
 868968-75-6

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    3.5213   -0.0280    1.5580 O   0  0  0  0  0
    4.0403    1.2217    1.7824 C   0  0  0  0  0
    4.3555    1.9759    0.6374 C   0  0  0  0  0
    4.9061    3.2587    0.7756 C   0  0  0  0  0
    5.1169    3.8180    2.0388 C   0  0  0  0  0
    4.7906    3.0647    3.1705 C   0  0  0  0  0
    4.2606    1.7753    3.0454 C   0  0  0  0  0
    5.6451    5.1123    2.2544 N   0  0  0  0  0
    5.9837    6.0479    1.2884 C   0  0  0  0  0
    5.8628    5.9006    0.0747 O   0  0  0  0  0
    6.5002    7.3586    1.8701 C   0  0  0  0  0
    5.5475    8.7588    1.2086 S   0  0  0  0  0
    3.9903    8.3599    1.8878 C   0  0  0  0  0
    3.7700    8.6624    3.1249 N   0  0  0  0  0
    2.4949    8.3571    3.5287 N   0  0  0  0  0
    1.5163    7.7495    2.7617 C   0  0  0  0  0
    0.4219    7.6066    3.4691 N   0  0  0  0  0
    0.6650    8.1250    4.7165 N   0  0  0  0  0
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    2.5301    9.1839    5.9523 C   0  0  0  0  0
    3.8277    9.6877    5.9982 C   0  0  0  0  0
    4.4167   10.2152    7.1042 N   0  0  0  0  0
    3.6724   10.2618    8.2274 C   0  0  0  0  0
    2.3689    9.8080    8.2964 C   0  0  0  0  0
    1.7979    9.2655    7.1458 C   0  0  0  0  0
    1.8364    7.4030    1.4307 C   0  0  0  0  0
    3.0511    7.7009    0.9504 C   0  0  0  0  0
    4.1053    1.3727   -0.5720 O   0  0  0  0  0
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    4.9402    3.4638    4.1707 H   0  0  0  0  0
    4.0266    1.2316    3.9546 H   0  0  0  0  0
    5.7690    5.3752    3.2253 H   0  0  0  0  0
    7.5495    7.4672    1.5792 H   0  0  0  0  0
    6.4514    7.3673    2.9629 H   0  0  0  0  0
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    3.5241    3.0951   -1.6071 H   0  0  0  0  0
    3.7107    1.6211   -2.5594 H   0  0  0  0  0
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M  END

>  <Chemical Name>
868968-75-6

>  <PubChem CID>
16825458

>  <Formula>
C20H18N6O3S

>  <Molecular Weight>
422.463000

>  <IUPAC Name>
N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C(C=C1)NC(=O)CSC2=NN3C(=NN=C3C4=CN=CC=C4)C=C2)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)NC(=O)CSC2=NN3C(=NN=C3C4=CN=CC=C4)C=C2)OC

>  <InChI Std. ID>
InChI=1S/C20H18N6O3S/c1-28-15-6-5-14(10-16(15)29-2)22-18(27)12-30-19-8-7-17-23-24-20(26(17)25-19)13-4-3-9-21-11-13/h3-11H,12H2,1-2H3,(H,22,27)

>  <InChI Key>
ABSPPERXNFIADP-UHFFFAOYSA-N

