Molecule Editor

Molecule ID: FYI-1015639 Edit

Molecule Structure InChIKey: QWIHWDJRZKIJCG-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NC(=S)Nc1ccccc1N(O)O)c2ccccc2COc3ccc(Cl)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1015639
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  2  0  0  0  0
 30 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015639-3D
FYIcenter.com

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.6702    1.1297   -0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    0.1206    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699   -0.1130    0.1209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624    0.5466   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    1.6450   -1.8156 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    0.1965   -0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    0.3753   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708    0.0696   -1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174    0.2157   -2.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036    0.6292   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449    0.8797   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    0.7712    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630    1.0903    1.5852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    1.4126    2.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273    1.2853    2.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -0.9070    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362   -2.2702    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -3.2543    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -2.8895    1.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -1.5399    1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348   -0.5294    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    0.9096    1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807    1.3947    0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789    2.6941    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    3.5525    2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    4.8586    2.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817    5.3050    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4986    6.9125    1.3126 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    4.4592    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    3.1576    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -0.9402    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    0.2535    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -0.3041   -2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -0.0026   -3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2772    0.7493   -2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236    1.1753    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2205    2.2093    1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    2.2484    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -2.5856   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -4.3073    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -3.6526    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672   -1.2721    2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    0.9262    2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    1.5404    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    3.2407    2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    5.5171    3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9701    4.8087   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0801    2.5019   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  2  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
$$$$