
 CHEMBL368945

 77 82  0  0  0  0  0  0  0  0999 V2000
    9.0531    2.6928    4.5534 C   0  0  0  0  0
    8.5419    1.7882    3.4763 C   0  0  0  0  0
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    6.9289   -1.0970    0.3732 S   0  0  0  0  0
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   10.5778    1.7153   -2.9376 C   0  0  0  0  0
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    8.6482    2.4062    5.5299 H   0  0  0  0  0
    8.7503    3.7292    4.3698 H   0  0  0  0  0
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    8.4348    0.0168    4.7175 H   0  0  0  0  0
    7.6353    1.7600    0.2025 H   0  0  0  0  0
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    7.6313    0.1348   -1.4219 H   0  0  0  0  0
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    8.3340   -4.6250   -3.7989 H   0  0  0  0  0
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   12.3508   -6.0617   -3.0042 H   0  0  0  0  0
    9.1408   -5.6069   -8.2961 H   0  0  0  0  0
    8.4907   -7.1565   -7.7070 H   0  0  0  0  0
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   13.2124   -1.3166   -3.3331 H   0  0  0  0  0
   14.8829   -3.1432   -2.8398 H   0  0  0  0  0
   15.7162   -2.2470   -7.7461 H   0  0  0  0  0
   13.5379   -3.1841   -8.9595 H   0  0  0  0  0
   11.7080   -3.8683   -7.1888 H   0  0  0  0  0
   11.0195    2.8133    0.2668 H   0  0  0  0  0
   11.8375    4.8177   -0.9318 H   0  0  0  0  0
   11.8327    4.8592   -3.4113 H   0  0  0  0  0
   11.0287    2.9373   -4.6841 H   0  0  0  0  0
    9.9249    1.1667   -5.5943 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL368945

>  <PubChem CID>
44385412

>  <Formula>
C31H29N5O9S3

>  <Molecular Weight>
711.779000

>  <IUPAC Name>
N-[2-(1,3-benzodioxol-5-ylmethyl)-5-(2-methoxyphenoxy)-6-[2-(thiophen-2-ylsulfonylamino)ethoxy]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)CC3=CC4=C(C=C3)OCO4)OCCNS(=O)(=O)C5=CC=CS5)OC6=CC=CC=C6OC

>  <Isomeric SMILES>
CC1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)CC3=CC4=C(C=C3)OCO4)OCCNS(=O)(=O)C5=CC=CS5)OC6=CC=CC=C6OC

>  <InChI Std. ID>
InChI=1S/C31H29N5O9S3/c1-20-9-12-27(32-18-20)47(37,38)36-30-29(45-24-7-4-3-6-22(24)41-2)31(42-14-13-33-48(39,40)28-8-5-15-46-28)35-26(34-30)17-21-10-11-23-25(16-21)44-19-43-23/h3-12,15-16,18,33H,13-14,17,19H2,1-2H3,(H,34,35,36)

>  <InChI Key>
AREIPMZPPUMZCQ-UHFFFAOYSA-N

