12309904
  -OEChem-04292400042D

 33 35  0     1  0  0  0  0  0999 V2000
    6.0682   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9343    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    2.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -1.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12309904

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWOl4BULuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-5,13,16-17,19-20H,6H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZPVNWCMRCGXRJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
288.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
288.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.06338810

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  12  8
10  16  8
12  14  8
13  19  8
14  17  8
15  20  8
16  18  8
17  18  8
19  21  8
20  21  8
7  9  3
9  13  8
9  15  8

$$$$
