Molecule FYI-1002908

A

Molecule Summary:

ID: FYI-1002908
Names:
InChIKey: VQBIRARUDUXDIJ-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc2cccc3ccccc23

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002908 Edit

Molecule Structure InChIKey: VQBIRARUDUXDIJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc2cccc3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002908
FYIcenter.com

 26 28  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
    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
    3.6374    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
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 Cl  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
    1.9125    8.2124    0.0000 O   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
    0.0000    7.7000    0.0000 N   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  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  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
 16 15  1  0  0  0  0
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 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
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 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22  8  1  0  0  0  0
 23  7  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002908-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.9310   -0.2414   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -0.1487   -1.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -1.0640   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -1.9149    0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -0.8452   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996   -1.0015    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983   -0.9254    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968   -1.0921    1.7949 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5058   -2.4799    1.5518 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5164    0.0120    1.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6735   -1.4367    2.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376   -0.7138   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0514   -0.6593   -1.1305 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5670   -0.5599   -2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580   -0.5915   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -0.4477   -3.6608 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    1.3367   -3.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190    2.1870   -3.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    3.5692   -3.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    4.1216   -4.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    3.3038   -4.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    3.8889   -4.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    3.1027   -4.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336    1.7205   -4.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639    1.1253   -4.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.8920   -4.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    0.7383   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -0.5056   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122   -0.9733   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -1.1964    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5012   -2.2511    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2384   -3.1959    2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0812   -0.4272   -3.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    1.7899   -3.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    4.2151   -3.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    5.2057   -4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390    4.9712   -4.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    3.5709   -4.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    1.0987   -4.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    0.0386   -4.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  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 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 30  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 31  1  0  0  0  0
  9 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
$$$$

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2023-05-09, 1387👍, 0💬