Molecule Editor

Molecule ID: FYI-1015294 Edit

Molecule Structure InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N

Molecule Structure SMILES String: COC(=O)[C@H](c1ccccc1Cl)N3CCc2sccc2C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1015294
FYIcenter.com

 21 23  0  0  1  0  0  0  0  0999 V2000
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
  5 13  1  1  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015294-3D
FYIcenter.com

 37 39  0     1  0  0  0  0  0999 V2000
    3.1828    0.3367   -2.3503 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660   -0.0390    0.3676 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -2.0054    1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -2.8681   -0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -0.5183   -0.1523 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3355   -1.6995   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    0.7407   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -0.6203   -0.6073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7334   -1.7163    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    0.7905   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -0.3502    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.5352   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    1.9502   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.9665   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467    1.6422    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    1.0167   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    1.0911    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    2.0831   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580    2.1576    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    2.6536    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -3.2141    1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -2.6510   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -1.7067   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825    0.8064   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.6407   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -0.6271   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -2.0285    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -2.4443   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    2.9591   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777    2.3239    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    0.7146    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    2.4811   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    2.5967    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    3.4827    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -3.1132    2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -3.3722    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -4.0632    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
$$$$