
 CHEMBL3326667

 58 61  0  0  0  0  0  0  0  0999 V2000
    4.7409    3.4684    0.5562 C   0  0  0  0  0
    4.1235    4.3051    1.6390 C   0  0  0  0  0
    2.8863    3.9635    2.2005 C   0  0  0  0  0
    2.3807    4.7591    3.2353 C   0  0  0  0  0
    3.0648    5.9038    3.6265 C   0  0  0  0  0
    4.2625    6.1757    2.9903 C   0  0  0  0  0
    4.8324    5.3966    2.0344 N   0  0  0  0  0
    5.2216    7.6084    3.4421 S   0  0  0  0  0
    5.3704    8.4458    2.2655 O   0  0  0  0  0
    4.6447    8.1518    4.6608 O   0  0  0  0  0
    6.8023    6.9339    3.8758 C   0  0  0  0  0
    2.2543    2.8149    1.7764 O   0  0  0  0  0
    0.8751    2.8632    1.5897 C   0  0  0  0  0
    0.1831    1.6745    1.6722 C   0  0  0  0  0
   -1.1779    1.7667    1.4774 C   0  0  0  0  0
   -1.8156    2.9334    1.2416 N   0  0  0  0  0
   -1.0397    4.0223    1.1595 C   0  0  0  0  0
    0.2894    4.0497    1.3089 N   0  0  0  0  0
   -1.9277    0.6057    1.5762 O   0  0  0  0  0
   -3.2028    0.6749    0.9114 C   0  0  0  0  0
   -3.5016   -0.6990    0.2964 C   0  0  0  0  0
   -3.8778   -1.7423    1.3412 C   0  0  0  0  0
   -4.9360   -1.2541    2.2115 N   0  0  0  0  0
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   -4.3115    1.0980    1.8856 C   0  0  0  0  0
   -6.0080   -2.0815    2.5176 C   0  0  0  0  0
   -6.2035   -3.1653    1.9774 O   0  0  0  0  0
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   -7.9602   -2.3388    3.9228 C   0  0  0  0  0
   -9.1491   -1.5108    4.3482 C   0  0  0  0  0
   -9.1966   -2.2874    3.0634 C   0  0  0  0  0
   -7.6276   -3.5645    4.7169 C   0  0  0  0  0
    0.7947    0.5094    1.9249 F   0  0  0  0  0
    4.0654    3.3910   -0.3013 H   0  0  0  0  0
    4.9678    2.4667    0.9331 H   0  0  0  0  0
    5.6765    3.9171    0.2057 H   0  0  0  0  0
    1.4457    4.5074    3.7270 H   0  0  0  0  0
    2.6702    6.5520    4.4009 H   0  0  0  0  0
    6.6676    6.2118    4.6841 H   0  0  0  0  0
    7.4359    7.7546    4.2204 H   0  0  0  0  0
    7.2511    6.4617    3.0012 H   0  0  0  0  0
   -1.5340    4.9672    0.9591 H   0  0  0  0  0
   -3.1606    1.3796    0.0700 H   0  0  0  0  0
   -2.6316   -1.0573   -0.2665 H   0  0  0  0  0
   -4.3340   -0.5932   -0.4106 H   0  0  0  0  0
   -4.1783   -2.6677    0.8389 H   0  0  0  0  0
   -3.0174   -1.9847    1.9760 H   0  0  0  0  0
   -5.5180    0.3301    3.4890 H   0  0  0  0  0
   -3.8294   -0.1694    3.5835 H   0  0  0  0  0
   -5.2100    1.3409    1.3044 H   0  0  0  0  0
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   -9.7578   -1.8605    5.1740 H   0  0  0  0  0
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   -8.5258   -4.0385    5.1275 H   0  0  0  0  0
   -6.9711   -3.3063    5.5538 H   0  0  0  0  0
   -7.1183   -4.3092    4.0986 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 37  1  0  0  0
  5  6  1  0  0  0
  5 38  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 39  1  0  0  0
 11 40  1  0  0  0
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 12 13  1  0  0  0
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 19 20  1  0  0  0
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 21 22  1  0  0  0
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 32 57  1  0  0  0
 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326667

>  <PubChem CID>
66574514

>  <Formula>
C21H25FN4O6S

>  <Molecular Weight>
480.511000

>  <IUPAC Name>
(1-methylcyclopropyl) 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)OC4(CC4)C)F

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC4(CC4)C)F

>  <InChI Std. ID>
InChI=1S/C21H25FN4O6S/c1-13-15(4-5-16(25-13)33(3,28)29)31-19-17(22)18(23-12-24-19)30-14-6-10-26(11-7-14)20(27)32-21(2)8-9-21/h4-5,12,14H,6-11H2,1-3H3

>  <InChI Key>
TZEYAXGGRICVIJ-UHFFFAOYSA-N

