
 MLS000936813

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    6.6315    4.5066   -4.7928 C   0  0  0  0  0
    7.0149    3.3785   -4.2396 N   0  0  0  0  0
    6.6649    3.4187   -2.9149 N   0  0  0  0  0
    6.0924    4.5833   -2.6631 C   0  0  0  0  0
    5.6205    5.0255   -1.3223 C   0  0  0  0  0
    6.4684    4.4604   -0.1710 C   0  0  0  0  0
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    8.2606    6.8538    1.1874 N   0  0  0  0  0
    8.2213    8.2737    1.4896 C   0  0  0  0  0
    8.9426    8.6213    2.7950 C   0  0  0  0  0
    8.3642    7.9315    4.0112 C   0  0  0  0  0
    9.1437    7.0222    4.7425 C   0  0  0  0  0
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    7.7154    5.3906    8.5227 O   0  0  0  0  0
    5.5081    6.5805    8.1657 O   0  0  0  0  0
    5.9841    4.4212    7.0053 N   0  0  0  0  0
    8.0498    3.2835   -6.6099 H   0  0  0  0  0
    8.0484    4.6309   -7.7698 H   0  0  0  0  0
    6.6452    3.5406   -7.6882 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000936813

>  <PubChem CID>
16805712

>  <Formula>
C20H22N6O4S2

>  <Molecular Weight>
474.554000

>  <IUPAC Name>


>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1C(=O)C2=C(C=CS2)N3C1=NN=C3CCCC(=O)NCCC4=CC=C(C=C4)S(=O)(=O)N

>  <Isomeric SMILES>
CN1C(=O)C2=C(C=CS2)N3C1=NN=C3CCCC(=O)NCCC4=CC=C(C=C4)S(=O)(=O)N

>  <InChI Std. ID>
InChI=1S/C20H22N6O4S2/c1-25-19(28)18-15(10-12-31-18)26-16(23-24-20(25)26)3-2-4-17(27)22-11-9-13-5-7-14(8-6-13)32(21,29)30/h5-8,10,12H,2-4,9,11H2,1H3,(H,22,27)(H2,21,29,30)

>  <InChI Key>
AYLJCAPKJMBZTO-UHFFFAOYSA-N

