
 cid_657898

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.2201   -0.5871   -0.1973 C   0  0  0  0  0
    2.3379    0.4187    0.0250 C   0  0  0  0  0
    3.5713   -0.2969    0.0379 O   0  0  0  0  0
    4.7256    0.4235   -0.1294 C   0  0  0  0  0
    4.9599    1.7637    0.1979 C   0  0  0  0  0
    6.2199    2.3258   -0.0710 C   0  0  0  0  0
    7.2881    1.5622   -0.5810 C   0  0  0  0  0
    7.0531    0.2100   -0.8438 C   0  0  0  0  0
    5.7858   -0.3428   -0.6269 C   0  0  0  0  0
    8.6392    2.2500   -0.7891 C   0  0  0  0  0
    9.7537    1.8204    0.1966 C   0  0  0  0  0
   10.3008    0.4560   -0.1191 C   0  0  0  0  0
   10.3472   -0.5238    0.7172 N   0  0  0  0  0
   10.9857    0.1999   -1.6998 S   0  0  0  0  0
    9.6833    0.8742   -2.6542 C   0  0  0  0  0
    9.2842    0.1882   -3.6714 N   0  0  0  0  0
    9.0928    2.2082   -2.2649 C   0  0  0  0  0
   10.0790    3.2732   -2.5356 C   0  0  0  0  0
   10.8551    4.1121   -2.6855 N   0  0  0  0  0
    9.3179    1.9645    1.5940 C   0  0  0  0  0
    8.9551    2.1819    2.6782 N   0  0  0  0  0
    3.9554    2.5051    0.7627 O   0  0  0  0  0
    4.3780    3.4641    1.7313 C   0  0  0  0  0
    0.2513   -0.0860   -0.2811 H   0  0  0  0  0
    1.1741   -1.2989    0.6352 H   0  0  0  0  0
    1.3963   -1.1740   -1.1057 H   0  0  0  0  0
    2.1742    0.9057    0.9915 H   0  0  0  0  0
    2.3167    1.1549   -0.7875 H   0  0  0  0  0
    6.3786    3.3811    0.1375 H   0  0  0  0  0
    7.8222   -0.4633   -1.2110 H   0  0  0  0  0
    5.6186   -1.3969   -0.8447 H   0  0  0  0  0
    8.4590    3.3149   -0.5672 H   0  0  0  0  0
   10.6006    2.5108    0.0739 H   0  0  0  0  0
   10.8030   -1.3276    0.2633 H   0  0  0  0  0
    8.5307    0.6488   -4.1892 H   0  0  0  0  0
    8.2230    2.3974   -2.9076 H   0  0  0  0  0
    3.5391    3.6566    2.4062 H   0  0  0  0  0
    4.6331    4.4068    1.2353 H   0  0  0  0  0
    5.2192    3.1075    2.3381 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  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
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 31  1  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 11 33  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  3  0  0  0
 20 21  3  0  0  0
 22 23  1  0  0  0
 23 37  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
cid_657898

>  <PubChem CID>
91896778

>  <Formula>
C16H16N4O2S

>  <Molecular Weight>
328.390000

>  <IUPAC Name>
4-(4-ethoxy-3-methoxyphenyl)-2,6-diiminothiane-3,5-dicarbonitrile

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC1=C(C=C(C=C1)C2C(C(=N)SC(=N)C2C#N)C#N)OC

>  <Isomeric SMILES>
CCOC1=C(C=C(C=C1)C2C(C(=N)SC(=N)C2C#N)C#N)OC

>  <InChI Std. ID>
InChI=1S/C16H16N4O2S/c1-3-22-12-5-4-9(6-13(12)21-2)14-10(7-17)15(19)23-16(20)11(14)8-18/h4-6,10-11,14,19-20H,3H2,1-2H3

>  <InChI Key>
CNFQHWNHJOBHKT-UHFFFAOYSA-N

