69926171
  -OEChem-05072416302D

 48 51  0     1  0  0  0  0  0999 V2000
    4.5307    0.8844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1015    0.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8558   -2.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   -1.1168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.4020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5970   -3.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6192   -1.3756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2243   -3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9959   -3.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4852   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8822   -2.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2547   -2.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3944   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4285    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790    2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    3.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6151   -3.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5382   -0.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459   -4.0055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4587   -4.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8010   -4.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5899   -3.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0669   -0.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2220   -0.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880   -2.2537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2965   -3.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8487   -2.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4497   -2.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148   -1.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6081    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -1.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    1.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -0.7787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779    2.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    3.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    3.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    4.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    0.8032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7  4  1  1  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 21  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  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 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 37  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 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69926171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAAABQAAAHgQQAAAADSjB2AQwwYPAAAiIAiVSUACCAAAkChAIiJ0IZMgIYDKglZGUIQhglgCoyYcYiACOEAAAAAAAAQAgAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-aminophenyl)sulfanyl-N-[(3R)-quinuclidin-3-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2-aminophenyl)thio]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-aminophenyl)sulfanyl-<I>N</I>-[(3<I>R</I>)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-(2-aminophenyl)sulfanyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-aminophenyl)sulfanyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2-aminophenyl)thio]-N-[(3R)-quinuclidin-3-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3OS/c21-17-3-1-2-4-19(17)25-16-7-5-15(6-8-16)20(24)22-18-13-23-11-9-14(18)10-12-23/h1-8,14,18H,9-13,21H2,(H,22,24)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MZFWWGVVJGPLPD-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
353.15618354

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
353.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2CCC1C(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2CCC1[C@H](C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N

> <PUBCHEM_CACTVS_TPSA>
83.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.15618354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <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
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
7  4  5

$$$$