Molecule FYI-1002810

A

Molecule Summary:

ID: FYI-1002810
Names:
InChIKey: BMTAXVGCZUSPJX-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2cc(C(=O)NCCCO)c(Sc1ccccc1)cc2Cl

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002810 Edit

Molecule Structure InChIKey: BMTAXVGCZUSPJX-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2cc(C(=O)NCCCO)c(Sc1ccccc1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002810
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.6995    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  2  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  7  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  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
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 18 13  2  0  0  0  0
 19 11  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
 10 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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002810-3D
FYIcenter.com

 42 43  0     0  0  0  0  0  0999 V2000
   -3.3762   -2.6883   -0.0211 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    0.3244   -0.7327 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -0.8446    1.8911 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    2.2124    2.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203   -0.7625   -0.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    1.6955   -0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    2.6307   -1.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    2.7528    0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    0.2378   -2.3918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    0.8116    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555   -0.0269   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    3.9071    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591   -0.4907    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    1.0433    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    3.5600   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    1.9886    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592   -1.3292    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -1.5609    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    2.9344   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -1.9044    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -1.4295   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314   -3.2074    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -2.2578   -1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -4.0357    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -3.5607   -1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    4.3915    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008    4.6088   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016    2.0619    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967    4.4644    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    2.8716    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    2.4831   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150   -2.5800    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456    2.0048   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    3.6274   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   -0.5634   -2.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966    1.1162   -2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -0.4162   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -3.5951    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    2.2353   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -1.8877   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   -5.0503    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -4.2054   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 1364👍, 0💬