69736109
  -OEChem-05032418432D

 48 51  0     1  0  0  0  0  0999 V2000
    5.8864   -1.5108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8188    0.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6598    0.8289    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.4112   -0.7855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.9092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4010   -0.1370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9232    1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800   -1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7999   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3509   -0.4435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0587    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6266    0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6452   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7055   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998   -0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8261   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2940    0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1810   -0.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2410    2.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3101    1.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7741   -1.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5966   -1.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6050   -1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3939   -0.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8975   -0.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6527    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2537    0.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6215    1.1378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0123    0.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3036   -1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068   -1.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471    0.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4845   -2.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    0.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -1.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766    0.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    1.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.8161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.5198    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 23  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  6  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
 10 12  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  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69736109

> <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>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAA8YIAABYAAAAABQAAAHgQQAAAADSjB2AQwwYPAAAiIAiVSUACCAAAkChAIiJkIZMgIYDKglZGUIQxglgCoyYcYiACOEAAAACAAAAAgAAAAQAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3OS/c21-16-2-1-3-19(11-16)25-18-6-4-15(5-7-18)20(24)22-17-10-14-8-9-23(12-14)13-17/h1-7,11,14,17H,8-10,12-13,21H2,(H,22,24)/t14-,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YYKSIORLIQDRIP-WMLDXEAASA-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(=C4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2C[C@@H]1C[C@H](C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC(=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  6

$$$$