
 CHEMBL367958

 79 82  0  0  0  0  0  0  0  0999 V2000
    4.3211    6.7429    6.4327 C   0  0  0  0  0
    5.0164    5.6692    5.6194 C   0  0  0  0  0
    6.7974    5.8124    5.7438 S   0  0  0  0  0
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    7.3162    4.4939    4.8468 N   0  0  0  0  0
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    7.9266    3.3397    2.7731 C   0  0  0  0  0
    7.7831    3.3146    1.3518 O   0  0  0  0  0
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    8.9605    5.1555    0.6260 N   0  0  0  0  0
   10.0344    5.6789    0.0165 C   0  0  0  0  0
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   12.6838    4.7281   -4.4635 N   0  0  0  0  0
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   14.2813    6.5130   -4.0581 C   0  0  0  0  0
   14.4113    6.0880   -2.7289 C   0  0  0  0  0
   13.6912    4.9879   -2.2712 C   0  0  0  0  0
   15.0490    7.7264   -4.5415 C   0  0  0  0  0
   15.5980    7.5813   -5.9641 C   0  0  0  0  0
   14.1840    8.9828   -4.4233 C   0  0  0  0  0
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   11.5168    7.5617    0.0031 C   0  0  0  0  0
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   10.6531    9.7909    0.5716 O   0  0  0  0  0
    9.3087    9.3341    0.3471 C   0  0  0  0  0
    9.1600    7.8373    0.6643 C   0  0  0  0  0
    3.2354    6.6186    6.3774 H   0  0  0  0  0
    4.5712    7.7407    6.0586 H   0  0  0  0  0
    4.6171    6.6971    7.4856 H   0  0  0  0  0
    4.7405    5.7561    4.5656 H   0  0  0  0  0
    4.7423    4.6769    5.9907 H   0  0  0  0  0
    7.1638    3.6024    5.3182 H   0  0  0  0  0
    7.5800    5.4622    2.9813 H   0  0  0  0  0
    6.1213    4.4701    3.0989 H   0  0  0  0  0
    7.4861    2.4075    3.1478 H   0  0  0  0  0
    8.9736    3.3332    3.0999 H   0  0  0  0  0
   10.2296   -0.8170    0.0704 H   0  0  0  0  0
   11.9743   -2.2453    1.0889 H   0  0  0  0  0
   13.5069   -1.3018    2.7952 H   0  0  0  0  0
   13.2897    1.0253    3.5091 H   0  0  0  0  0
   12.6741    3.1152    4.1966 H   0  0  0  0  0
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   13.4622    3.3386    2.5858 H   0  0  0  0  0
   12.0959    1.9042   -0.7119 H   0  0  0  0  0
   13.2301    6.0739   -5.9078 H   0  0  0  0  0
   15.0721    6.6136   -2.0434 H   0  0  0  0  0
   13.7915    4.6533   -1.2459 H   0  0  0  0  0
   15.9216    7.8570   -3.8871 H   0  0  0  0  0
   14.7999    7.5473   -6.7132 H   0  0  0  0  0
   16.1954    6.6683   -6.0637 H   0  0  0  0  0
   16.2425    8.4316   -6.2130 H   0  0  0  0  0
   13.2907    8.9178   -5.0546 H   0  0  0  0  0
   14.7478    9.8718   -4.7257 H   0  0  0  0  0
   13.8503    9.1351   -3.3905 H   0  0  0  0  0
   12.1908    7.0720   -0.7067 H   0  0  0  0  0
   11.8837    7.3719    1.0205 H   0  0  0  0  0
   12.5696    9.4518   -0.0789 H   0  0  0  0  0
   11.3223    9.2857   -1.3225 H   0  0  0  0  0
    8.6466    9.9194    0.9928 H   0  0  0  0  0
    9.0322    9.5448   -0.6933 H   0  0  0  0  0
    9.3336    7.6784    1.7365 H   0  0  0  0  0
    8.1329    7.5383    0.4228 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL367958

>  <PubChem CID>
9830773

>  <Formula>
C27H36N6O8S2

>  <Molecular Weight>
636.739000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCS(=O)(=O)NCCOC1=NC(=NC(=C1OC2=CC=CC=C2OC)NS(=O)(=O)C3=NC=C(C=C3)C(C)C)N4CCOCC4

>  <Isomeric SMILES>
CCS(=O)(=O)NCCOC1=NC(=NC(=C1OC2=CC=CC=C2OC)NS(=O)(=O)C3=NC=C(C=C3)C(C)C)N4CCOCC4

>  <InChI Std. ID>
InChI=1S/C27H36N6O8S2/c1-5-42(34,35)29-12-15-40-26-24(41-22-9-7-6-8-21(22)38-4)25(30-27(31-26)33-13-16-39-17-14-33)32-43(36,37)23-11-10-20(18-28-23)19(2)3/h6-11,18-19,29H,5,12-17H2,1-4H3,(H,30,31,32)

>  <InChI Key>
DNIIBGYNGASUDE-UHFFFAOYSA-N

