
 CHEMBL3326679

 50 52  0  0  0  0  0  0  0  0999 V2000
    4.8588    0.2165    0.6303 C   0  0  0  0  0
    4.8900    1.6086    1.1927 C   0  0  0  0  0
    3.7115    2.2511    1.5943 C   0  0  0  0  0
    3.8066    3.5324    2.1486 C   0  0  0  0  0
    5.0394    4.1706    2.2123 C   0  0  0  0  0
    6.1416    3.4659    1.7633 C   0  0  0  0  0
    6.1134    2.1940    1.2869 N   0  0  0  0  0
    7.7713    4.1786    1.8609 S   0  0  0  0  0
    8.3285    4.2299    0.5206 O   0  0  0  0  0
    7.6711    5.3881    2.6603 O   0  0  0  0  0
    8.6795    2.9965    2.8203 C   0  0  0  0  0
    2.5245    1.5597    1.5130 O   0  0  0  0  0
    1.3820    2.2408    1.1014 C   0  0  0  0  0
    0.1722    1.6412    1.3644 C   0  0  0  0  0
   -0.9352    2.3227    0.9139 C   0  0  0  0  0
   -0.8722    3.5184    0.2902 N   0  0  0  0  0
    0.3575    3.9994    0.0715 C   0  0  0  0  0
    1.5031    3.4092    0.4298 N   0  0  0  0  0
   -2.1694    1.7196    1.0833 O   0  0  0  0  0
   -3.2084    2.2390    0.2352 C   0  0  0  0  0
   -2.9826    1.8812   -1.2370 C   0  0  0  0  0
   -2.9533    0.3740   -1.4262 C   0  0  0  0  0
   -4.1668   -0.2742   -0.9346 N   0  0  0  0  0
   -4.6189    0.1165    0.4035 C   0  0  0  0  0
   -4.5386    1.6204    0.6744 C   0  0  0  0  0
   -4.4668   -1.5299   -1.5073 C   0  0  0  0  0
   -3.8876   -1.8881   -2.5443 O   0  0  0  0  0
   -5.5581   -2.4344   -0.8785 C   0  0  0  0  0
   -6.7981   -2.1515   -1.3686 F   0  0  0  0  0
   -5.3387   -3.7566   -1.1340 F   0  0  0  0  0
   -5.6518   -2.3422    0.4785 F   0  0  0  0  0
    0.0809    0.4573    1.9863 F   0  0  0  0  0
    4.2390    0.1825   -0.2711 H   0  0  0  0  0
    4.4621   -0.4846    1.3710 H   0  0  0  0  0
    5.8667   -0.1149    0.3582 H   0  0  0  0  0
    2.9255    4.0501    2.5163 H   0  0  0  0  0
    5.1264    5.1772    2.6062 H   0  0  0  0  0
    8.1815    2.8701    3.7843 H   0  0  0  0  0
    9.6859    3.3914    2.9762 H   0  0  0  0  0
    8.7308    2.0497    2.2809 H   0  0  0  0  0
    0.4322    4.9503   -0.4468 H   0  0  0  0  0
   -3.2929    3.3255    0.3671 H   0  0  0  0  0
   -2.0414    2.2935   -1.6134 H   0  0  0  0  0
   -3.7860    2.3152   -1.8445 H   0  0  0  0  0
   -2.8070    0.1587   -2.4898 H   0  0  0  0  0
   -2.1064   -0.0746   -0.8915 H   0  0  0  0  0
   -5.6618   -0.1855    0.5340 H   0  0  0  0  0
   -4.0113   -0.4375    1.1283 H   0  0  0  0  0
   -5.3537    2.1198    0.1350 H   0  0  0  0  0
   -4.7028    1.7944    1.7447 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326679

>  <PubChem CID>
118711787

>  <Formula>
C18H18F4N4O5S

>  <Molecular Weight>
478.419000

>  <IUPAC Name>
2,2,2-trifluoro-1-[4-[5-fluoro-6-(2-methyl-6-methylsulfonylpyridin-3-yl)oxypyrimidin-4-yl]oxypiperidin-1-yl]ethanone

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)C(F)(F)F)F

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)C(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C18H18F4N4O5S/c1-10-12(3-4-13(25-10)32(2,28)29)31-16-14(19)15(23-9-24-16)30-11-5-7-26(8-6-11)17(27)18(20,21)22/h3-4,9,11H,5-8H2,1-2H3

>  <InChI Key>
ZEGAFNHKVYRQSW-UHFFFAOYSA-N

