Molecule FYI-1002796

A

Molecule Summary:

ID: FYI-1002796
Names:
InChIKey: VEPBQHLWPJZMBS-UHFFFAOYSA-N
SMILES: COC(=O)c2cc(S(N)(=O)=O)c(Sc1ccccc1)cc2Sc3ccccc3

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

Molecule ID: FYI-1002796 Edit

Molecule Structure InChIKey: VEPBQHLWPJZMBS-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c2cc(S(N)(=O)=O)c(Sc1ccccc1)cc2Sc3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002796
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   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
    7.2747    6.3000    0.0000 O   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
    3.6374    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   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
    1.2125    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   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
    6.0622    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    1.2125    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17 16  2  0  0  0  0
 17  5  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25  7  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002796-3D
FYIcenter.com

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.0172    1.6150   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    1.6659   -0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    0.7845   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -0.0199   -1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    0.8552   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600   -0.3840   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640   -0.4994   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380   -2.1366   -1.2641 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1139   -2.8647    0.2458 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094   -2.8132   -2.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5086   -2.1251   -1.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    0.6414   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619    0.7531   -0.6768 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    0.8540    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9906    0.3727    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4075    0.1834    2.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737    0.5565    3.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3643    1.1875    3.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9298    1.3369    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007    1.8858   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917    2.0151   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    3.6838   -0.5601 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    4.0017    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    3.0791    2.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912    3.3878    3.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    4.6273    3.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    5.5642    2.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9239    5.2530    1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    2.2885    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    0.5991    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    1.9463   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448   -1.2809   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -3.7138    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0733   -3.0239    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6805    0.1064    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3690   -0.2805    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8690    0.3622    4.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7425    1.5383    4.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9769    1.8240    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    2.7986   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306    2.0972    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    2.6508    4.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639    4.8577    4.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    6.5350    3.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    6.0006    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
$$$$

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