657202
 OpenBabel05082101102D

 52 53  0  0  1  0  0  0  0  0999 V2000
    6.6884    0.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960   -1.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    2.6205    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6987    0.6719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4398    1.6379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2997    0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    0.3655    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0719    3.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900    3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8621   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8018   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754   -2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   -0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151   -2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5075   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0887   -3.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2735   -0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -0.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198    2.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -0.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -0.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    0.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    1.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -0.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781    1.9467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0874    1.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243   -0.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    3.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071    4.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885    3.6798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    3.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    3.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3422    2.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3268   -1.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -2.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554   -2.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929   -0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778   -0.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228   -2.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5351   -2.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9824   -1.4011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993   -3.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1964   -4.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4782   -3.7227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8750    0.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    0.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6721   -0.8348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  1  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  CHG  1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
657202

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
318

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAABgAAAAAAAAAAHgAAAAAADTzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAAAABIAgAAGAAAGAACAAAGYwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-propylpentanoic acid [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,5<I>R</I>)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate

>  <PUBCHEM_IUPAC_NAME>
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-propylvaleric acid [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1/t14-,15+,16?

>  <PUBCHEM_IUPAC_INCHIKEY>
XGGHHHBGPSNXFE-XYPWUTKMSA-N

>  <PUBCHEM_XLOGP3_AA>
4.2

>  <PUBCHEM_EXACT_MASS>
282.243304

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H32NO2+

>  <PUBCHEM_MOLECULAR_WEIGHT>
282.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.243304

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
4  21  5
5  22  6

$$$$
