20230336
  -OEChem-04182421382D

 24 25  0     0  0  0  0  0  0999 V2000
    4.6660   -1.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    1.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    1.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -0.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    0.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    1.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20230336

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJyKGMRqCeiClwBUIuQeA4KwOAAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-3,4-dimethyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-3,4-dimethyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-3,4-dimethylchromen-2-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-3,4-dimethylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dimethyl-5-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-3,4-dimethyl-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O3/c1-6-7(2)11(13)14-9-5-3-4-8(12)10(6)9/h3-5,12H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OVZPCFZKCXEFJM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
190.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
190.19

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.062994177

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  7  8
11  14  8
13  14  8
4  5  8
4  7  8
4  8  8
5  6  8
6  10  8
7  11  8
8  13  8

$$$$