440833
  -OEChem-05251303172D

 36 38  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
    6.8671   -2.7296    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  2  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
    6.3301   -2.0396    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
    5.1350   -2.3496    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
    4.2690   -0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0396    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  9  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
 10  3  1  6  0  0  0
  3 30  1  0  0  0  0
  4 14  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 20  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  1  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNyKGMRqCeCGlwBULuAfA4PwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SBZWTSHAFILOTE-SOUVJXGZSA-N

> <PUBCHEM_XLOGP3>
-0.8

> <PUBCHEM_EXACT_MASS>
306.073953

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14O7

> <PUBCHEM_MOLECULAR_WEIGHT>
306.26746

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.073953

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
11  12  8
11  14  8
12  15  8
13  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  19  8
8  2  6
20  22  8
21  22  8
10  3  6
9  13  5

$$$$