158258
  -OEChem-10112121022D

 38 40  0     1  0  0  0  0  0999 V2000
    6.3981   -2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482    2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082    2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
158258

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADQSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYfK7PzOoAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-hydroxy-4-methoxy-phenyl)-7-methoxy-chroman-4-one

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-hydroxy-4-methoxy-phenyl)-7-methoxy-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16O5/c1-20-10-3-5-12(15(18)7-10)14-9-22-16-8-11(21-2)4-6-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DGASCIUHCLOTGU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
300.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
300.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)OC)O

> <PUBCHEM_CACTVS_TPSA>
65

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.09977361

> <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>
11

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  14  8
11  15  8
12  16  8
13  18  8
14  19  8
15  17  8
16  20  8
17  19  8
18  20  8
6  23  3
8  12  8
8  13  8

$$$$
