3593
  -OEChem-09302100082D

 36 38  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
    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
   10.3984   -1.7704    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
    2.5381   -0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.2296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9343    1.2296    0.0000 C   0  0  0  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
    5.2022    1.2296    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    0.2296    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    1.7643    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
    8.6663   -1.7704    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
    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
   11.2644   -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
    7.5449    1.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    1.8122    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
    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
    8.1294   -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
   11.5744   -1.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013   -0.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9544   -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  0  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>
3593

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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

> <PUBCHEM_IUPAC_INCHIKEY>
AIONOLUJZLIMTK-UHFFFAOYSA-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=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)C2CC(=O)C3=C(C=C(C=C3O2)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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  3
9  13  8
9  14  8

$$$$
