442255
  -OEChem-06191321582D

 37 38  0     0  0  0  0  0  0999 V2000
    3.4030    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  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 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  1  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 17  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442255

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuQeI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,6-dihydroxy-4-methoxy-phenyl)-3-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-propanone

> <PUBCHEM_IUPAC_NAME>
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-hydroxyphenyl)-1-[4-methoxy-2,6-bis(oxidanyl)phenyl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,6-dihydroxy-4-methoxy-phenyl)-3-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UPXIBKPHJYQSGP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
288.099774

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
288.29524

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.099774

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
24

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$