229015
  -OEChem-09302100082D

 28 30  0     0  0  0  0  0  0999 V2000
    4.6660   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.9050    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 16  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
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
229015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
361

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJjaGNRqCeWCk4BEIuYfIyLCOAAABAAAIAAAAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-hydroxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
2-(3-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-hydroxyphenyl)chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
ISZWRZGKEWQACU-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(=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC(=CC=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>
3

> <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

$$$$
