348130
  -OEChem-09302101202D

 35 37  0     1  0  0  0  0  0999 V2000
    6.3981   -0.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -2.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    2.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -2.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
348130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
377

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DJOJDHGQRNZXQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
286.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
286.28

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

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

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
18

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  17  8
13  16  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
6  9  3
8  11  8
8  12  8
9  14  8
9  15  8

$$$$
