5317435
  -OEChem-05302104272D

 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
    7.8003    1.9050    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
    8.6663   -2.5950    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
   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  1  0  0  0  0  0  0  0  0  0
    6.9343    1.4050    0.0000 C   0  0  2  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
    6.0682    1.9050    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
    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
    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
    4.3083   -0.1297    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
    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
    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
    6.9343    2.0250    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
    4.3154   -0.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.5250    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
    9.2033   -2.9050    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
   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
  8  2  1  6  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  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  1  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  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 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317435

> <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>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNNzaGNRqCeWGl4BULuYfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FNUPUYFWZXZMIE-LSDHHAIUSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
288.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
288.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)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>
2

> <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>
11  12  8
11  15  8
12  16  8
13  17  8
14  20  8
15  19  8
16  18  8
17  21  8
18  19  8
8  2  6
20  21  8
7  9  5
9  13  8
9  14  8

$$$$
