52918385
  -OEChem-09272320452D

 31 32  0     1  0  0  0  0  0999 V2000
    5.3968    1.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    1.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497   -1.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    0.0132    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5085   -0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075   -1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6486   -2.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -1.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -0.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -1.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5014   -1.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024   -0.7557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986   -2.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -2.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4537   -2.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426   -2.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    0.9824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    0.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   -0.8075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    2.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    2.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    1.9550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52918385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
236

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAsWLAAAAAAAAAAAAAAHgAACAAADYzhgAYCAAMABgAIAIAQAAAAAAAAAAAAAAGIAAACEBYAgCAFQAAFIACQAAGUQAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)-2-(methoxymethyl)quinuclidin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one

> <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methoxymethyl)-2-methylol-quinuclidin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BGBNULCRKBVAKL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
199.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C10H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
199.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC1(C(=O)C2CCN1CC2)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC1(C(=O)C2CCN1CC2)CO

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
5  13  3

$$$$