66595
 OpenBabel05082101102D

 27 28  0  0  0  0  0  0  0  0999 V2000
    7.2622   -1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -0.5337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  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  9  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66595

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
283

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADASgmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOiClwBUIqQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-ethoxy-4-methyl-chromen-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
7-ethoxy-4-methyl-1-benzopyran-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
7-ethoxy-4-methylchromen-2-one

>  <PUBCHEM_IUPAC_NAME>
7-ethoxy-4-methylchromen-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-ethoxy-4-methyl-chromen-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-ethoxy-4-methyl-coumarin

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

>  <PUBCHEM_IUPAC_INCHIKEY>
NKRISXMDKXBVRJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.6

>  <PUBCHEM_EXACT_MASS>
204.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC2=C(C=C1)C(=CC(=O)O2)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC2=C(C=C1)C(=CC(=O)O2)C

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.078644

>  <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  13  8
1  5  8
11  13  8
4  5  8
4  6  8
4  7  8
5  9  8
6  11  8
7  10  8
8  10  8
8  9  8

$$$$
