2802701
  -OEChem-05221314152D

 36 38  0     1  0  0  0  0  0999 V2000
    5.6742   -0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225    1.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1497    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6730    3.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8768   -1.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    2.8908    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6180   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -0.7834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4499   -3.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859   -3.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -2.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7087   -2.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154    0.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    1.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585   -3.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292    0.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378   -3.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0412   -3.5432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -3.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   -4.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879   -0.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    0.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -2.1741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -3.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3000   -2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9208   -1.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    2.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028   -0.6058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -0.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    1.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  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 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
2802701

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAABAAAAHgAEAAAADRzhmAYwyIMQRACJAiTSSwCCAAAkAgAoiAEIbMoKJjKAtZmHMQBkwAGY6Ye8yCCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
quinuclidin-3-yl 3-nitrobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-nitrobenzoic acid 1-azabicyclo[2.2.2]octan-3-yl ester

> <PUBCHEM_IUPAC_NAME>
1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-azabicyclo[2.2.2]octan-3-yl 3-nitrobenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-nitrobenzoic acid quinuclidin-3-yl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O4/c17-14(11-2-1-3-12(8-11)16(18)19)20-13-9-15-6-4-10(13)5-7-15/h1-3,8,10,13H,4-7,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
RAIALHYEHNJLIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
276.111007

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
276.28784

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2CCC1C(C2)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2CCC1C(C2)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
75.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.111007

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
8  22  3

$$$$