Molecule FYI-1004469

A

Molecule Summary:

ID: FYI-1004469
Names:
InChIKey: JHRUIWVZLCPSIT-UHFFFAOYSA-O
SMILES: NS(=O)(=O)c2cccc(CNC(=O)c1cccc(C#CC[NH3+])c1)c2

Received at FYIcenter.com on: 2023-09-07

Molecule ID: FYI-1004469 Edit

Molecule Structure InChIKey: JHRUIWVZLCPSIT-UHFFFAOYSA-O

Molecule Structure SMILES String: NS(=O)(=O)c2cccc(CNC(=O)c1cccc(C#CC[NH3+])c1)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004469
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0621    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   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 N   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
    1.2124    4.2000    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
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    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
    7.2747    2.1000    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
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  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
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 20  9  2  0  0  0  0
 21  6  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  5  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004469-3D
FYIcenter.com

 42 43  0  0  0  0  0  0  0  0999 V2000
   -0.5455   -4.0534   -5.5751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -2.7149   -6.4369 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -3.2240   -7.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -1.8470   -6.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -2.0006   -5.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -1.0171   -4.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664   -0.4802   -3.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890   -0.9332   -3.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -1.9263   -4.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333   -2.5168   -4.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537   -2.3357   -5.3455 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727   -3.3977   -6.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -4.5745   -5.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -3.0689   -7.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747   -1.8877   -7.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730   -1.6310   -8.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538   -2.5633   -9.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423   -3.7612   -9.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -4.7573  -10.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -5.7073  -11.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -6.8149  -12.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997   -7.8486  -12.0444 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0192   -4.0063   -8.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5477   -0.5173   -2.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419   -3.5784   -3.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -2.0302   -3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303   -1.3862   -5.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1942   -2.3523  -10.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007   -7.2773  -12.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2837   -6.4514  -13.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817   -8.2158  -11.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927   -8.6333  -12.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -7.4579  -12.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7987   -3.2106   -5.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-10, 359👍, 0💬