70696494
  -OEChem-04182404332D

 36 38  0     1  0  0  0  0  0999 V2000
    6.3981   -0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    2.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2641    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.3360    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 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  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  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 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 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>
70696494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAAiAEGCMgMJzaGNRqCeWCl4BUIuQfI7PzOIAABCAAIAABAAAIQABAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
YEYLMQKEGSQNGZ-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
302.07903816

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O6

> <PUBCHEM_MOLECULAR_WEIGHT>
302.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=CC(=C3)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=CC(=C3)O)O)O

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.07903816

> <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>
45

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$