69229505
  -OEChem-04262407412D

 33 34  0     0  0  0  0  0  0999 V2000
    2.5369   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -3.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -2.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69229505

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCIgMJyKGMRqCeiClwBUIuAeA4PQOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(2,4-dihydroxy-5-methyl-phenyl)phenyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [4-(2,4-dihydroxy-5-methylphenyl)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(2,4-dihydroxy-5-methylphenyl)phenyl] acetate

> <PUBCHEM_IUPAC_NAME>
[4-(2,4-dihydroxy-5-methylphenyl)phenyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[5-methyl-2,4-bis(oxidanyl)phenyl]phenyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [4-(2,4-dihydroxy-5-methyl-phenyl)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O4/c1-9-7-13(15(18)8-14(9)17)11-3-5-12(6-4-11)19-10(2)16/h3-8,17-18H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QZRVXYCPWVHUTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
258.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
258.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1O)O)C2=CC=C(C=C2)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1O)O)C2=CC=C(C=C2)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  15  8
13  16  8
15  17  8
16  17  8
5  7  8
5  9  8
6  12  8
6  13  8
7  8  8
8  10  8
9  11  8

$$$$