9064
  -OEChem-12091416272D

 35 37  0     1  0  0  0  0  0999 V2000
    6.8671    0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155   -2.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -0.2296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    0.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -1.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  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 12  1  1  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9064

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNyKGMRqCeCGlwBULuAfA4PwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PFTAWBLQPZVEMU-DZGCQCFKSA-N

> <PUBCHEM_XLOGP3>
0.4

> <PUBCHEM_EXACT_MASS>
290.079038

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14O6

> <PUBCHEM_MOLECULAR_WEIGHT>
290.26806

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.079038

> <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>
90

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
11  14  8
12  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  21  8
7  2  6
20  21  8
8  12  5

$$$$
