122850
  -OEChem-04292400332D

 33 35  0     1  0  0  0  0  0999 V2000
    6.0682   -0.6154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343    0.8846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8003   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -2.7354    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 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  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 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 19 21  2  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>
122850

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAICCAAkIAAIiAFGCMgNNzaGNRqCeWCl4BULuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2-(4-hydroxyphenyl)-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
PADQINQHPQKXNL-LSDHHAIUSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
288.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
288.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)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  13  8
12  14  8
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  21  8
8  2  6
20  21  8
7  9  5
9  15  8
9  16  8

$$$$
