Molecule FYI-1002697

A

Molecule Summary:

ID: FYI-1002697
Names:
InChIKey: JFMMXYPFFNDKOS-AZGAKELHSA-N
SMILES: NS(=O)(=O)c4c(F)c(F)c(S(=O)(=O)CCc1ccccc1)c(N[C@@H](c2ccccc2)[C@H](O)c3ccccc3)c4F

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002697 Edit

Molecule Structure InChIKey: JFMMXYPFFNDKOS-AZGAKELHSA-N

Molecule Structure SMILES String: NS(=O)(=O)c4c(F)c(F)c(S(=O)(=O)CCc1ccccc1)c(N[C@@H](c2ccccc2)[C@H](O)c3ccccc3)c4F

Download SDF Download SVG Structure in 2D SDF:

FYI-1002697
FYIcenter.com

 40 43  0  0  1  0  0  0  0  0999 V2000
    9.6893    5.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781    6.2934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1774    7.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789    5.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    8.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781    9.0904    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    9.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558   10.4889    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    8.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    6.2934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    4.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054    4.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    4.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421    5.1487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    9.0904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342    7.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    9.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335   10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   11.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   12.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   13.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   14.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   15.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335   14.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335   13.2860    0.0000 C   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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  6  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 11  2  0  0  0  0
 28  5  1  0  0  0  0
 29 28  1  0  0  0  0
 30 10  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 40 35  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002697-3D
FYIcenter.com

 65 68  0     1  0  0  0  0  0999 V2000
    1.2324    0.7755    2.0323 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -4.3093   -1.1849 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -1.5900   -1.3587 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.9543    2.1739 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580   -4.1493    0.7974 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    2.2330   -0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    1.9317    1.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    0.4114    3.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -3.8709   -2.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -5.2360   -1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    0.6777    0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -4.9526   -0.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455    0.8464    0.2535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9669    2.0394   -0.5822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3755   -0.5463    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -0.6357    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658    1.0006    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    0.9737    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246    1.8396   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -1.6756   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    1.2083    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -1.8544    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -2.8945   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -2.9838    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    2.2715    2.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -0.1281    2.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    1.3389   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    1.2425   -2.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    2.2528   -2.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    2.4137    3.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    0.0142    3.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715    1.2850    4.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    1.0585   -4.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    2.0689   -4.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    2.5931   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    0.2066   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630    1.4717   -4.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    2.7149   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187    0.3283   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283    1.5826   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -0.0330   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    2.9782   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    1.5095    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861    0.0998    1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030    1.8353    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.3960   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    2.1078   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    3.1760    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -1.1245    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4466    2.7186    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653    0.8957   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    2.7222   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909    3.4026    4.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   -0.8647    4.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    1.3957    5.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262    0.5898   -4.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    2.3908   -4.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    3.4826   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7335   -0.7765   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608    1.3276   -5.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -4.8875   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869   -5.8196    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8906    3.6914   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739   -0.5534   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1579    1.6773   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 50  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 43  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 14 19  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 22  2  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 23  1  0  0  0  0
 21 27  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 30  1  0  0  0  0
 25 48  1  0  0  0  0
 26 31  2  0  0  0  0
 26 49  1  0  0  0  0
 27 35  2  0  0  0  0
 27 36  1  0  0  0  0
 28 33  1  0  0  0  0
 28 51  1  0  0  0  0
 29 34  2  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 37  2  0  0  0  0
 33 56  1  0  0  0  0
 34 37  1  0  0  0  0
 34 57  1  0  0  0  0
 35 38  1  0  0  0  0
 35 58  1  0  0  0  0
 36 39  2  0  0  0  0
 36 59  1  0  0  0  0
 37 60  1  0  0  0  0
 38 40  2  0  0  0  0
 38 63  1  0  0  0  0
 39 40  1  0  0  0  0
 39 64  1  0  0  0  0
 40 65  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 392👍, 0💬