20230413
  -OEChem-05112411272D

 30 31  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
    7.8003   -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
    6.0682    0.2673    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
    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
    7.8003    0.2673    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   -1.2327    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
    6.9343    1.7673    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
    8.6663   -0.2327    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
    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
    8.1988    0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018    0.7423    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
    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
    4.3154   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563   -0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033   -0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763    0.3043    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  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20230413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
319

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJzKGMRqCeiClwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-diethyl-7-hydroxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-diethyl-7-hydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,4-diethyl-7-hydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
3,4-diethyl-7-hydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-diethyl-7-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-diethyl-7-hydroxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14O3/c1-3-9-10(4-2)13(15)16-12-7-8(14)5-6-11(9)12/h5-7,14H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PARWWKRYFAYELO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
218.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
218.25

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  9  8
11  15  8
13  16  8
15  16  8
4  5  8
4  6  8
5  10  8
6  11  8
6  9  8
9  13  8

$$$$