69738073
  -OEChem-04262413512D

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    4.4718   -1.5108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4042    0.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    0.8289    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9966   -0.7855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9864   -0.1370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5086    1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7653   -1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3853   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9363   -0.4435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6441    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775   -1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7664   -0.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8264    2.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    1.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3595   -1.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1820   -1.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1904   -1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9793   -0.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828   -0.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    0.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2069    1.1378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976    0.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8889   -1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6325    0.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -1.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    0.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699   -2.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -1.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    0.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    1.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    0.8161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  9  4  1  1  0  0  0
  4 12  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  6  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
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  8 10  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 19 20  2  0  0  0  0
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 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69738073

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAA8YIAABYAAAAABQAAAHgQQAAAADSjB2AQwAYPAAAiIAiFSEACCAAAkCBAIiJkIBMgIYDKglRGUIQhglgCoiYcYiACOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2OS/c23-20(21-17-12-15-10-11-22(13-15)14-17)16-6-8-19(9-7-16)24-18-4-2-1-3-5-18/h1-9,15,17H,10-14H2,(H,21,23)/t15-,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NQWTVRDAFLWWGA-DOTOQJQBSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
338.14528450

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
338.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2CC1CC(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4

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

> <PUBCHEM_CACTVS_TPSA>
57.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.14528450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
9  4  5
5  25  6

$$$$