60868
  -OEChem-05261302362D

 39 41  0     1  0  0  0  0  0999 V2000
    5.4594   -0.5580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    1.9512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3867   -0.0376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    2.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    0.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501    0.8111    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3958   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9598   -1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0161    1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2187   -0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -0.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910   -1.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684   -1.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0391    1.6538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589   -2.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -2.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478   -2.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5511   -1.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5978    1.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7529    1.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252   -0.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481   -1.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8100   -0.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4307   -0.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -1.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   -1.5561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028   -0.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -0.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -1.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -1.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -0.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -1.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  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 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABgAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAAABgAAAHAQAQAAADQjFVgSCgRMAAAigAQRgQAAAAARgGBAAEBQ4UAgAYAIg0AGEAAAAgACgQAEQAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-butylsulfanyl-4-quinuclidin-3-yl-1,2,5-thiadiazole

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-(butylthio)-1,2,5-thiadiazole

> <PUBCHEM_IUPAC_NAME>
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-butylsulfanyl-1,2,5-thiadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-butylsulfanyl-1,2,5-thiadiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(butylthio)-4-quinuclidin-3-yl-1,2,5-thiadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21N3S2/c1-2-3-8-17-13-12(14-18-15-13)11-9-16-6-4-10(11)5-7-16/h10-11H,2-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WZZPXVURFDJHGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
283.11769

> <PUBCHEM_MOLECULAR_FORMULA>
C13H21N3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
283.45594

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCSC1=NSN=C1C2CN3CCC2CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCSC1=NSN=C1C2CN3CCC2CC3

> <PUBCHEM_CACTVS_TPSA>
82.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.11769

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
2  4  8
2  5  8
4  13  8
5  14  8
7  20  3

$$$$