71541124
  -OEChem-05052419372D

 36 37  0     0  0  0  0  0  0999 V2000
    6.0682   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1988    1.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018    1.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882    2.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    2.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.8502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999   -2.0245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270   -2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -2.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9998    0.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7969    0.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5744    0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013    1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9544    1.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  2  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71541124

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJzKGMBqCeiClwBUIuQfD4OwOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(7-hydroxy-4,8-dimethyl-2-oxo-chromen-3-yl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(7-hydroxy-4,8-dimethyl-2-oxo-1-benzopyran-3-yl)acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(4,8-dimethyl-7-oxidanyl-2-oxidanylidene-chromen-3-yl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(7-hydroxy-2-keto-4,8-dimethyl-chromen-3-yl)acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O5/c1-4-19-13(17)7-11-8(2)10-5-6-12(16)9(3)14(10)20-15(11)18/h5-6,16H,4,7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RMVABQWOTFZIFM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
276.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
276.28

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

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

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  13  8
1  9  8
10  15  8
12  16  8
15  16  8
6  12  8
6  7  8
6  9  8
7  8  8
8  13  8
9  10  8

$$$$