164762
  -OEChem-04262422492D

 35 37  0     1  0  0  0  0  0999 V2000
    6.0682   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682    1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2022    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -1.4400    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 27  1  0  0  0  0
  9  3  1  1  0  0  0
  3 30  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
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164762

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,4<I>R</I>)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2<I>H</I>-chromene-3,4,7-triol

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14+,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OFZBQQUVMQGHDJ-QLFBSQMISA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
290.07903816

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14O6

> <PUBCHEM_MOLECULAR_WEIGHT>
290.27

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

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

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.07903816

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
-1

> <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
9  3  5
8  12  5

$$$$