384024
  -OEChem-05221304272D

 33 35  0     0  0  0  0  0  0999 V2000
    7.1962    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0543    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 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
384024

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAAAAAADASAmAAyDoAABACIAiDSCAACCAAgIAAIiAEGCMgMJjKENRqCOiCkwBEIqYeIyKCOIAAAAAAIAABAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(2-oxochromen-3-yl)phenyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [4-(2-oxo-1-benzopyran-3-yl)phenyl] ester

> <PUBCHEM_IUPAC_NAME>
[4-(2-oxochromen-3-yl)phenyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(2-oxidanylidenechromen-3-yl)phenyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [4-(2-ketochromen-3-yl)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12O4/c1-11(18)20-14-8-6-12(7-9-14)15-10-13-4-2-3-5-16(13)21-17(15)19/h2-10H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HLOFWCHOMFXXRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
280.073559

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
280.27478

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC=C(C=C1)C2=CC3=CC=CC=C3OC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC=C(C=C1)C2=CC3=CC=CC=C3OC2=O

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.073559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
12  16  8
13  18  8
14  19  8
15  17  8
16  17  8
18  19  8
5  10  8
5  8  8
6  13  8
6  8  8
6  9  8
7  11  8
7  12  8
9  14  8

$$$$