5498524
  -OEChem-06192423182D

 28 29  0     0  0  0  0  0  0999 V2000
    6.0682   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1988    1.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018    1.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882    2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 18  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  2  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5498524

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGiMgNJzKGMBqCeiOlwBULuQfD4LwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(7,8-dihydroxy-4-methyl-2-oxo-chromen-3-yl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(7,8-dihydroxy-4-methyl-2-oxo-1-benzopyran-3-yl)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-methyl-7,8-bis(oxidanyl)-2-oxidanylidene-chromen-3-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(7,8-dihydroxy-2-keto-4-methyl-chromen-3-yl)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10O6/c1-5-6-2-3-8(13)10(16)11(6)18-12(17)7(5)4-9(14)15/h2-3,13,16H,4H2,1H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
QCYGFCYJOHAJMS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
250.04773803

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10O6

> <PUBCHEM_MOLECULAR_WEIGHT>
250.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)OC2=C1C=CC(=C2O)O)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)OC2=C1C=CC(=C2O)O)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.04773803

> <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  10  8
1  13  8
10  15  8
12  17  8
15  16  8
16  17  8
7  8  8
7  9  8
8  10  8
8  12  8
9  13  8

$$$$
