Molecule Editor

Molecule ID: FYI-1015318 Edit

Molecule Structure InChIKey: QXMHCVFPDTVOHH-SOFGYWHQSA-N

Molecule Structure SMILES String: CS(=O)(=O)Nc1ccc(NC/C(C=O)=C\O)c(S(=O)=O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1015318
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988    3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    2.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699    4.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    5.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    4.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    6.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    6.7528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    6.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    7.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    7.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446    8.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    7.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7525   10.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441   10.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    6.5654    0.0000 O   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  2  2  0  0  0  0
  5  2  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
 10 13  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015318-3D
FYIcenter.com

 35 35  0  0  0  0  0  0  0  0999 V2000
    2.6371   -2.4542   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -0.8808   -0.8708 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -0.2602   -1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.1889   -0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -1.3460    0.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811   -1.5642    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336   -0.5224    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9838   -0.7949    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305   -2.0972    1.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9058   -2.1699    1.7795 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7529   -3.2181    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9664   -2.6566    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8280   -3.6865   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5446   -4.8763   -0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3400   -1.3808    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6363   -0.3112    0.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6166   -3.1395    1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122   -4.8704    1.3537 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8444   -5.0411    2.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -5.6343    1.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664   -2.8623    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -2.2664   -2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -2.9587   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5510   -3.0504   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -0.7935    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.5014    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6276    0.0458    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9910   -2.2373    2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2074   -3.7619    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666   -3.9128    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7293   -3.3141   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2278   -1.0372   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8174   -0.6771    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7579   -5.1899    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -3.6687    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
$$$$