69194931
  -OEChem-05062403412D

 41 42  0     0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 38  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 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 21  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69194931

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
333

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCIgMJyKGMRqCeiClwBUIuAeA4PwO4AABCAAYAADAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(4-ethylphenyl)methyl]-3-hydroxy-5-methyl-phenyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [4-[(4-ethylphenyl)methyl]-3-hydroxy-5-methylphenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[(4-ethylphenyl)methyl]-3-hydroxy-5-methylphenyl] acetate

> <PUBCHEM_IUPAC_NAME>
[4-[(4-ethylphenyl)methyl]-3-hydroxy-5-methylphenyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[(4-ethylphenyl)methyl]-3-methyl-5-oxidanyl-phenyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [4-(4-ethylbenzyl)-3-hydroxy-5-methyl-phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20O3/c1-4-14-5-7-15(8-6-14)10-17-12(2)9-16(11-18(17)20)21-13(3)19/h5-9,11,20H,4,10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RKMSQVPWGGPTBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
284.14124450

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
284.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)CC2=C(C=C(C=C2C)OC(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)CC2=C(C=C(C=C2C)OC(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.14124450

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
12  17  8
16  17  8
5  7  8
5  8  8
6  10  8
6  11  8
7  12  8
8  16  8
9  13  8
9  14  8

$$$$