5715311
  -OEChem-04252420492D

 25 25  0     0  0  0  0  0  0999 V2000
    3.4920    0.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    0.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    6.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    2.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    2.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004    3.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    4.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    3.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680    6.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    6.6123    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 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5715311

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAAiAAGCMgMJyKGMRqCeiClwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-4-methyl-chromen-2-one;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-4-methyl-1-benzopyran-2-one;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-4-methylchromen-2-one;hydrate

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-4-methylchromen-2-one;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-5,7-bis(oxidanyl)chromen-2-one;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-4-methyl-coumarin;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8O4.H2O/c1-5-2-9(13)14-8-4-6(11)3-7(12)10(5)8;/h2-4,11-12H,1H3;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
AQTDJADBJOGPHB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
210.05282342

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
210.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)OC2=CC(=CC(=C12)O)O.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)OC2=CC(=CC(=C12)O)O.O

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.05282342

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  15  8
1  8  8
10  13  8
11  15  8
12  13  8
6  7  8
6  8  8
6  9  8
7  11  8
8  10  8
9  12  8

$$$$