
 MLS000696689

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    6.5257    1.9346   -1.4828 C   0  0  0  0  0
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    4.4204    6.2066   -0.3435 C   0  0  0  0  0
    3.5322    5.8133    0.4129 O   0  0  0  0  0
    4.4794    7.6735   -0.7110 C   0  0  0  0  0
    6.1606    8.3399   -0.9255 S   0  0  0  0  0
    5.7181   10.0189   -1.3425 C   0  0  0  0  0
    4.4082   10.3200   -1.4348 N   0  0  0  0  0
    4.0005   11.5766   -1.7997 N   0  0  0  0  0
    4.9068   12.5438   -2.0689 C   0  0  0  0  0
    6.2650   12.2652   -1.9596 C   0  0  0  0  0
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    4.3633   13.8415   -2.5076 C   0  0  0  0  0
    3.0744   13.9522   -3.0395 C   0  0  0  0  0
    2.6066   15.1940   -3.4591 C   0  0  0  0  0
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    1.7990    2.0335   -1.5094 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000696689

>  <PubChem CID>
12006154

>  <Formula>
C19H18N4O3S

>  <Molecular Weight>
382.438000

>  <IUPAC Name>
N-(3,4-dimethoxyphenyl)-2-(6-pyridin-2-ylpyridazin-3-yl)sulfanylacetamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(C=C2)C3=CC=CC=N3)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(C=C2)C3=CC=CC=N3)OC

>  <InChI Std. ID>
InChI=1S/C19H18N4O3S/c1-25-16-8-6-13(11-17(16)26-2)21-18(24)12-27-19-9-7-15(22-23-19)14-5-3-4-10-20-14/h3-11H,12H2,1-2H3,(H,21,24)

>  <InChI Key>
FPWPWYBWMYTWFT-UHFFFAOYSA-N

