
 CHEMBL172071

 73 76  0  0  0  0  0  0  0  0999 V2000
    5.2988    4.6781    7.8554 C   0  0  0  0  0
    5.5968    4.0704    6.4992 C   0  0  0  0  0
    7.2430    3.3664    6.4503 S   0  0  0  0  0
    8.2188    4.4307    6.4960 O   0  0  0  0  0
    7.2789    2.2518    7.3709 O   0  0  0  0  0
    7.2835    2.6861    4.9210 N   0  0  0  0  0
    7.3810    3.5609    3.7401 C   0  0  0  0  0
    7.5479    2.6957    2.4900 C   0  0  0  0  0
    7.6565    3.4819    1.3062 O   0  0  0  0  0
    8.9369    3.8461    0.9780 C   0  0  0  0  0
    9.1232    5.1808    0.9550 N   0  0  0  0  0
   10.3018    5.6432    0.4912 C   0  0  0  0  0
   11.2690    4.8399    0.0090 N   0  0  0  0  0
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    9.8936    2.9425    0.5735 C   0  0  0  0  0
    9.6958    1.5941    0.6428 O   0  0  0  0  0
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   12.0840    0.4198    3.2659 C   0  0  0  0  0
   11.2344    1.3001    2.5873 C   0  0  0  0  0
   10.9753    2.5723    3.0228 O   0  0  0  0  0
   11.9246    3.1757    3.8958 C   0  0  0  0  0
   12.0398    2.7538   -0.5898 N   0  0  0  0  0
   11.8463    2.6498   -2.2738 S   0  0  0  0  0
   12.4119    1.3518   -2.6031 O   0  0  0  0  0
   10.4763    2.9783   -2.6105 O   0  0  0  0  0
   12.9462    3.8941   -2.9429 C   0  0  0  0  0
   12.8946    3.9929   -4.2979 N   0  0  0  0  0
   13.7541    4.8651   -4.8679 C   0  0  0  0  0
   14.6781    5.6345   -4.1618 C   0  0  0  0  0
   14.6786    5.5091   -2.7657 C   0  0  0  0  0
   13.8065    4.6227   -2.1393 C   0  0  0  0  0
   15.6357    6.5971   -4.8339 C   0  0  0  0  0
   16.2154    6.0686   -6.1500 C   0  0  0  0  0
   14.9661    7.9554   -5.0476 C   0  0  0  0  0
   10.5393    7.1360    0.5326 C   0  0  0  0  0
   11.7586    7.7649   -0.1057 C   0  0  0  0  0
   10.4089    7.9533   -0.7323 C   0  0  0  0  0
    4.2784    5.0725    7.8795 H   0  0  0  0  0
    5.9890    5.4982    8.0769 H   0  0  0  0  0
    5.3963    3.9345    8.6529 H   0  0  0  0  0
    5.5290    4.8332    5.7196 H   0  0  0  0  0
    4.8902    3.2624    6.2848 H   0  0  0  0  0
    6.7257    1.8357    4.8421 H   0  0  0  0  0
    8.2351    4.2386    3.8386 H   0  0  0  0  0
    6.4772    4.1696    3.6389 H   0  0  0  0  0
    6.6486    2.0790    2.3672 H   0  0  0  0  0
    8.3667    1.9885    2.6266 H   0  0  0  0  0
   10.2142   -0.8202    0.1026 H   0  0  0  0  0
   11.7291   -2.3521    1.3222 H   0  0  0  0  0
   12.9264   -1.5626    3.3453 H   0  0  0  0  0
   12.6009    0.7138    4.1746 H   0  0  0  0  0
   11.8537    2.7522    4.9020 H   0  0  0  0  0
   11.6834    4.2412    3.9632 H   0  0  0  0  0
   12.9426    3.0912    3.4998 H   0  0  0  0  0
   12.1790    1.8095   -0.2358 H   0  0  0  0  0
   13.6710    4.9227   -5.9499 H   0  0  0  0  0
   15.3638    6.0971   -2.1588 H   0  0  0  0  0
   13.8180    4.5153   -1.0616 H   0  0  0  0  0
   16.4907    6.7460   -4.1604 H   0  0  0  0  0
   15.4538    5.9869   -6.9328 H   0  0  0  0  0
   16.6669    5.0799   -6.0122 H   0  0  0  0  0
   16.9943    6.7430   -6.5224 H   0  0  0  0  0
   14.1004    7.8772   -5.7145 H   0  0  0  0  0
   15.6701    8.6691   -5.4889 H   0  0  0  0  0
   14.6173    8.3757   -4.0976 H   0  0  0  0  0
   10.1910    7.6130    1.4455 H   0  0  0  0  0
   12.4691    7.1307   -0.6230 H   0  0  0  0  0
   12.2111    8.6103    0.3993 H   0  0  0  0  0
    9.9420    8.9282   -0.6561 H   0  0  0  0  0
   10.2063    7.4354   -1.6636 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL172071

>  <PubChem CID>
9873255

>  <Formula>
C26H33N5O7S2

>  <Molecular Weight>
591.698000

>  <IUPAC Name>
N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCS(=O)(=O)NCCOC1=NC(=NC(=C1OC2=CC=CC=C2OC)NS(=O)(=O)C3=NC=C(C=C3)C(C)C)C4CC4

>  <Isomeric SMILES>
CCS(=O)(=O)NCCOC1=NC(=NC(=C1OC2=CC=CC=C2OC)NS(=O)(=O)C3=NC=C(C=C3)C(C)C)C4CC4

>  <InChI Std. ID>
InChI=1S/C26H33N5O7S2/c1-5-39(32,33)28-14-15-37-26-23(38-21-9-7-6-8-20(21)36-4)25(29-24(30-26)18-10-11-18)31-40(34,35)22-13-12-19(16-27-22)17(2)3/h6-9,12-13,16-18,28H,5,10-11,14-15H2,1-4H3,(H,29,30,31)

>  <InChI Key>
GWBCKOWLDKFIHO-UHFFFAOYSA-N

