60868
  -OEChem-05102420562D

 39 41  0     1  0  0  0  0  0999 V2000
    3.6250    0.2625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    2.7717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5524    0.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914    2.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    1.8058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157    1.6316    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9208   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925   -0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818    2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9513    0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523   -2.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116   -0.8027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048    2.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424   -0.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553   -1.3489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975   -1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2864   -0.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635    2.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186    2.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845    0.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -0.0385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453    0.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462    0.8627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441    0.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -0.4216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809   -1.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -1.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -1.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -1.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -2.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -3.4432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715   -2.7916    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_MARKUP>
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-butylsulfanyl-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>
283.11769003

> <PUBCHEM_MOLECULAR_FORMULA>
C13H21N3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
283.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCSC1=NSN=C1C2CN3CCC2CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCSC1=NSN=C1C2CN3CCC2CC3

> <PUBCHEM_CACTVS_TPSA>
82.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.11769003

> <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

$$$$