Molecule FYI-1002845

A

Molecule Summary:

ID: FYI-1002845
Names:
InChIKey: HNGWBCPNEWJHHT-UHFFFAOYSA-N
SMILES: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c2ccccc2

Received at FYIcenter.com on: 2023-04-24

Molecule ID: FYI-1002845 Edit

Molecule Structure InChIKey: HNGWBCPNEWJHHT-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002845
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.2000    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0497    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0497    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  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  2  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
 12 14  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002845-3D
FYIcenter.com

 46 47  0     0  0  0  0  0  0999 V2000
   -1.5375   -4.1643    0.3594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -0.4614   -1.4361 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -1.9255    0.5424 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585    0.9357   -1.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -1.5024   -2.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    1.8859   -2.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705   -0.9351   -0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -3.3417    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    2.3634   -0.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -1.6537    2.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -0.8567   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    0.1148   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -1.5488   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -0.2314   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    3.7598   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    4.6319   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -2.1742   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    1.5277   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -0.5647   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -2.5203   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    4.5233    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -1.7703    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    0.5599    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405    5.4477    1.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -1.8515    1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.4787    1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601   -0.7269    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    0.5395   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    4.0373    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    3.9113   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    4.3504   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767    5.6748   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -2.9347   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514    1.9798    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559    4.7791    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    3.4943    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -2.6592   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    1.5085    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707    5.1985    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953    5.3552    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    6.4927    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -2.7905    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039    1.3539    2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754   -0.8284    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -2.4733    2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338   -0.7902    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  6 18  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 34  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
$$$$

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