10680
  -OEChem-05302104162D

 27 29  0     0  0  0  0  0  0999 V2000
    4.6660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10680

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAAAAAADASAmAAwBoAABACIAqBSAAACCAAkIAAIiAEGCMgMJjaENRqCOWCk4BEIqYeIyKCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylchromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenylchromen-4-one

> <PUBCHEM_IUPAC_NAME>
2-phenylchromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylchromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
flavone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H

> <PUBCHEM_IUPAC_INCHIKEY>
VHBFFQKBGNRLFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
222.068079557

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
222.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.068079557

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  4  8
1  5  8
10  14  8
11  15  8
12  16  8
13  14  8
15  17  8
16  17  8
3  5  8
3  7  8
3  9  8
4  8  8
5  10  8
6  11  8
6  12  8
7  8  8
9  13  8

$$$$
