70616896
  -OEChem-05092406412D

 40 41  0     1  0  0  0  0  0999 V2000
    2.8880   -2.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.7890    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7540    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -0.7110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4860   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    0.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434    0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966    0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    0.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -1.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -1.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966   -0.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -1.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -1.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    1.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    1.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    3.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300    3.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300    0.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 36  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70616896

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADwCAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyPCPAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyl-3-(carboxymethyl)cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(carboxymethyl)-3-(phenylmethyl)-1-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-3-(carboxymethyl)cyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3-benzyl-3-(carboxymethyl)cyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-hydroxy-2-oxoethyl)-3-(phenylmethyl)cyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzyl-3-(carboxymethyl)cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20O4/c17-14(18)11-16(9-12-5-2-1-3-6-12)8-4-7-13(10-16)15(19)20/h1-3,5-6,13H,4,7-11H2,(H,17,18)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ZPBUYSYCZPXRNV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
276.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
276.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CC(C1)(CC2=CC=CC=C2)CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CC(C1)(CC2=CC=CC=C2)CC(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.13615911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
13  16  8
13  17  8
16  18  8
17  19  8
18  20  8
19  20  8
5  11  3
8  14  3

$$$$