69926275
  -OEChem-04192423482D

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M  END
> <PUBCHEM_COMPOUND_CID>
69926275

> <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>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAAABQAAAHgQQAAAADSjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcYiACOEAAAAAAAAQAgAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O2S/c1-15(26)23-19-4-2-3-5-21(19)28-18-8-6-17(7-9-18)22(27)24-20-14-25-12-10-16(20)11-13-25/h2-9,16,20H,10-14H2,1H3,(H,23,26)(H,24,27)/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KWMJPBABUNGFRO-FQEVSTJZSA-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=C1SC2=CC=C(C=C2)C(=O)NC3CN4CCC3CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=CC=C1SC2=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

$$$$