108182
 Wcorina  10100417203D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 41 43  0     1  0  0  0  0  0999 V2000
    0.0605   -4.5230   -0.0128 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    1.2055    0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    1.3526    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5882   -0.3002    1.8233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453   -0.7046    0.0341 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -2.7487   -0.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0172   -0.8867   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264    0.0058    0.0511 C   0  0  3  0  0  0  0  0  0  0  0  0
   -7.3526   -0.1343   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355   -2.1587    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079    0.3415    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6671    0.2046    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4841   -1.7631    1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900   -0.0106    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.7245    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -2.1233    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.6814   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -2.7873   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -2.0705   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    2.0186    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697   -1.1330   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8424    0.9245   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9220   -2.7959   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1865   -2.6949    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2789    0.7852   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1440   -0.7633   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042    1.4217    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344   -0.0250    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025   -2.1146    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4362   -2.2136    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6095   -0.2620    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7470    1.2858    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -1.6744    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -2.6815    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -0.1301   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -2.2517   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -3.7186   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    1.7381   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    3.0971    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    1.7285    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  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 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108182

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAABAAAAHgIQAAAADS7BmCYyxoPABACIAiVSUACCCAAkJwAAiIEObsgMZjaFtpuUMWhm9hmI6YeY2SGeCCAAIgAIABAQQABEABAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-5-chloro-2-methoxy-N-quinuclidin-3-yl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-azanyl-5-chloranyl-2-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-5-chloro-2-methoxy-N-quinuclidin-3-yl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
FEROPKNOYKURCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
309.124405

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
309.7912

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1C(=O)NC2CN3CCC2CC3)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1C(=O)NC2CN3CCC2CC3)Cl)N

> <PUBCHEM_CACTVS_TPSA>
67.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.124405

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <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  5  3

$$$$