20230367
  -OEChem-05132416212D

 27 28  0     0  0  0  0  0  0999 V2000
    4.6660   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    2.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -0.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    0.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  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 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20230367

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJyKGMRqCeiClwBUIuQeA4KwOAAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethyl-5-hydroxy-3-methyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethyl-5-hydroxy-3-methyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethyl-5-hydroxy-3-methylchromen-2-one

> <PUBCHEM_IUPAC_NAME>
4-ethyl-5-hydroxy-3-methylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethyl-3-methyl-5-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethyl-5-hydroxy-3-methyl-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12O3/c1-3-8-7(2)12(14)15-10-6-4-5-9(13)11(8)10/h4-6,13H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YCMMRITUQUJDOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
204.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
204.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C(=O)OC2=CC=CC(=C21)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C(=O)OC2=CC=CC(=C21)O)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.078644241

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  8  8
13  15  8
14  15  8
4  5  8
4  7  8
5  8  8
5  9  8
7  10  8
8  13  8
9  14  8

$$$$