69737518
  -OEChem-05211314202D

 53 56  0     1  0  0  0  0  0999 V2000
    5.5851   -0.6557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5175    1.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585    1.6840    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.1099    0.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -1.3398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0997    0.7181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6219    2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4986    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0496    0.4116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7574    1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3253    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4042    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382    1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794   -0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    0.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -1.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8797   -0.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9397    3.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088    2.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2953   -0.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3037   -0.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0926    0.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9741   -0.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3514    0.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9524    1.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3202    1.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7110    1.4566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023   -0.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7055   -1.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458    1.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1832   -1.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2235    1.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    0.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343    2.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -1.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    1.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -2.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -3.2772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -2.7743    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  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
 11  5  1  1  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  6 49  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  1  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
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 15 17  1  0  0  0  0
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 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
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 50  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>
69737518

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAABYAAAAABQAAAHgQQAAAADSjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcYiACOEAAAAAAAAQAgAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-acetamidophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2-acetamidophenyl)thio]-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-(2-acetamidophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-acetamidophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2-acetamidophenyl)thio]-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O2S/c1-15(26)23-20-4-2-3-5-21(20)28-19-8-6-17(7-9-19)22(27)24-18-12-16-10-11-25(13-16)14-18/h2-9,16,18H,10-14H2,1H3,(H,23,26)(H,24,27)/t16-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OKRSFANOCALLLB-SJLPKXTDSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
395.166748

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5178

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)C(=O)NC3CC4CCN(C4)C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)C(=O)N[C@@H]3C[C@H]4CCN(C4)C3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.166748

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
6

> <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
11  5  5
7  29  5

$$$$