5395891
  -OEChem-04232401312D

 24 25  0     0  0  0  0  0  0999 V2000
    6.0682   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562    1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443    1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243    2.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4489    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 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5395891

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethyl-7-hydroxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethyl-7-hydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethyl-7-hydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
4-ethyl-7-hydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethyl-7-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethyl-7-hydroxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O3/c1-2-7-5-11(13)14-10-6-8(12)3-4-9(7)10/h3-6,12H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UNRDBISCGQHNDA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
190.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
190.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=O)OC2=C1C=CC(=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=O)OC2=C1C=CC(=C2)O

> <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  14  8
1  7  8
10  13  8
12  13  8
4  5  8
4  8  8
5  7  8
5  9  8
7  10  8
8  14  8
9  12  8

$$$$