442397
  -OEChem-05042401522D

 34 36  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    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343    0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.5950    0.0000 C   0  0  0  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
    5.2022    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.4050    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   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    2.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  6  2  1  6  0  0  0
  2 29  1  0  0  0  0
  3 17  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 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  1  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442397

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
336

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNyKGMRqCeCGlwBULuAfA4PwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O5/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9/h1-4,6-7,13,15-19H,5H2/t13-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VFZYLYJWCROVLO-DZGCQCFKSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
274.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
274.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)O)O)O

> <PUBCHEM_CACTVS_TPSA>
90.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
10  14  8
10  15  8
11  13  8
12  16  8
13  17  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
6  2  6
7  10  5
9  11  8
9  12  8

$$$$