
 CHEMBL3298591

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.6963    0.8980    1.5143 C   0  0  0  0  0
   -0.7056    1.3188    1.0591 C   0  0  0  0  0
   -1.1658    0.5318   -0.1048 N   0  0  0  0  0
   -0.2456    0.7697   -1.2373 C   0  0  0  0  0
    1.1959    0.3691   -0.8971 C   0  0  0  0  0
    1.2472   -0.1653    0.5471 C   0  0  0  0  0
    0.2755   -1.3645    0.6048 C   0  0  0  0  0
   -1.1388   -0.9016    0.2428 C   0  0  0  0  0
    2.5421   -0.6681    0.9440 O   0  0  0  0  0
    3.6133    0.1729    0.9664 C   0  0  0  0  0
    3.5640    1.3433    0.6297 O   0  0  0  0  0
    4.6919   -0.5313    1.4210 N   0  0  0  0  0
    5.9718   -0.0299    1.5509 C   0  0  0  0  0
    7.0650   -0.7672    2.0010 C   0  0  0  0  0
    8.4611    0.2562    2.0029 S   0  0  0  0  0
    7.5041    1.5533    1.4466 C   0  0  0  0  0
    6.2391    1.2842    1.2402 N   0  0  0  0  0
    7.1980   -2.1734    2.4099 C   0  0  0  0  0
    7.9227   -2.5285    3.5602 C   0  0  0  0  0
    8.0528   -3.8658    3.9442 C   0  0  0  0  0
    7.4482   -4.8682    3.1914 C   0  0  0  0  0
    6.7243   -4.5355    2.0490 C   0  0  0  0  0
    6.6077   -3.1986    1.6555 C   0  0  0  0  0
    0.6661    0.4957    2.5348 H   0  0  0  0  0
    1.3447    1.7790    1.5583 H   0  0  0  0  0
   -0.7142    2.3874    0.8091 H   0  0  0  0  0
   -1.4161    1.2065    1.8874 H   0  0  0  0  0
   -0.2826    1.8278   -1.5262 H   0  0  0  0  0
   -0.5912    0.2145   -2.1181 H   0  0  0  0  0
    1.5599   -0.3937   -1.5966 H   0  0  0  0  0
    1.8492    1.2370   -1.0312 H   0  0  0  0  0
    0.6075   -2.1521   -0.0841 H   0  0  0  0  0
    0.2861   -1.8164    1.6047 H   0  0  0  0  0
   -1.5260   -1.4945   -0.5952 H   0  0  0  0  0
   -1.8231   -1.0934    1.0788 H   0  0  0  0  0
    4.5134   -1.4847    1.6895 H   0  0  0  0  0
    7.9177    2.5381    1.2721 H   0  0  0  0  0
    8.3983   -1.7669    4.1750 H   0  0  0  0  0
    8.6280   -4.1217    4.8308 H   0  0  0  0  0
    7.5481   -5.9084    3.4914 H   0  0  0  0  0
    6.2593   -5.3195    1.4562 H   0  0  0  0  0
    6.0683   -2.9743    0.7380 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3298591

>  <PubChem CID>
59291259

>  <Formula>
C17H19N3O2S

>  <Molecular Weight>
329.418000

>  <IUPAC Name>
1-azabicyclo[2.2.2]octan-4-yl N-(5-phenyl-1,3-thiazol-4-yl)carbamate

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN2CCC1(CC2)OC(=O)NC3=C(SC=N3)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN2CCC1(CC2)OC(=O)NC3=C(SC=N3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C17H19N3O2S/c21-16(22-17-6-9-20(10-7-17)11-8-17)19-15-14(23-12-18-15)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,19,21)

>  <InChI Key>
AKKPWVBXVPTCCP-UHFFFAOYSA-N

