70501448
  -OEChem-05052407022D

 61 62  0     1  0  0  0  0  0999 V2000
    3.7320   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 O   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
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    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
    3.7320    1.2500    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
    4.5981    3.7500    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    4.2500    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   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    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
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -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
    4.5981   -3.2500    0.0000 C   0  0  3  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
    5.4641   -3.7500    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
    5.1350    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.3577    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
    5.6762    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.3577    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
    6.0010   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4400    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
    6.0010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8700    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
    5.1541   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.2131    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 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  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 26  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 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  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 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  2  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70501448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCCIAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H36O2/c1-4-6-7-8-19-9-11-21(12-10-19)22-15-13-20(14-16-22)18(3)23(24)25-17-5-2/h13-16,18-19,21H,4-12,17H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
SIYDWAJCJLTEAG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.1

> <PUBCHEM_EXACT_MASS>
344.271530387

> <PUBCHEM_MOLECULAR_FORMULA>
C23H36O2

> <PUBCHEM_MOLECULAR_WEIGHT>
344.5

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.271530387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  13  8
10  14  8
13  16  8
14  17  8
16  18  8
17  18  8
19  21  3

$$$$