
 CHEMBL3355244

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.6424    4.5595    1.2647 C   0  0  0  0  0
    3.2409    3.2783    1.9866 C   0  0  0  0  0
    1.7463    3.2823    2.3023 C   0  0  0  0  0
    3.6579    1.8140    1.0274 S   0  0  0  0  0
    3.3295    0.6237    1.7834 O   0  0  0  0  0
    3.0870    1.9883   -0.3013 O   0  0  0  0  0
    5.4176    1.8215    0.8120 C   0  0  0  0  0
    6.2733    1.7052    1.9129 C   0  0  0  0  0
    7.6574    1.7221    1.7181 C   0  0  0  0  0
    8.1983    1.8178    0.4357 C   0  0  0  0  0
    7.3700    1.8796   -0.6830 C   0  0  0  0  0
    5.9710    1.8984   -0.4796 C   0  0  0  0  0
    5.2313    1.9654   -1.6429 O   0  0  0  0  0
    7.8462    1.9201   -2.0120 N   0  0  0  0  0
    9.1339    1.8701   -2.4687 C   0  0  0  0  0
   10.1664    2.3115   -1.8167 N   0  0  0  0  0
   11.4063    2.2102   -2.3911 C   0  0  0  0  0
   11.6433    1.6280   -3.5721 C   0  0  0  0  0
   10.4904    1.0801   -4.2919 C   0  0  0  0  0
   10.6239    0.4575   -5.3382 O   0  0  0  0  0
    9.2791    1.3090   -3.7118 N   0  0  0  0  0
   12.5557    2.8298   -1.6713 C   0  0  0  0  0
   12.3381    3.2358   -0.1899 C   0  0  0  0  0
   13.7921    2.7913    0.0721 C   0  0  0  0  0
   13.6436    1.8580   -1.1510 C   0  0  0  0  0
   14.0182    2.1792    1.2550 F   0  0  0  0  0
   14.7264    3.7621   -0.0525 F   0  0  0  0  0
    5.7543    1.5160    3.5489 Cl  0  0  0  0  0
    4.7169    4.5820    1.0595 H   0  0  0  0  0
    3.4050    5.4365    1.8760 H   0  0  0  0  0
    3.1184    4.6638    0.3088 H   0  0  0  0  0
    3.7766    3.2219    2.9351 H   0  0  0  0  0
    1.1435    3.3066    1.3888 H   0  0  0  0  0
    1.4798    4.1520    2.9117 H   0  0  0  0  0
    1.4638    2.3844    2.8624 H   0  0  0  0  0
    8.3360    1.6409    2.5661 H   0  0  0  0  0
    9.2790    1.8068    0.3366 H   0  0  0  0  0
    4.2672    1.9529   -1.4404 H   0  0  0  0  0
    7.0852    1.7706   -2.6676 H   0  0  0  0  0
   12.6166    1.5421   -4.0341 H   0  0  0  0  0
    8.4866    0.9155   -4.1914 H   0  0  0  0  0
   12.9822    3.6595   -2.2552 H   0  0  0  0  0
   11.6101    2.6441    0.3761 H   0  0  0  0  0
   12.1374    4.2977   -0.0220 H   0  0  0  0  0
   14.5345    1.7741   -1.7798 H   0  0  0  0  0
   13.2945    0.8517   -0.8914 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 21  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 41  1  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
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 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355244

>  <PubChem CID>
136087090

>  <Formula>
C17H18ClF2N3O4S

>  <Molecular Weight>
433.855000

>  <IUPAC Name>
2-(4-chloro-2-hydroxy-3-propan-2-ylsulfonylanilino)-4-(3,3-difluorocyclobutyl)-1H-pyrimidin-6-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)S(=O)(=O)C1=C(C=CC(=C1O)NC2=NC(=CC(=O)N2)C3CC(C3)(F)F)Cl

>  <Isomeric SMILES>
CC(C)S(=O)(=O)C1=C(C=CC(=C1O)NC2=NC(=CC(=O)N2)C3CC(C3)(F)F)Cl

>  <InChI Std. ID>
InChI=1S/C17H18ClF2N3O4S/c1-8(2)28(26,27)15-10(18)3-4-11(14(15)25)21-16-22-12(5-13(24)23-16)9-6-17(19,20)7-9/h3-5,8-9,25H,6-7H2,1-2H3,(H2,21,22,23,24)

>  <InChI Key>
CFGBDSAPHMGQRL-UHFFFAOYSA-N

