69736973
  -OEChem-04192423192D

 48 51  0     1  0  0  0  0  0999 V2000
    4.4718   -1.1199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4042    1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    1.2198    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9966   -0.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -1.8039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9864    0.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5086    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7653   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3853   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9363   -0.0526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.2305    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909   -0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172   -1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7664   -0.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8264    2.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    2.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3595   -1.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1820   -1.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1904   -0.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9793   -0.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828    0.3703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    0.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    1.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2069    1.5287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976    0.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8889   -1.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -1.4772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6325    1.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699   -2.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    0.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    0.7198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    1.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    1.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -2.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673   -2.2024    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  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
 10  4  1  1  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 21  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
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  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
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  9 32  1  0  0  0  0
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 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  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69736973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAA8YIAABYAAAAABQAAAHgQQAAAADSjB2AQwwYPAAAiIAiVSUACCAAAkChAIiJ0IZMgIYDKglZGUIQhglgCoyYcYiACOEAAAAAAAAQAgAAAAAAACAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3OS/c21-18-3-1-2-4-19(18)25-17-7-5-15(6-8-17)20(24)22-16-11-14-9-10-23(12-14)13-16/h1-8,14,16H,9-13,21H2,(H,22,24)/t14-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PWHMACZUEWNZHO-GDBMZVCRSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
353.15618354

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
353.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2CC1CC(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2C[C@H]1C[C@H](C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N

> <PUBCHEM_CACTVS_TPSA>
83.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.15618354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
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  23  8
22  24  8
23  25  8
24  25  8
10  4  5
6  26  5

$$$$