
 CHEMBL3663459

 46 50  0  0  0  0  0  0  0  0999 V2000
    5.5744    4.0477    1.6201 C   0  0  0  0  0
    4.4309    3.6113    2.4604 C   0  0  0  0  0
    3.2594    2.9535    2.0583 C   0  0  0  0  0
    2.6407    2.6671    3.2484 N   0  0  0  0  0
    1.5612    1.9305    3.6937 C   0  0  0  0  0
    1.4048    2.0221    5.0258 C   0  0  0  0  0
    2.6335    3.0337    5.7958 S   0  0  0  0  0
    3.3536    3.2825    4.2351 C   0  0  0  0  0
    4.4522    3.8439    3.8250 N   0  0  0  0  0
    2.8829    2.5813    0.7200 C   0  0  0  0  0
    3.7339    2.2916   -0.1224 O   0  0  0  0  0
    1.5471    2.5826    0.3700 N   0  0  0  0  0
    1.1188    2.4821   -1.0112 C   0  0  0  0  0
   -0.2586    1.8247   -0.8373 C   0  0  0  0  0
   -0.7316    2.3947    0.5189 C   0  0  0  0  0
    0.4247    3.3377    0.9052 C   0  0  0  0  0
    0.3663    4.5594   -0.0450 C   0  0  0  0  0
    0.9218    3.9711   -1.3683 C   0  0  0  0  0
    1.1692    5.7567    0.4653 C   0  0  0  0  0
    0.6819    6.0781    1.7714 O   0  0  0  0  0
    1.3570    7.1324    2.3498 C   0  0  0  0  0
    1.2928    7.2222    3.7318 C   0  0  0  0  0
    1.9256    8.2943    4.3513 C   0  0  0  0  0
    2.5799    9.2393    3.5692 C   0  0  0  0  0
    2.5768    9.0684    2.1933 C   0  0  0  0  0
    1.9778    8.0347    1.5628 N   0  0  0  0  0
    6.2743    4.6576    2.1991 H   0  0  0  0  0
    5.2297    4.6399    0.7677 H   0  0  0  0  0
    6.1201    3.1758    1.2441 H   0  0  0  0  0
    0.9551    1.3602    3.0087 H   0  0  0  0  0
    0.6312    1.5355    5.6045 H   0  0  0  0  0
    1.7998    1.9492   -1.6785 H   0  0  0  0  0
   -0.9484    2.0558   -1.6546 H   0  0  0  0  0
   -0.1623    0.7353   -0.7638 H   0  0  0  0  0
   -0.8270    1.5782    1.2438 H   0  0  0  0  0
   -1.6986    2.9013    0.4464 H   0  0  0  0  0
    0.4632    3.5884    1.9623 H   0  0  0  0  0
   -0.6754    4.8837   -0.1674 H   0  0  0  0  0
    1.8796    4.4335   -1.6336 H   0  0  0  0  0
    0.2294    4.1126   -2.2045 H   0  0  0  0  0
    1.0143    6.5973   -0.2229 H   0  0  0  0  0
    2.2385    5.5191    0.5141 H   0  0  0  0  0
    0.7719    6.4701    4.3119 H   0  0  0  0  0
    1.9089    8.3902    5.4330 H   0  0  0  0  0
    3.0812   10.0884    4.0203 H   0  0  0  0  0
    3.0707    9.7836    1.5419 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663459

>  <PubChem CID>
90412021

>  <Formula>
C19H20N4O2S

>  <Molecular Weight>
368.455000

>  <IUPAC Name>
(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-[3-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(N2C=CSC2=N1)C(=O)N3C4CCC3C(C4)COC5=CC=CC=N5

>  <Isomeric SMILES>
CC1=C(N2C=CSC2=N1)C(=O)N3C4CCC3C(C4)COC5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C19H20N4O2S/c1-12-17(22-8-9-26-19(22)21-12)18(24)23-14-5-6-15(23)13(10-14)11-25-16-4-2-3-7-20-16/h2-4,7-9,13-15H,5-6,10-11H2,1H3

>  <InChI Key>
FGSCAWVVSJGFJQ-UHFFFAOYSA-N

