70502423
  -OEChem-04232420592D

 67 68  0     1  0  0  0  0  0999 V2000
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    3.7320   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    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
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    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
    5.4641   -3.1200    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
    6.0201   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.4631    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
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    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
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  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 28  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 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  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 40  1  0  0  0  0
 11 41  1  0  0  0  0
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 14 17  2  0  0  0  0
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 15 20  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  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 50  1  0  0  0  0
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 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70502423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <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]propanoate

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H40O2/c1-4-6-8-10-21-11-13-23(14-12-21)24-17-15-22(16-18-24)20(3)25(26)27-19-9-7-5-2/h15-18,20-21,23H,4-14,19H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GZMGUVZFUSCQNC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9

> <PUBCHEM_EXACT_MASS>
372.302830514

> <PUBCHEM_MOLECULAR_FORMULA>
C25H40O2

> <PUBCHEM_MOLECULAR_WEIGHT>
372.6

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.302830514

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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

$$$$