54679752
  -OEChem-05102409492D

 31 33  0     0  0  0  0  0  0999 V2000
    6.0682   -2.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -2.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    1.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    1.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  2  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJzKGNRqCeiClwBUIuQfK6KyOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2,4-dihydroxyphenyl)-4,7-dihydroxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,4-dihydroxyphenyl)-4,7-dihydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,4-dihydroxyphenyl)-4,7-dihydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
3-(2,4-dihydroxyphenyl)-4,7-dihydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2,4-bis(oxidanyl)phenyl]-4,7-bis(oxidanyl)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,4-dihydroxyphenyl)-4,7-dihydroxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O6/c16-7-1-3-9(11(18)5-7)13-14(19)10-4-2-8(17)6-12(10)21-15(13)20/h1-6,16-19H

> <PUBCHEM_IUPAC_INCHIKEY>
OZOZCKVLUMXFGS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
286.04773803

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O6

> <PUBCHEM_MOLECULAR_WEIGHT>
286.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1O)O)C2=C(C3=C(C=C(C=C3)O)OC2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1O)O)C2=C(C3=C(C=C(C=C3)O)OC2=O)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.04773803

> <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  11  8
1  12  8
10  14  8
10  16  8
11  15  8
13  17  8
14  19  8
15  18  8
16  20  8
17  18  8
19  21  8
20  21  8
7  12  8
7  9  8
8  11  8
8  13  8
8  9  8

$$$$