70611948
  -OEChem-04192421442D

 41 42  0     1  0  0  0  0  0999 V2000
    2.5369    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    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 38  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  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 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  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 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  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 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  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
M  END
> <PUBCHEM_COMPOUND_CID>
70611948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
276

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADQCgmAIyCIAABgCIAiDSCAACAAAgAAAIiAEAAIgIMDaAFRCAYAAl4AEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O3/c1-19-16(18)15(11-17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12,15,17H,2-6,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LXTICFYKQFBIFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
262.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
262.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C(CO)C1=CC=C(C=C1)C2CCCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C(CO)C1=CC=C(C=C1)C2CCCCC2

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.15689456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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

$$$$