69736094
  -OEChem-05112418222D

 48 51  0     1  0  0  0  0  0999 V2000
    5.6468   -1.5108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    0.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4202    0.8289    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.1716   -0.7855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    1.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1614   -0.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6836    1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9403   -1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1113   -0.4435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8191    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3869    0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4056   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4659   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2922   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601   -0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3525   -1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5865   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544    0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9414   -0.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0014    2.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0704    1.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5345   -1.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3570   -1.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3654   -1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1543   -0.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6579   -0.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4131    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0140    0.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819    1.1378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7726    0.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8075    0.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7672   -1.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852    0.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449   -2.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -1.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    0.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -0.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    1.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903    1.6710    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 25  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  1  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
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 10 33  1  0  0  0  0
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 11 35  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 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 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69736094

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAA8YIAABYAAAAABQAAAHgQQAAAADSjB2AQwwYPAAAiIAiVSUACCAAAkChAIiJkIZMgIYDKglZGUIQhglgCoyYcYiACOEAQAAAAAAAAgCAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
XLNVQHAUFNGASJ-RHSMWYFYSA-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=C(C=C4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2C[C@H]1C[C@H](C2)NC(=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)N

> <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

$$$$