1121645
  -OEChem-04252423382D

 36 38  0     0  0  0  0  0  0999 V2000
    5.4920   -3.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    2.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617    0.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712   -0.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568    0.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740    0.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244    1.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    1.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    3.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    3.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1121645

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAACBwAAAGgAAAAAADASgmAIyDoAABECIAqjSiAICCAAkIAAIiAFGCMgNJzKENR6COyClwBUKqYeI5vwOQAABCAAIAACAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-ethyl-7-methyl-2-oxo-chromen-5-yl) furan-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-furancarboxylic acid (4-ethyl-7-methyl-2-oxo-1-benzopyran-5-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-ethyl-7-methyl-2-oxochromen-5-yl) furan-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
(4-ethyl-7-methyl-2-oxochromen-5-yl) furan-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-ethyl-7-methyl-2-oxidanylidene-chromen-5-yl) furan-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
furan-2-carboxylic acid (4-ethyl-2-keto-7-methyl-chromen-5-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14O5/c1-3-11-9-15(18)21-13-7-10(2)8-14(16(11)13)22-17(19)12-5-4-6-20-12/h4-9H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NNRFLFDXJXSWIV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
298.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
298.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=O)OC2=C1C(=CC(=C2)C)OC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=O)OC2=C1C(=CC(=C2)C)OC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
65.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  16  8
1  8  8
11  12  8
11  13  8
14  16  8
19  20  8
20  21  8
21  22  8
4  19  8
4  22  8
6  7  8
6  8  8
6  9  8
7  14  8
8  12  8
9  13  8

$$$$