70501998
  -OEChem-05092411072D

 64 65  0     0  0  0  0  0  0999 V2000
    4.5981   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 O   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
    5.4641    1.5000    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
    6.3301    3.0000    0.0000 C   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
    6.3301    2.0000    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    0.5000    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
    6.3301   -0.0000    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
    7.1962    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    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   -1.5000    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
    5.4641   -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
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    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
    6.0010    3.8100    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
    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
    6.9407    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.1077    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
    6.5422    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
    6.8671    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.3100    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
    6.8671   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.3100    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
    5.6762   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.3923    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 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  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 10  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 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  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 16  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  2  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 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>
70501998

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
RBCLEGVAWHWAHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
358.287180451

> <PUBCHEM_MOLECULAR_FORMULA>
C24H38O2

> <PUBCHEM_MOLECULAR_WEIGHT>
358.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1CCC(CC1)C2=CC=C(C=C2)CC(=O)OCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1CCC(CC1)C2=CC=C(C=C2)CC(=O)OCCCCC

> <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>
10  13  8
10  14  8
13  16  8
14  17  8
16  18  8
17  18  8

$$$$