
 MLS000333603

 39 41  0  0  0  0  0  0  0  0999 V2000
    4.0814   -0.0331    5.1711 C   0  0  0  0  0
    4.9844    0.2397    4.2205 C   0  0  0  0  0
    5.6077    1.5833    3.9893 C   0  0  0  0  0
    5.0757    2.0853    2.7653 O   0  0  0  0  0
    5.7952    3.0716    2.1522 C   0  0  0  0  0
    6.7129    3.9168    2.7770 C   0  0  0  0  0
    7.4488    4.8334    2.0187 C   0  0  0  0  0
    7.2631    4.9116    0.6352 C   0  0  0  0  0
    6.2921    4.1124    0.0231 C   0  0  0  0  0
    5.5590    3.2010    0.7829 C   0  0  0  0  0
    8.1620    5.7060   -0.2063 C   0  0  0  0  0
    9.3681    5.2565   -0.5817 C   0  0  0  0  0
   10.2093    5.9320   -1.6033 C   0  0  0  0  0
    9.9896    7.0326   -2.0877 O   0  0  0  0  0
   11.2246    5.0962   -1.9775 N   0  0  0  0  0
   11.2698    3.8587   -1.4172 C   0  0  0  0  0
   12.0829    2.9712   -1.8749 N   0  0  0  0  0
   12.1462    1.6629   -1.3576 C   0  0  0  0  0
   11.0511    0.8169   -1.1634 C   0  0  0  0  0
   11.1217   -0.4555   -0.6939 N   0  0  0  0  0
   12.3567   -0.9333   -0.4423 C   0  0  0  0  0
   13.5154   -0.2036   -0.6467 C   0  0  0  0  0
   13.4011    1.1075   -1.1103 C   0  0  0  0  0
   10.1117    3.7650   -0.1242 S   0  0  0  0  0
    3.6693   -1.0317    5.2723 H   0  0  0  0  0
    3.7160    0.7330    5.8465 H   0  0  0  0  0
    5.3070   -0.5552    3.5516 H   0  0  0  0  0
    6.6952    1.4458    3.9306 H   0  0  0  0  0
    5.3715    2.2755    4.8052 H   0  0  0  0  0
    6.8936    3.8694    3.8458 H   0  0  0  0  0
    8.1977    5.4506    2.5093 H   0  0  0  0  0
    6.1315    4.1549   -1.0516 H   0  0  0  0  0
    4.8305    2.5553    0.2985 H   0  0  0  0  0
    7.7597    6.6341   -0.6043 H   0  0  0  0  0
   11.8387    5.3385   -2.7378 H   0  0  0  0  0
   10.0406    1.1412   -1.3930 H   0  0  0  0  0
   12.3927   -1.9538   -0.0720 H   0  0  0  0  0
   14.4870   -0.6456   -0.4576 H   0  0  0  0  0
   14.2956    1.6955   -1.2948 H   0  0  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 24  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
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 22 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
MLS000333603

>  <PubChem CID>
135538580

>  <Formula>
C18H15N3O2S

>  <Molecular Weight>
337.397000

>  <IUPAC Name>
(5Z)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C=CCOC1=CC=C(C=C1)C=C2C(=O)NC(=NC3=CN=CC=C3)S2

>  <Isomeric SMILES>
C=CCOC1=CC=C(C=C1)/C=C\2/C(=O)NC(=NC3=CN=CC=C3)S2

>  <InChI Std. ID>
InChI=1S/C18H15N3O2S/c1-2-10-23-15-7-5-13(6-8-15)11-16-17(22)21-18(24-16)20-14-4-3-9-19-12-14/h2-9,11-12H,1,10H2,(H,20,21,22)/b16-11-

>  <InChI Key>
ACUYNBKYLPUVPS-WJDWOHSUSA-N

