5280378
  -OEChem-04262408402D

 32 34  0     0  0  0  0  0  0999 V2000
    6.0682   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9544    0.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013    0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5744    1.8043    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  8  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280378

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
395

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-3-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-3-(4-methoxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-3-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-3-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methoxyphenyl)-7-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-3-(4-methoxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HKQYGTCOTHHOMP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
268.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
268.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

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

$$$$