Molecule FYI-1002910

A

Molecule Summary:

ID: FYI-1002910
Names:
InChIKey: ZIJXBGRPNLXMSP-UHFFFAOYSA-N
SMILES: COC(=O)c2cc(S(N)(=O)=O)c(SCc1ccccc1)cc2SCc3ccccc3

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

Molecule ID: FYI-1002910 Edit

Molecule Structure InChIKey: ZIJXBGRPNLXMSP-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c2cc(S(N)(=O)=O)c(SCc1ccccc1)cc2SCc3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002910
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    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
    0.0000    2.1000    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
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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  1  0  0  0  0
 11 10  1  0  0  0  0
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 17  8  1  0  0  0  0
 18 17  2  0  0  0  0
 18  5  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  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
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27  7  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  2  0  0  0  0
 30 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002910-3D
FYIcenter.com

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.9378    0.4291    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    0.2890    1.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    1.0565    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    1.7635   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    0.9056    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.9824   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    1.1699   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0687    1.4578   -2.1778 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9991    3.1439   -2.2342 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4376    1.0455   -2.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    1.0219   -3.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    1.2087    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456    1.4512    0.7793 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2817    3.1885    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7182    3.6359    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136    3.4761   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9457    3.8785   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3936    4.4483    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5123    4.6139    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1828    4.2103    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6161    1.0015    1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182    0.8795    2.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    0.7042    3.6507 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    1.5996    4.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716    1.5714    6.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7387    0.5590    7.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007    0.5623    8.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    1.5734    8.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    2.5707    8.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    2.5678    6.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -0.4294    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327    0.4239    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6396    3.7322   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2392    0.9646    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3778   -0.2352    6.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -0.2214    9.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343    1.5823    9.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    3.3538    8.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    3.3532    6.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  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
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  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
  6 34  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 35  1  0  0  0  0
  9 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 3623👍, 0💬