69926738
  -OEChem-04262413342D

 51 54  0     1  0  0  0  0  0999 V2000
    3.6342    0.1822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050   -0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9592   -2.9264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567   -1.8190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    4.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7004   -3.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7226   -2.0778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5886   -1.5778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3277   -4.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0993   -4.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857   -3.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582   -3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8474   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978   -0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319   -0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072    0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    2.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185   -4.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2086   -1.5758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493   -4.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -5.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9044   -4.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6933   -4.5789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914   -2.9559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999   -3.7479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521   -3.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5531   -2.8467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4463   -0.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0079   -0.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2486   -0.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3183   -2.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7115    0.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -1.9002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1467    1.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -1.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    0.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    1.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517    2.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    3.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    4.4844    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  8  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 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 26  1  0  0  0  0
  5 50  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  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
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 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 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  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69926738

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAAABQAAAHgQQAAAADSjB2AQywYPAAAiIAiVSUACCAAAkChAIiJkIZMgIYDKglZGUIQhglgCoyYcYiACOEAQAAAAAAAAgCAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3OS/c1-14-20(15-10-12-24(14)13-11-15)23-21(25)16-2-6-18(7-3-16)26-19-8-4-17(22)5-9-19/h2-9,14-15,20H,10-13,22H2,1H3,(H,23,25)/t14-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XJUWFYCYWHWSSR-XOBRGWDASA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
367.17183360

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
367.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C2CCN1CC2)NC(=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H](C2CCN1CC2)NC(=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)N

> <PUBCHEM_CACTVS_TPSA>
83.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.17183360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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
7  4  5
8  13  6

$$$$