69926246
  -OEChem-05122406032D

 53 56  0     1  0  0  0  0  0999 V2000
    5.6742    0.2720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2450   -0.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    4.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9993   -2.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7968   -1.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    2.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7405   -3.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7627   -1.9880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3678   -4.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1394   -4.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6287   -1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258   -3.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3982   -3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5379   -0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3132    0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473    0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990   -0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154    1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225    1.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    3.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7586   -4.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818   -1.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7894   -4.6179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6022   -4.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9445   -4.8999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7334   -4.4891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2104   -1.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3655   -0.9266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315   -2.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4400   -3.6581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9922   -3.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5932   -2.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3584   -2.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7516    0.8999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0254   -1.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    1.3192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606   -1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    1.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214    1.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021    3.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373    3.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    2.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    4.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    4.1067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    3.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 27  2  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
  8  5  1  1  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  6 24  1  0  0  0  0
  6 27  1  0  0  0  0
  6 50  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 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  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 42  1  0  0  0  0
 17 19  2  0  0  0  0
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 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69926246

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAAABQAAAHgQQAAAADSjB2AQywYPAAAiIAiVSUACCAAAlChAIiJkIZMgIYDLglZGUIQxglgDoyYcYiACOEAAAACAAAAAgAAAAQAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O2S/c1-15(26)23-18-3-2-4-20(13-18)28-19-7-5-17(6-8-19)22(27)24-21-14-25-11-9-16(21)10-12-25/h2-8,13,16,21H,9-12,14H2,1H3,(H,23,26)(H,24,27)/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DTYHRDCZDRMJKR-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
395.16674822

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC(=CC=C1)SC2=CC=C(C=C2)C(=O)NC3CN4CCC3CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC(=CC=C1)SC2=CC=C(C=C2)C(=O)N[C@H]3CN4CCC3CC4

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.16674822

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
8  5  5

$$$$