69926571
  -OEChem-04232409032D

 51 54  0     1  0  0  0  0  0999 V2000
    4.8879    0.8091    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4587    0.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2130   -2.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0104   -1.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    3.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9541   -3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9763   -1.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8424   -0.9509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5814   -3.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3531   -3.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2394   -2.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6119   -2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1012    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7516   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857    0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5268    0.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609    1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8538    0.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362    2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    3.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    3.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9722   -3.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8954   -0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624   -0.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0030   -4.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8159   -4.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1581   -4.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9470   -3.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0451   -2.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6537   -3.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2059   -2.9861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8068   -2.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7001   -0.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2617    0.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5023    0.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -1.6305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9653    1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -1.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005    1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    1.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9351    2.3217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158    3.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    4.3058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    3.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8202    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 24  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  6  0  0  0
  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
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 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
 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  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
M  END
> <PUBCHEM_COMPOUND_CID>
69926571

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAAABQAAAHgQQAAAADSjB2AQywYPAAAiIAiVSUACCAAAkChAIiJkIZMgIYDKglZGUIQxglgCoyYcYiACOEAAAACAAAAAgAAAAQAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
AWRHTVVZZZEKIC-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=CC(=C4)N

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

$$$$