21977428
  -OEChem-05102422282D

 32 33  0     1  0  0  0  0  0999 V2000
    7.8671    2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3671    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -3.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -2.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -3.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -3.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275    1.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8420    3.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    3.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21977428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAIACAAABgAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACQAAFAAACAAHLyKCOgAAAAAAAAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(oxiran-2-ylmethoxycarbonyl)cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-oxiranylmethoxy(oxo)methyl]-1-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(oxiran-2-ylmethoxycarbonyl)cyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(oxiran-2-ylmethoxycarbonyl)cyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(oxiran-2-ylmethoxycarbonyl)cyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-glycidoxycarbonylcyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O5/c12-10(13)8-3-1-2-4-9(8)11(14)16-6-7-5-15-7/h7-9H,1-6H2,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
WKJICCKTDQDONB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
228.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
228.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C(C1)C(=O)O)C(=O)OCC2CO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C(C1)C(=O)O)C(=O)OCC2CO2

> <PUBCHEM_CACTVS_TPSA>
76.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  3
6  12  3
7  15  3

$$$$