44230364
  -OEChem-05132418372D

 50 53  0     1  0  0  0  0  0999 V2000
    5.3479    0.9741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.1651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756   -3.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -1.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    0.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479    1.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.7831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3479    4.4382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5845   -2.6066    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3256   -3.5725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9834   -3.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7246   -4.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5512   -2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1046   -4.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479    0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479    0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479    0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479    0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479    3.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9538   -2.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084   -4.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5774   -3.2932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1783   -2.5269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5297   -4.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3186   -4.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462   -2.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369   -2.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6988   -4.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5213   -4.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0379   -1.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4679    0.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -0.1040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555   -0.5025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4679    1.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729    3.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729    2.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.5635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    2.4263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    1.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 42  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 23  3  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  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>
44230364

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAAsWAAABIAAAAAB4AAAHgQQAAAACCjl1gaz8ZPIFAi0BSZiZACC8alhCjgBmLQ4ZJiKIGLg2dGHJAhskALYyCeQUAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[6-[(4,5-dimethylthiazol-2-yl)sulfanylmethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridyl]amino]acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[6-[[(4,5-dimethyl-2-thiazolyl)thio]methyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]amino]acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridin-2-yl]amino]acetonitrile

> <PUBCHEM_IUPAC_NAME>
2-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridin-2-yl]amino]acetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridin-2-yl]amino]ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[6-[[(4,5-dimethylthiazol-2-yl)thio]methyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridyl]amino]acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N5OS2/c1-12-13(2)27-19(22-12)26-11-14-7-17(8-18(23-14)21-6-5-20)24-15-3-4-16(24)10-25-9-15/h7-8,15-16H,3-4,6,9-11H2,1-2H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
WDSAESXSXIBJHG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
401.13440272

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23N5OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
401.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)SCC2=NC(=CC(=C2)N3C4CCC3COC4)NCC#N)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)SCC2=NC(=CC(=C2)N3C4CCC3COC4)NCC#N)C

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.13440272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  12  3
15  16  8
15  17  8
16  18  8
17  19  8
2  22  8
2  24  8
24  25  8
5  18  8
5  19  8
7  22  8
7  25  8
9  11  3

$$$$