69736748
  -OEChem-05052415022D

 53 56  0     1  0  0  0  0  0999 V2000
    6.7699   -1.5108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023    0.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -0.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5433    0.8289    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.2947   -0.7855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    1.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2845   -0.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8067    1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0635   -1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6834   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2344   -0.4435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9422    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5287   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5890   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4756   -1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8833   -0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7096   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775    0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0645   -0.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1245    2.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    1.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6576   -1.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4801   -1.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4885   -1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2774   -0.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589   -1.0588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5362    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1372    0.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5050    1.1378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8957    0.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1871   -1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903   -1.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9306    0.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3680   -2.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    0.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565   -1.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601    0.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -0.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191    1.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134    1.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    1.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    1.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    0.8862    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 24  1  0  0  0  0
  6 27  1  0  0  0  0
  6 50  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
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 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  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  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>
69736748

> <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>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAABYAAAAABQAAAHgQQAAAADSjB2AQywYPAAAiIAiVSUACCAAAlChAIiJkIZMgIYDLglZGUIQhglgDoyYcYiACOEAQAAAAAAAAgCAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
XIUFIYVIIGYSOQ-VQIMIIECSA-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=C(C=C1)SC2=CC=C(C=C2)C(=O)NC3CC4CCN(C4)C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)N[C@@H]3C[C@H]4CCN(C4)C3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.16674822

> <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>
-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  25  8
23  26  8
24  25  8
24  26  8
11  5  5
7  29  5

$$$$