70610981
  -OEChem-05112410482D

 44 45  0     1  0  0  0  0  0999 V2000
    2.8660    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   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
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   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
    3.7320   -4.0000    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
    2.8660   -0.5000    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
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    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
    3.7320    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70610981

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
289

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAgAAAIiAEAAIgIIDaAFRCAIAAl4AEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(4-cyclohexylphenyl)-3-methoxy-propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-cyclohexylphenyl)-3-methoxypropanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(4-cyclohexylphenyl)-3-methoxypropanoate

> <PUBCHEM_IUPAC_NAME>
methyl 2-(4-cyclohexylphenyl)-3-methoxypropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(4-cyclohexylphenyl)-3-methoxy-propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-cyclohexylphenyl)-3-methoxy-propionic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24O3/c1-19-12-16(17(18)20-2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h8-11,13,16H,3-7,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YKHRWLXEERTROE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
276.17254462

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
276.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC(C1=CC=C(C=C1)C2CCCCC2)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC(C1=CC=C(C=C1)C2CCCCC2)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.17254462

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  11  8
10  12  8
11  14  8
12  15  8
13  14  8
13  15  8
16  17  3

$$$$