11243536
  -OEChem-05102409032D

 37 38  0     1  0  0  0  0  0999 V2000
    0.0000    5.2406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6590    8.6877    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    4.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251    2.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    3.2394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    2.9805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6935    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545    3.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7240    1.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    4.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390    5.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    5.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    4.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843    0.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    3.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    0.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592    0.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5362    3.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    4.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572    2.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658    1.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180    1.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9189    2.2116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    2.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774    5.8684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    3.1581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    6.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    3.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    8.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 37  1  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  7  5  1  1  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  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 19  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11243536

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
307

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAGAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAABAAAAHgIQAAAADSrBmCQwAIPAAACIAiFSEACCAAAkBQAIiIEIBsgIYDKBlxGUIQhglgCIiYcYiACOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-N-[(3R)-quinuclidin-3-yl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chlorobenzamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3<I>R</I>)-1-azabicyclo[2.2.2]octan-3-yl]-4-chlorobenzamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chlorobenzamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloranyl-benzamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-N-[(3R)-quinuclidin-3-yl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17ClN2O.ClH/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17;/h1-4,10,13H,5-9H2,(H,16,18);1H/t13-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
HSEQUIRZHDYOIX-ZOWNYOTGSA-N

> <PUBCHEM_EXACT_MASS>
300.0796186

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18Cl2N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
301.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2CCC1C(C2)NC(=O)C3=CC=C(C=C3)Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2CCC1[C@H](C2)NC(=O)C3=CC=C(C=C3)Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.0796186

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
7  5  5

$$$$