Molecule FYI-1002844

A

Molecule Summary:

ID: FYI-1002844
Names:
InChIKey: SMISDIGCWQEHKF-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NCCCO)c(S(=O)(=O)c1ccccc1)cc2Cl

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

Molecule ID: FYI-1002844 Edit

Molecule Structure InChIKey: SMISDIGCWQEHKF-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NCCCO)c(S(=O)(=O)c1ccccc1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002844
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.4000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.7751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    7.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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
  8  9  1  0  0  0  0
  3  9  2  0  0  0  0
  3  5  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 12 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002844-3D
FYIcenter.com

 44 45  0     0  0  0  0  0  0999 V2000
    1.5813   -4.1470   -0.3392 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -0.4684    1.4389 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -1.8853   -0.5429 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628    0.9312    1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -1.5066    2.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.9116    2.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.8818    0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383   -3.2974   -0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    5.3759   -1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    2.3669    0.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -1.6267   -2.2228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -0.8505    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866    0.1308    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -1.5219    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -0.2051    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -2.1674    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212   -0.5925    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   -2.5032    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139    1.5435    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    3.7624    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881    4.6463    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -1.8067   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    0.5241   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    4.5332   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114   -1.9044   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326    0.4265   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558   -0.7877   -2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    0.5733    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -2.9356    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    3.9167    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    4.0262   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    1.9754   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    5.6920    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    4.3917    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -2.6897    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    1.4792   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    3.5092   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    4.8508   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956   -2.8500   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220    1.2955   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306   -0.8638   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -0.7993   -2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -2.4503   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    5.2881   -2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  6 19  2  0  0  0  0
  9 24  1  0  0  0  0
  9 44  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 25  1  0  0  0  0
 22 35  1  0  0  0  0
 23 26  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 2447👍, 0💬