGCMgMJyKGMRqCeiClwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethyl-5,7-dihydroxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethyl-5,7-dihydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethyl-5,7-dihydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
4-ethyl-5,7-dihydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethyl-5,7-bis(oxidanyl)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethyl-5,7-dihydroxy-coumarin

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

> <PUBCHEM_IUPAC_INCHIKEY>
YSXZYOIJQXZLGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
206.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
206.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=O)OC2=CC(=CC(=C12)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=O)OC2=CC(=CC(=C12)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <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  15  8
1  8  8
10  15  8
11  14  8
13  14  8
5  6  8
5  8  8
5  9  8
6  10  8
8  11  8
9  13  8

$$$$