70502429
  -OEChem-04252406432D

 64 65  0     0  0  0  0  0  0999 V2000
    3.7320   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    5.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    6.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -5.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -6.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -7.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -6.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -6.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 23  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 27  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  2  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  2  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70502429

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCCIAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
propyl 2-[4-(4-heptylcyclohexyl)phenyl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(4-heptylcyclohexyl)phenyl]acetic acid propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propyl 2-[4-(4-heptylcyclohexyl)phenyl]acetate

> <PUBCHEM_IUPAC_NAME>
propyl 2-[4-(4-heptylcyclohexyl)phenyl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propyl 2-[4-(4-heptylcyclohexyl)phenyl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(4-heptylcyclohexyl)phenyl]acetic acid propyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H38O2/c1-3-5-6-7-8-9-20-10-14-22(15-11-20)23-16-12-21(13-17-23)19-24(25)26-18-4-2/h12-13,16-17,20,22H,3-11,14-15,18-19H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZOHKZUWTOXEXPW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
358.287180451

> <PUBCHEM_MOLECULAR_FORMULA>
C24H38O2

> <PUBCHEM_MOLECULAR_WEIGHT>
358.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC1CCC(CC1)C2=CC=C(C=C2)CC(=O)OCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC1CCC(CC1)C2=CC=C(C=C2)CC(=O)OCCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.287180451

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  13  8
11  14  8
13  17  8
14  18  8
17  19  8
18  19  8

$$$$