60196415
  -OEChem-05251318222D

 24 24  0     0  0  0  0  0  0999 V2000
    1.7320    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    3.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    6.3044    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
    1.7320    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    3.6547    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
    1.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    0.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    4.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    0.6200    0.0000 H   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
    2.3521    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    1.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    3.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    6.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632    6.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196415

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-4-methyl-chromen-2-one;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-4-methyl-1-benzopyran-2-one;hydrate

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-4-methylchromen-2-one;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-7-oxidanyl-chromen-2-one;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hymecromone;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8O3.H2O/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;/h2-5,11H,1H3;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
HRFJWEHVFMYQSS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
194.057909

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
194.184

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)OC2=C1C=CC(=C2)O.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)OC2=C1C=CC(=C2)O.O

> <PUBCHEM_CACTVS_TPSA>
47.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.057909

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  7  8
10  14  8
12  13  8
5  6  8
5  7  8
5  8  8
6  10  8
7  9  8
8  12  8
9  13  8

$$$$