
 CHEMBL3325843

 57 59  0  0  0  0  0  0  0  0999 V2000
    4.1395    5.1457    0.6932 C   0  0  0  0  0
    3.1126    6.0623    1.2887 C   0  0  0  0  0
    1.9020    5.6003    1.8223 C   0  0  0  0  0
    1.0741    6.5154    2.4869 C   0  0  0  0  0
    1.4142    7.8614    2.5246 C   0  0  0  0  0
    2.5988    8.2297    1.9168 C   0  0  0  0  0
    3.4682    7.3779    1.3145 N   0  0  0  0  0
    3.0996    9.9355    1.9522 S   0  0  0  0  0
    2.1479   10.6778    1.1441 O   0  0  0  0  0
    3.3140   10.2805    3.3475 O   0  0  0  0  0
    4.6683    9.9910    1.1331 C   0  0  0  0  0
    1.5770    4.2614    1.7535 O   0  0  0  0  0
    0.2713    3.9437    1.3754 C   0  0  0  0  0
   -0.2314    2.7178    1.7626 C   0  0  0  0  0
   -1.5292    2.4595    1.3685 C   0  0  0  0  0
   -2.2844    3.3406    0.6784 N   0  0  0  0  0
   -1.6875    4.4896    0.3401 C   0  0  0  0  0
   -0.4310    4.8363    0.6371 N   0  0  0  0  0
   -2.0962    1.2505    1.7373 O   0  0  0  0  0
   -3.2391    0.8731    0.9454 C   0  0  0  0  0
   -3.2310   -0.6455    0.7638 C   0  0  0  0  0
   -3.5465   -1.3838    2.0540 C   0  0  0  0  0
   -4.7653   -0.9095    2.6911 N   0  0  0  0  0
   -4.8957    0.5329    2.8627 C   0  0  0  0  0
   -4.5499    1.3206    1.6010 C   0  0  0  0  0
   -5.3865   -1.8002    3.5650 C   0  0  0  0  0
   -5.1547   -3.0041    3.5812 O   0  0  0  0  0
   -6.2558   -1.1914    4.4200 O   0  0  0  0  0
   -6.8865   -2.0540    5.3874 C   0  0  0  0  0
   -7.3854   -1.1763    6.5297 C   0  0  0  0  0
   -8.0479   -2.7985    4.7373 C   0  0  0  0  0
    0.4912    1.8449    2.4697 F   0  0  0  0  0
    3.8259    4.0988    0.6838 H   0  0  0  0  0
    5.0642    5.2141    1.2783 H   0  0  0  0  0
    4.3596    5.4483   -0.3351 H   0  0  0  0  0
    0.1547    6.1885    2.9639 H   0  0  0  0  0
    0.7782    8.5916    3.0130 H   0  0  0  0  0
    5.3691    9.3310    1.6476 H   0  0  0  0  0
    5.0347   11.0192    1.1818 H   0  0  0  0  0
    4.5415    9.6963    0.0900 H   0  0  0  0  0
   -2.2781    5.2069   -0.2206 H   0  0  0  0  0
   -3.1661    1.2960   -0.0656 H   0  0  0  0  0
   -2.2521   -0.9764    0.3992 H   0  0  0  0  0
   -3.9765   -0.9172    0.0054 H   0  0  0  0  0
   -3.6285   -2.4549    1.8372 H   0  0  0  0  0
   -2.7342   -1.2646    2.7802 H   0  0  0  0  0
   -5.9246    0.7770    3.1527 H   0  0  0  0  0
   -4.2452    0.8252    3.6945 H   0  0  0  0  0
   -5.3612    1.1923    0.8728 H   0  0  0  0  0
   -4.5134    2.3848    1.8583 H   0  0  0  0  0
   -6.1575   -2.7647    5.7976 H   0  0  0  0  0
   -8.0282   -0.3709    6.1572 H   0  0  0  0  0
   -6.5418   -0.6974    7.0378 H   0  0  0  0  0
   -7.9441   -1.7612    7.2673 H   0  0  0  0  0
   -8.7307   -2.0995    4.2429 H   0  0  0  0  0
   -8.6081   -3.3822    5.4743 H   0  0  0  0  0
   -7.6890   -3.4858    3.9650 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 29  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3325843

>  <PubChem CID>
118711211

>  <Formula>
C20H25FN4O6S

>  <Molecular Weight>
468.500000

>  <IUPAC Name>
propan-2-yl 4-[5-fluoro-6-(2-methyl-6-methylsulfonylpyridin-3-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C20H25FN4O6S/c1-12(2)29-20(26)25-9-7-14(8-10-25)30-18-17(21)19(23-11-22-18)31-15-5-6-16(24-13(15)3)32(4,27)28/h5-6,11-12,14H,7-10H2,1-4H3

>  <InChI Key>
IYPWBHJICBZOMB-UHFFFAOYSA-N

