70501679
  -OEChem-05122405132D

 58 59  0     0  0  0  0  0  0999 V2000
    4.5981   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    5.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    5.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -6.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 19  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70501679

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
336

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCCIAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pentyl 2-[4-(4-propylcyclohexyl)phenyl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(4-propylcyclohexyl)phenyl]acetic acid pentyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
pentyl 2-[4-(4-propylcyclohexyl)phenyl]acetate

> <PUBCHEM_IUPAC_NAME>
pentyl 2-[4-(4-propylcyclohexyl)phenyl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentyl 2-[4-(4-propylcyclohexyl)phenyl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(4-propylcyclohexyl)phenyl]acetic acid amyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H34O2/c1-3-5-6-16-24-22(23)17-19-10-14-21(15-11-19)20-12-8-18(7-4-2)9-13-20/h10-11,14-15,18,20H,3-9,12-13,16-17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QQONLSMZZRREOF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
330.255880323

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
330.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCOC(=O)CC1=CC=C(C=C1)C2CCC(CC2)CCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCOC(=O)CC1=CC=C(C=C1)C2CCC(CC2)CCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.255880323

> <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>
10  12  8
10  13  8
12  15  8
13  16  8
15  17  8
16  17  8

$$$$