70151988
  -OEChem-05201304042D

 53 56  0     1  0  0  0  0  0999 V2000
    4.3801    1.2380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4674    3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591   -2.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -1.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944    2.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1003   -3.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1225   -1.9186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7276   -4.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993   -4.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886   -1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856   -3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7581   -3.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978   -0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    2.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    2.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    3.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966    3.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    4.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5015    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426    4.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184   -4.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416   -1.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3043   -4.8306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932   -4.4198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -4.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621   -4.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702   -1.2041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7253   -0.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520   -3.4539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9530   -2.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913   -2.7968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998   -3.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182   -2.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -1.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    1.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -1.3218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    2.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    4.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    3.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548    2.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432    4.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415    4.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    4.9241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    4.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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 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  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 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 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>
70151988

> <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>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAAABQAAAHgQQAAAADSjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcYiACOAAAAAAAEAQAAAAAAAAgCAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O2S/c1-15(26)23-18-7-3-5-9-21(18)28-20-8-4-2-6-17(20)22(27)24-19-14-25-12-10-16(19)11-13-25/h2-9,16,19H,10-14H2,1H3,(H,23,26)(H,24,27)/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SBKQWHASYNFLND-IBGZPJMESA-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=CC=C2C(=O)NC3CN4CCC3CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=CC=C1SC2=CC=CC=C2C(=O)N[C@H]3CN4CCC3CC4

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.166748

> <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>
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
8  5  5

$$$$