
 MLS000531878

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    4.9468    6.2395    1.8781 N   0  0  0  0  0
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    5.9335    6.5396   -0.3025 C   0  0  0  0  0
    6.9683    5.7404    0.1443 C   0  0  0  0  0
    7.0193    5.1953    1.3999 N   0  0  0  0  0
    8.1817    5.4201   -0.6905 C   0  0  0  0  0
    8.3606    5.9395   -1.7814 O   0  0  0  0  0
    9.0501    4.5384   -0.0626 N   0  0  0  0  0
   10.3566    4.1942   -0.4554 C   0  0  0  0  0
   10.9472    4.6224   -1.6488 C   0  0  0  0  0
   12.3013    4.3845   -1.8972 C   0  0  0  0  0
   13.0655    3.7225   -0.9379 C   0  0  0  0  0
   12.4655    3.1876    0.2046 C   0  0  0  0  0
   11.1125    3.4317    0.4452 C   0  0  0  0  0
   14.8331    3.6305   -1.1242 S   0  0  0  0  0
   15.2959    2.5224   -0.3153 O   0  0  0  0  0
   15.1378    3.7092   -2.5365 O   0  0  0  0  0
   15.3581    5.0729   -0.3811 N   0  0  0  0  0
   15.0419    5.2175    1.0717 C   0  0  0  0  0
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    9.6324    4.4267    7.1197 H   0  0  0  0  0
    9.7624    5.8319    6.0476 H   0  0  0  0  0
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    7.3847    5.2069    6.4126 H   0  0  0  0  0
    7.7181    3.5621    5.8540 H   0  0  0  0  0
    8.3774    4.4680    3.6007 H   0  0  0  0  0
    7.9990    6.1117    4.1593 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000531878

>  <PubChem CID>
2983586

>  <Formula>
C20H25ClN4O4S2

>  <Molecular Weight>
485.014000

>  <IUPAC Name>
5-chloro-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-propylsulfanylpyrimidine-4-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCSC1=NC=C(C(=N1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CC(OC(C3)C)C)Cl

>  <Isomeric SMILES>
CCCSC1=NC=C(C(=N1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CC(OC(C3)C)C)Cl

>  <InChI Std. ID>
InChI=1S/C20H25ClN4O4S2/c1-4-9-30-20-22-10-17(21)18(24-20)19(26)23-15-5-7-16(8-6-15)31(27,28)25-11-13(2)29-14(3)12-25/h5-8,10,13-14H,4,9,11-12H2,1-3H3,(H,23,26)

>  <InChI Key>
CHNIQWINVIPUAO-UHFFFAOYSA-N

