69736051
  -OEChem-04262400082D

 50 53  0     1  0  0  0  0  0999 V2000
    7.4036   -2.5426    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5205    1.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -4.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1444    3.6340    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.0903    1.1698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -2.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8856    2.6681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5129    2.0761    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4078    4.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2845    2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1709    3.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5433    3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6714    0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752    0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2450   -0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2526   -0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8224   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262   -1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074   -2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338   -1.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -3.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886   -3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -3.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6656    1.8471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9448    1.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7256    5.1490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7946    4.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0896    1.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785    1.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9766    3.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851    2.8126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373    2.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7383    3.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4459    0.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196    0.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8627   -0.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350   -0.8712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1780   -2.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958   -1.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -4.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820   -1.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -4.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -2.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -3.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -3.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -4.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 26  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  6 47  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 28  1  1  0  0  0
  8 11  1  0  0  0  0
  8 29  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 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69736051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAABQAAAHgQQAAAADSjB2AQywYPAAAiIAiVSUACCAAAlChAIiJkIZMgIYDLg1ZGUIQhglgDoyYcYiACOEAQAAAAAAAAgCAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-acetamidophenyl)sulfanyl-N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(4-acetamidophenyl)thio]-N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-acetamidophenyl)sulfanyl-<I>N</I>-[(4<I>S</I>)-1-azabicyclo[2.2.1]heptan-3-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-(4-acetamidophenyl)sulfanyl-N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-acetamidophenyl)sulfanyl-N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(4-acetamidophenyl)thio]-N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O2S/c1-14(25)22-17-4-8-19(9-5-17)27-18-6-2-15(3-7-18)21(26)23-20-13-24-11-10-16(20)12-24/h2-9,16,20H,10-13H2,1H3,(H,22,25)(H,23,26)/t16-,20?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PEBQYQIXYIJVFV-DJZRFWRSSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
381.15109816

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)NC3CN4CCC3C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)NC3CN4CC[C@H]3C4

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.15109816

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
20  21  8
20  22  8
21  24  8
22  25  8
23  24  8
23  25  8
8  5  3
7  28  5

$$$$