443639
  -OEChem-05302104232D

 34 36  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
    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    0.8846    0.0000 C   0  0  1  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
    6.0682    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
    7.8003   -0.6154    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    1.5046    0.0000 H   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
    6.4668    1.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    1.8596    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
    7.8003    2.0046    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
    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 10  1  0  0  0  0
  6  2  1  1  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  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 11  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 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  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  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443639

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
328

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNyKGMRqCeCClwBULuAfA4OwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-2-(4-hydroxyphenyl)-3,4-dihydro-2<I>H</I>-chromene-3,5,7-triol

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RSYUFYQTACJFML-UKRRQHHQSA-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=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)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  13  8
11  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
6  2  5
7  11  5
9  10  8
9  12  8

$$$$
