Molecule Editor

Molecule ID: FYI-1015678 Edit

Molecule Structure InChIKey: XYOFJNVXEBHJEA-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccnc(CS)c1OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1015678
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015678-3D
FYIcenter.com

 23 23  0     0  0  0  0  0  0999 V2000
    3.3996   -0.0391   -1.2377 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305   -1.7811   -0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -0.7631   -0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    1.7576    0.4384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -0.4549   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    0.4298    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    0.0559   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -0.0677    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    1.4166    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    2.2176    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -2.6142    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387   -0.1575   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    0.5746    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876   -1.0766    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    1.9023    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    3.2856    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -3.5617    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -2.8166    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -2.1571    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -0.9539   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    0.5630   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339    0.2816    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755   -0.4903   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
$$$$