
 MLS000109191

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    5.4909    3.3436   -0.0096 C   0  0  0  0  0
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    7.3091   -1.2072   -0.1284 N   0  0  0  0  0
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    4.4597   -5.7852    1.9374 N   0  0  0  0  0
    3.1859   -6.2075    2.1966 C   0  0  0  0  0
    2.1546   -5.5642    2.2421 O   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000109191

>  <PubChem CID>
2876123

>  <Formula>
C21H15N5O2S

>  <Molecular Weight>
401.444000

>  <IUPAC Name>
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C=CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCN4C(=O)C5=CC=CC=C5C4=O

>  <Isomeric SMILES>
C=CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCN4C(=O)C5=CC=CC=C5C4=O

>  <InChI Std. ID>
InChI=1S/C21H15N5O2S/c1-2-11-25-16-10-6-5-9-15(16)17-18(25)22-21(24-23-17)29-12-26-19(27)13-7-3-4-8-14(13)20(26)28/h2-10H,1,11-12H2

>  <InChI Key>
ABYATXRNYMANLA-UHFFFAOYSA-N

