
 MLS000684722

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.4909    0.3115    1.5978 C   0  0  0  0  0
    1.8875    0.2561    1.8587 O   0  0  0  0  0
    2.6631    1.2179    1.2745 C   0  0  0  0  0
    4.0291    1.1058    1.5269 C   0  0  0  0  0
    4.9372    2.0204    0.9811 C   0  0  0  0  0
    4.4991    3.0833    0.1851 C   0  0  0  0  0
    3.1216    3.1841   -0.0618 C   0  0  0  0  0
    2.2108    2.2631    0.4733 C   0  0  0  0  0
    5.3622    4.0053   -0.4319 N   0  0  0  0  0
    6.6767    3.8628   -0.7234 C   0  0  0  0  0
    7.4217    2.7974   -0.5361 N   0  0  0  0  0
    8.6988    2.9953   -1.0238 C   0  0  0  0  0
    8.9378    4.2498   -1.5777 C   0  0  0  0  0
    7.5001    5.1844   -1.4742 S   0  0  0  0  0
   10.1888    4.5957   -2.1143 C   0  0  0  0  0
   11.2190    3.6467   -2.0921 C   0  0  0  0  0
   10.9956    2.3847   -1.5476 C   0  0  0  0  0
    9.7442    2.0521   -1.0107 C   0  0  0  0  0
   12.3951    4.0853   -2.6389 O   0  0  0  0  0
   13.4937    3.1820   -2.6179 C   0  0  0  0  0
    0.0171   -0.5158    2.1348 H   0  0  0  0  0
    0.2839    0.1784    0.5307 H   0  0  0  0  0
    0.0554    1.2435    1.9722 H   0  0  0  0  0
    4.3983    0.2956    2.1506 H   0  0  0  0  0
    5.9931    1.8925    1.2069 H   0  0  0  0  0
    2.7385    3.9781   -0.6977 H   0  0  0  0  0
    1.1599    2.3898    0.2359 H   0  0  0  0  0
    4.9122    4.8518   -0.7532 H   0  0  0  0  0
   10.3571    5.5794   -2.5420 H   0  0  0  0  0
   11.7708    1.6257   -1.5222 H   0  0  0  0  0
    9.5679    1.0680   -0.5867 H   0  0  0  0  0
   14.3565    3.6951   -3.0530 H   0  0  0  0  0
   13.2868    2.2982   -3.2302 H   0  0  0  0  0
   13.7565    2.9013   -1.5927 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 18  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
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 15 16  2  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 30  1  0  0  0
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 20 33  1  0  0  0
 20 34  1  0  0  0
M  END

>  <Chemical Name>
MLS000684722

>  <PubChem CID>
7086348

>  <Formula>
C15H14N2O2S

>  <Molecular Weight>
286.349000

>  <IUPAC Name>
6-methoxy-N-(4-methoxyphenyl)-1,3-benzothiazol-2-amine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC2=NC3=C(S2)C=C(C=C3)OC

>  <Isomeric SMILES>
COC1=CC=C(C=C1)NC2=NC3=C(S2)C=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C15H14N2O2S/c1-18-11-5-3-10(4-6-11)16-15-17-13-8-7-12(19-2)9-14(13)20-15/h3-9H,1-2H3,(H,16,17)

>  <InChI Key>
AAGXTXFBDCMMIQ-UHFFFAOYSA-N

