72281
  -OEChem-01141515372D

 36 38  0     1  0  0  0  0  0999 V2000
    7.1962    0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -2.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    0.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -1.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4779   -3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWOl4BULuQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME>
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AIONOLUJZLIMTK-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
302.079038

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O6

> <PUBCHEM_MOLECULAR_WEIGHT>
302.27876

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.079038

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
63

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
12  16  8
13  17  8
14  20  8
15  18  8
16  19  8
17  21  8
18  19  8
20  21  8
7  9  5
9  13  8
9  14  8

$$$$
