69155967
  -OEChem-05102421082D

 46 48  0     0  0  0  0  0  0999 V2000
    5.4641    1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    1.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127    1.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    3.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    2.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051    2.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051    3.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    4.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7475    3.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127    3.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -3.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -3.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 35  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69155967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABQAAAGgAACAAADESAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCIgMJyKEMRqCeiClwBUIuAeA4PwOoAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(1-hydroxycyclohexyl)-3-phenoxy-phenyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [4-(1-hydroxycyclohexyl)-3-phenoxyphenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(1-hydroxycyclohexyl)-3-phenoxyphenyl] acetate

> <PUBCHEM_IUPAC_NAME>
[4-(1-hydroxycyclohexyl)-3-phenoxyphenyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(1-oxidanylcyclohexyl)-3-phenoxy-phenyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [4-(1-hydroxycyclohexyl)-3-phenoxy-phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22O4/c1-15(21)23-17-10-11-18(20(22)12-6-3-7-13-20)19(14-17)24-16-8-4-2-5-9-16/h2,4-5,8-11,14,22H,3,6-7,12-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WBDBXPBKVSSTFG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
326.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC(=C(C=C1)C2(CCCCC2)O)OC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC(=C(C=C1)C2(CCCCC2)O)OC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8
17  18  8
17  19  8
18  21  8
19  22  8
21  23  8
22  23  8

$$$$