56924662
  -OEChem-05042401012D

 50 51  0     1  0  0  0  0  0999 V2000
    4.5981    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    5.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    4.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 50  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56924662

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMNjKENRqCeiCkwBEIqAeIyOCO4AAAAAAAAADAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(2-hydroxyethyl)phenyl] 2-(4-isobutylphenyl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-methylpropyl)phenyl]propanoic acid [4-(2-hydroxyethyl)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate

> <PUBCHEM_IUPAC_NAME>
[4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(2-hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-isobutylphenyl)propionic acid [4-(2-hydroxyethyl)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26O3/c1-15(2)14-18-4-8-19(9-5-18)16(3)21(23)24-20-10-6-17(7-11-20)12-13-22/h4-11,15-16,22H,12-14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YNCFJJJQCGMSHY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
326.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC2=CC=C(C=C2)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC2=CC=C(C=C2)CCO

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.18819469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
17  20  8
17  21  8
18  22  8
18  23  8
20  22  8
21  23  8
6  11  8
6  12  8
7  15  3
8  13  8
8  14  8

$$$$