4692111
  -OEChem-01262223372D

 49 51  0     1  0  0  0  0  0999 V2000
    6.3981   -0.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    2.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    3.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    3.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    2.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -3.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -3.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482    1.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082    1.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.3379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042   -1.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842   -0.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 20  1  0  0  0  0
  6 26  1  0  0  0  0
  7 22  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4692111

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
485

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAAAAAADBSgmAIyBoAABACIAqBSAAACCAAkIAAAiAEGiMgNJzaENRqCOWKl4BUKqQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22O7/c1-22-12-8-15(23-2)19-13(21)10-14(27-16(19)9-12)11-6-17(24-3)20(26-5)18(7-11)25-4/h6-9,14H,10H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
VJQOZRFYJNWSFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
374.13655304

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22O7

> <PUBCHEM_MOLECULAR_WEIGHT>
374.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC)C(=C1)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C(=O)CC(O2)C3=CC(=C(C(=C3)OC)OC)OC)C(=C1)OC

> <PUBCHEM_CACTVS_TPSA>
72.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.13655304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  15  8
11  13  8
11  16  8
13  17  8
14  19  8
15  18  8
16  21  8
17  20  8
18  22  8
19  22  8
20  21  8
8  10  3

$$$$
