
 MLS000045459

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    3.4678    1.6941   -1.1515 C   0  0  0  0  0
    4.0891    2.9256   -1.4280 C   0  0  0  0  0
    4.1897    3.9049   -0.4209 C   0  0  0  0  0
    3.6109    3.6402    0.8323 C   0  0  0  0  0
    2.9784    2.4239    1.0898 C   0  0  0  0  0
    4.8318    5.2008   -0.6096 C   0  0  0  0  0
    4.5979    6.3408    0.0090 N   0  0  0  0  0
    5.5169    7.2430   -0.4782 N   0  0  0  0  0
    6.2680    6.5944   -1.3424 C   0  0  0  0  0
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    7.3189    6.9708   -2.0881 N   0  0  0  0  0
    7.9350    8.1722   -2.1599 C   0  0  0  0  0
    8.9961    8.3401   -2.9172 N   0  0  0  0  0
    9.4813    9.6458   -2.8446 C   0  0  0  0  0
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   10.9344   11.5528   -3.3033 C   0  0  0  0  0
   10.1744   12.3554   -2.4608 C   0  0  0  0  0
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    2.5424    2.2402    2.0690 H   0  0  0  0  0
    7.7361    6.2473   -2.6589 H   0  0  0  0  0
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    4.3522    3.1353   -4.6765 H   0  0  0  0  0
    2.9292    2.6655   -3.7373 H   0  0  0  0  0
    4.3498    1.5596   -3.8769 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000045459

>  <PubChem CID>
3237187

>  <Formula>
C18H16N4O4S

>  <Molecular Weight>
384.410000

>  <IUPAC Name>
5-(2,4-dimethoxyphenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC(=C(C=C1)C2=NN=C(O2)NC3=NC4=C(C=CC=C4S3)OC)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)C2=NN=C(O2)NC3=NC4=C(C=CC=C4S3)OC)OC

>  <InChI Std. ID>
InChI=1S/C18H16N4O4S/c1-23-10-7-8-11(13(9-10)25-3)16-21-22-17(26-16)20-18-19-15-12(24-2)5-4-6-14(15)27-18/h4-9H,1-3H3,(H,19,20,22)

>  <InChI Key>
AUCYWRZTWZBNSJ-UHFFFAOYSA-N

