229016
  -OEChem-04292400312D

 28 30  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
    8.9962   -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
    9.5331   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  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  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
229016

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJjaGNRqCeWCk4BEIuYeI6KyOIAAAAAAIAABAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-hydroxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-hydroxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H

> <PUBCHEM_IUPAC_INCHIKEY>
SHGLJXBLXNNCTE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
238.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
238.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.062994177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  5  8
1  6  8
10  14  8
11  15  8
12  16  8
13  17  8
14  15  8
16  18  8
17  18  8
4  10  8
4  6  8
4  8  8
5  9  8
6  11  8
7  12  8
7  13  8
8  9  8

$$$$
