712318
  -OEChem-04282423542D

 34 36  0     1  0  0  0  0  0999 V2000
    6.0682   -0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.2296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343    1.2296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8003   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294   -3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -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 13  1  0  0  0  0
  9  2  1  1  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  1  0  0  0  0
  6 33  1  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
712318

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNNzaGNRqCeWGl4BULuQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O7/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/h1-5,14-19,21H/t14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CXQWRCVTCMQVQX-HUUCEWRRSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
304.05830272

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O7

> <PUBCHEM_MOLECULAR_WEIGHT>
304.25

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

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

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.05830272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

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

$$$$
