69287670
  -OEChem-04262422192D

 44 45  0     0  0  0  0  0  0999 V2000
    3.7320   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  2  0  0  0  0
 11 31  1  0  0  0  0
 12 17  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69287670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADgSAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCIgMJiKGMRqCeiCkwBEIuAeAwPAPoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[1-(4-hydroxy-3-methyl-phenyl)-1-methyl-ethyl]-2-methyl-phenyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] acetate

> <PUBCHEM_IUPAC_NAME>
[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-methyl-4-[2-(3-methyl-4-oxidanyl-phenyl)propan-2-yl]phenyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [4-[1-(4-hydroxy-3-methyl-phenyl)-1-methyl-ethyl]-2-methyl-phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22O3/c1-12-10-15(6-8-17(12)21)19(4,5)16-7-9-18(13(2)11-16)22-14(3)20/h6-11,21H,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
DWHDRVVCZWXAAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
298.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
298.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)OC(=O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)OC(=O)C)C)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.15689456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  14  8
11  15  8
12  17  8
13  16  8
14  18  8
15  16  8
17  18  8
5  11  8
5  9  8
6  10  8
6  12  8
9  13  8

$$$$