
 MLS000084541

 39 41  0  0  0  0  0  0  0  0999 V2000
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   -1.2244    3.5048    3.0716 N   0  0  0  0  0
   -0.6976    2.8382    2.0062 C   0  0  0  0  0
   -1.6801    2.4197    1.2432 N   0  0  0  0  0
   -2.8353    2.8465    1.8563 N   0  0  0  0  0
   -2.5667    3.5118    2.9729 N   0  0  0  0  0
    0.9915    2.6468    1.7137 S   0  0  0  0  0
    1.0808    3.3110    0.0147 C   0  0  0  0  0
    0.7515    4.7830   -0.0410 C   0  0  0  0  0
   -0.5121    5.1319   -0.2634 N   0  0  0  0  0
   -0.7541    6.4297   -0.2424 C   0  0  0  0  0
    0.1504    7.3687   -0.0149 N   0  0  0  0  0
    1.3888    6.9359    0.2022 C   0  0  0  0  0
    1.7271    5.6492    0.2154 N   0  0  0  0  0
    2.3558    7.9224    0.3852 N   0  0  0  0  0
    3.6992    7.8508    0.7670 C   0  0  0  0  0
    4.2364    6.7680    1.4688 C   0  0  0  0  0
    5.5994    6.7096    1.7760 C   0  0  0  0  0
    6.4646    7.7228    1.3682 C   0  0  0  0  0
    5.9493    8.8034    0.6569 C   0  0  0  0  0
    4.5792    8.8641    0.3621 C   0  0  0  0  0
    7.7710    7.5348    1.7222 O   0  0  0  0  0
    8.7023    8.5168    1.2884 C   0  0  0  0  0
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    1.9775    8.8340    0.1758 H   0  0  0  0  0
    3.6009    5.9554    1.8090 H   0  0  0  0  0
    5.9867    5.8599    2.3325 H   0  0  0  0  0
    6.5819    9.6121    0.3072 H   0  0  0  0  0
    4.2090    9.7095   -0.2132 H   0  0  0  0  0
    9.6933    8.2156    1.6415 H   0  0  0  0  0
    8.4761    9.4949    1.7251 H   0  0  0  0  0
    8.7398    8.5697    0.1952 H   0  0  0  0  0
   -2.2419    7.7015    0.0482 H   0  0  0  0  0
   -2.6842    6.0527   -0.1826 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000084541

>  <PubChem CID>
666200

>  <Formula>
C13H15N9OS

>  <Molecular Weight>
345.385000

>  <IUPAC Name>
2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN1C(=NN=N1)SCC2=NC(=NC(=N2)NC3=CC=C(C=C3)OC)N

>  <Isomeric SMILES>
CN1C(=NN=N1)SCC2=NC(=NC(=N2)NC3=CC=C(C=C3)OC)N

>  <InChI Std. ID>
InChI=1S/C13H15N9OS/c1-22-13(19-20-21-22)24-7-10-16-11(14)18-12(17-10)15-8-3-5-9(23-2)6-4-8/h3-6H,7H2,1-2H3,(H3,14,15,16,17,18)

>  <InChI Key>
BMCWMYPABJUJAZ-UHFFFAOYSA-N

