73635
  -OEChem-05032421422D

 36 38  0     1  0  0  0  0  0999 V2000
    6.0682   -0.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.3246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449    1.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    1.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    3.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903   -2.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103   -3.7123    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 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 21  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>
73635

> <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-(4-hydroxy-3-methoxy-phenyl)chroman-4-one

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FTODBIPDTXRIGS-ZDUSSCGKSA-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=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)[C@@H]2CC(=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>
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>
-1

> <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

$$$$