
 SMR000109040

 35 37  0  0  0  0  0  0  0  0999 V2000
    5.3919   -0.8074    0.3023 C   0  0  0  0  0
    4.3582    0.1682    0.2866 O   0  0  0  0  0
    4.7328    1.4747    0.1599 C   0  0  0  0  0
    3.6630    2.3819    0.1059 C   0  0  0  0  0
    3.8804    3.7673   -0.0346 C   0  0  0  0  0
    5.1847    4.2622   -0.1102 C   0  0  0  0  0
    6.2209    3.3544   -0.0539 C   0  0  0  0  0
    6.0123    1.9943    0.0759 C   0  0  0  0  0
    7.1950    1.3166    0.0984 O   0  0  0  0  0
    8.1503    2.3848   -0.0415 C   0  0  0  0  0
    7.5407    3.6843   -0.1260 O   0  0  0  0  0
    2.7470    4.6881   -0.1252 C   0  0  0  0  0
    2.1420    5.2395    0.9365 C   0  0  0  0  0
    1.0172    6.1893    0.7159 C   0  0  0  0  0
    0.5333    6.5328   -0.3478 O   0  0  0  0  0
    0.4932    6.7515    2.2790 S   0  0  0  0  0
    1.7060    5.7339    3.0082 C   0  0  0  0  0
    2.4757    5.0209    2.2528 N   0  0  0  0  0
    1.8186    5.7505    4.7385 S   0  0  0  0  0
    2.5357    4.1111    5.0147 C   0  0  0  0  0
    2.6741    3.8866    6.4910 C   0  0  0  0  0
    2.0134    2.9492    7.1838 C   0  0  0  0  0
    4.9182   -1.7903    0.3886 H   0  0  0  0  0
    6.0426   -0.6809    1.1732 H   0  0  0  0  0
    5.9596   -0.7998   -0.6338 H   0  0  0  0  0
    2.6467    1.9972    0.1664 H   0  0  0  0  0
    5.3887    5.3227   -0.2156 H   0  0  0  0  0
    8.8251    2.3672    0.8214 H   0  0  0  0  0
    8.7383    2.2123   -0.9502 H   0  0  0  0  0
    2.4213    4.9223   -1.1372 H   0  0  0  0  0
    3.5247    4.0470    4.5501 H   0  0  0  0  0
    1.8908    3.3516    4.5592 H   0  0  0  0  0
    3.3776    4.5280    7.0194 H   0  0  0  0  0
    1.3036    2.2786    6.7097 H   0  0  0  0  0
    2.1680    2.8394    8.2532 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  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 26  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 20 32  1  0  0  0
 21 22  2  0  0  0
 21 33  1  0  0  0
 22 34  1  0  0  0
 22 35  1  0  0  0
M  END

>  <Chemical Name>
SMR000109040

>  <PubChem CID>
2297013

>  <Formula>
C15H13NO4S2

>  <Molecular Weight>
335.392000

>  <IUPAC Name>
(4Z)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=CC2=C1OCO2)C=C3C(=O)SC(=N3)SCC=C

>  <Isomeric SMILES>
COC1=CC(=CC2=C1OCO2)/C=C\3/C(=O)SC(=N3)SCC=C

>  <InChI Std. ID>
InChI=1S/C15H13NO4S2/c1-3-4-21-15-16-10(14(17)22-15)5-9-6-11(18-2)13-12(7-9)19-8-20-13/h3,5-7H,1,4,8H2,2H3/b10-5-

>  <InChI Key>
ABLYHHAPJOFYQH-YHYXMXQVSA-N

