657201
 OpenBabel05082101102D

 53 53  0  0  1  0  0  0  0  0999 V2000
    4.3560    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    4.0601    7.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525    5.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720    9.7943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0498    7.8458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3086    8.8117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4488    7.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076    8.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    6.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    8.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    7.5393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6766   10.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   10.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    6.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    4.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334    4.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410    6.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    3.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    6.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    7.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5286    9.6327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2538    6.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0427    7.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016    8.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9025    8.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230    6.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    6.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704    9.1205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611    8.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    7.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932   10.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414   11.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600   10.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107   10.7674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921   10.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    9.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217    5.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    4.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    4.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    6.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    7.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    5.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    5.7727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    5.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    3.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    2.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    3.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    7.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764    6.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  6  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
>  <PUBCHEM_COMPOUND_CID>
657201

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
318

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAEAAAAAAAAAAAAAAAAWAAAAAsAAAABgAAAAAAAAAAHgAAAAAADTzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAAAABIAgAAGAAAGAACAAAGYwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H32NO2.BrH/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;1H/q+1;/p-1/t14-,15+,16?;

>  <PUBCHEM_IUPAC_INCHIKEY>
QSFKGMJOKUZAJM-JXMYBXCISA-M

>  <PUBCHEM_EXACT_MASS>
361.16164

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H32BrNO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
362.3

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.16164

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
5  22  5
6  23  6

$$$$
