70501955
  -OEChem-05052414512D

 55 56  0     1  0  0  0  0  0999 V2000
    3.7320   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  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 24  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 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  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 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70501955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
336

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCCIAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
propyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(4-propylcyclohexyl)phenyl]propanoic acid propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate

> <PUBCHEM_IUPAC_NAME>
propyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(4-propylcyclohexyl)phenyl]propionic acid propyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-4-6-17-7-9-19(10-8-17)20-13-11-18(12-14-20)16(3)21(22)23-15-5-2/h11-14,16-17,19H,4-10,15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VUQKGGSMVHRNII-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
316.240230259

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1CCC(CC1)C2=CC=C(C=C2)C(C)C(=O)OCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1CCC(CC1)C2=CC=C(C=C2)C(C)C(=O)OCCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.240230259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  12  8
10  13  8
12  15  8
13  16  8
15  17  8
16  17  8
18  19  3

$$$$