5488186
  -OEChem-04282423132D

 25 27  0     0  0  0  0  0  0999 V2000
    6.9343   -1.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    1.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    1.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523    1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776    0.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    2.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7226    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 10 16  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5488186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADASAmAAwDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzKGNRqCeyClwBUIuYfK7PzOoAABCAAYAABAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,8-dihydroxybenzo[c]chromen-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,8-dihydroxy-6-benzo[c][1]benzopyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,8-dihydroxybenzo[c]chromen-6-one

> <PUBCHEM_IUPAC_NAME>
3,8-dihydroxybenzo[c]chromen-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,8-bis(oxidanyl)benzo[c]chromen-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,8-dihydroxybenzo[c]chromen-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H

> <PUBCHEM_IUPAC_INCHIKEY>
RIUPLDUFZCXCHM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
228.04225873

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
228.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.04225873

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

$$$$
