
 MLS000624282

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    5.6053    4.7238   -1.8683 C   0  0  0  0  0
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    4.6189    4.0024    0.7682 C   0  0  0  0  0
    6.4848    6.7924   -0.8709 C   0  0  0  0  0
    7.2505    6.9130   -1.8311 O   0  0  0  0  0
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    7.8127    8.9885    0.2468 S   0  0  0  0  0
    7.6037    9.7214   -1.3267 C   0  0  0  0  0
    6.4149   10.0156   -1.7386 N   0  0  0  0  0
    6.4094   10.5643   -2.9959 N   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000624282

>  <PubChem CID>
16194904

>  <Formula>
C19H21N7O3S

>  <Molecular Weight>
427.483000

>  <IUPAC Name>
ethyl 4-[2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]piperazine-1-carboxylate

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)N1CCN(CC1)C(=O)CSC2=NN3C(=NN=C3C4=CC=CC=N4)C=C2

>  <Isomeric SMILES>
CCOC(=O)N1CCN(CC1)C(=O)CSC2=NN3C(=NN=C3C4=CC=CC=N4)C=C2

>  <InChI Std. ID>
InChI=1S/C19H21N7O3S/c1-2-29-19(28)25-11-9-24(10-12-25)17(27)13-30-16-7-6-15-21-22-18(26(15)23-16)14-5-3-4-8-20-14/h3-8H,2,9-13H2,1H3

>  <InChI Key>
AHQLWEBMCWXDCA-UHFFFAOYSA-N

