Molecule FYI-1002866

A

Molecule Summary:

ID: FYI-1002866
Names:
InChIKey: AZHHAHHRNOQVSO-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(Cl)cc1Cl

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002866 Edit

Molecule Structure InChIKey: AZHHAHHRNOQVSO-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(Cl)cc1Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002866
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    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
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  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  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 19  1  0  0  0  0
 20  5  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002866-3D
FYIcenter.com

 33 33  0     0  0  0  0  0  0999 V2000
    1.7741   -3.8288   -0.0506 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9290    0.5012   -0.1152 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    2.4120    0.1438 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -2.6056    1.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    2.9288    0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    2.7587    0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    2.6475   -0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    1.0097    1.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -1.4449   -0.7983 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    2.7933   -1.5176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -0.9538   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376   -1.8802   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -1.2903    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    0.6649    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296    0.4764   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.0962    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -1.8499    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -2.1082    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -0.1531   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -1.5396   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    1.3658    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -0.9245    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887   -1.3838   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -1.9267   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -2.8935   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330    0.4585   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    0.9339   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451   -0.8131   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532    0.7243    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -2.1781   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    3.1270   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    3.2445   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619    3.2323    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 17  2  0  0  0  0
  7 21  1  0  0  0  0
  7 33  1  0  0  0  0
  8 21  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 21  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 1655👍, 0💬