
 CHEMBL3415043

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.9967    3.5402    0.3679 C   0  0  0  0  0
    2.2219    2.8031    0.8289 C   0  0  0  0  0
    2.9840    2.1976   -0.0325 N   0  0  0  0  0
    4.0581    1.5736    0.5219 C   0  0  0  0  0
    4.3930    1.5229    1.8576 C   0  0  0  0  0
    3.5222    2.1998    2.7979 C   0  0  0  0  0
    3.6812    2.2383    4.0139 O   0  0  0  0  0
    2.4501    2.8251    2.1904 N   0  0  0  0  0
    5.5418    0.8302    2.1707 N   0  0  0  0  0
    6.0940    0.3512    1.0769 C   0  0  0  0  0
    5.2245    0.7185   -0.3809 S   0  0  0  0  0
    7.2502   -0.3503    0.9891 N   0  0  0  0  0
    8.1084   -0.7489    2.0311 C   0  0  0  0  0
    7.7446   -0.7466    3.3824 C   0  0  0  0  0
    8.6565   -1.0877    4.3905 C   0  0  0  0  0
    9.9645   -1.4319    4.0655 C   0  0  0  0  0
   10.3414   -1.4523    2.7235 C   0  0  0  0  0
    9.4262   -1.1134    1.7190 C   0  0  0  0  0
   10.9516   -1.7630    4.9514 O   0  0  0  0  0
   10.6367   -1.6267    6.3325 C   0  0  0  0  0
    0.4855    4.0355    1.1976 H   0  0  0  0  0
    0.3086    2.8316   -0.1019 H   0  0  0  0  0
    1.2863    4.2926   -0.3712 H   0  0  0  0  0
    1.8268    3.3068    2.8215 H   0  0  0  0  0
    7.5836   -0.5738    0.0605 H   0  0  0  0  0
    6.7349   -0.4861    3.6883 H   0  0  0  0  0
    8.3030   -1.0663    5.4157 H   0  0  0  0  0
   11.3604   -1.7196    2.4556 H   0  0  0  0  0
    9.7674   -1.1200    0.6871 H   0  0  0  0  0
   11.5400   -1.8550    6.9062 H   0  0  0  0  0
    9.8627   -2.3417    6.6303 H   0  0  0  0  0
   10.3409   -0.6001    6.5745 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 24  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 28  1  0  0  0
 18 29  1  0  0  0
 19 20  1  0  0  0
 20 30  1  0  0  0
 20 31  1  0  0  0
 20 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3415043

>  <PubChem CID>
118733045

>  <Formula>
C13H12N4O2S

>  <Molecular Weight>
288.325000

>  <IUPAC Name>
2-(4-methoxyanilino)-5-methyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C(=O)N1)N=C(S2)NC3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CC1=NC2=C(C(=O)N1)N=C(S2)NC3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C13H12N4O2S/c1-7-14-11(18)10-12(15-7)20-13(17-10)16-8-3-5-9(19-2)6-4-8/h3-6H,1-2H3,(H,16,17)(H,14,15,18)

>  <InChI Key>
AGUPHIPAGLKQAW-UHFFFAOYSA-N

