54719503
  -OEChem-05201316422D

 22 23  0     0  0  0  0  0  0999 V2000
    3.7320    1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54719503

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
295

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJyKGMRqCeiClwBUIuQeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,7-dihydroxy-3-methyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4,7-dihydroxy-3-methyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME>
4,7-dihydroxy-3-methylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-4,7-bis(oxidanyl)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,7-dihydroxy-3-methyl-coumarin

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

> <PUBCHEM_IUPAC_INCHIKEY>
JXLKPNKZNAMGOU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
192.042259

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
192.16812

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(C=C(C=C2)O)OC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(C=C(C=C2)O)OC1=O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.042259

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  6  8
10  12  8
12  13  8
5  6  8
5  7  8
5  9  8
6  10  8
7  8  8
8  11  8
9  13  8

$$$$