Molecule FYI-1004533

A

Molecule Summary:

ID: FYI-1004533
Names:
InChIKey: DBGFMHAFHMIHMB-UHFFFAOYSA-O
SMILES: NS(=O)(=O)c1ccccc1CNS(=O)(=O)c2cccc(C#CC[NH3+])c2

Received at FYIcenter.com on: 2023-09-13

Molecule ID: FYI-1004533 Edit

Molecule Structure InChIKey: DBGFMHAFHMIHMB-UHFFFAOYSA-O

Molecule Structure SMILES String: NS(=O)(=O)c1ccccc1CNS(=O)(=O)c2cccc(C#CC[NH3+])c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004533
FYIcenter.com

 25 26  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
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    2.1000    0.0000 C   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
    2.3541    3.6103    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  4  1  0  0  0  0
  6  5  1  0  0  0  0
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 23  2  2  0  0  0  0
 24  2  2  0  0  0  0
  7 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004533-3D
FYIcenter.com

 43 44  0  0  0  0  0  0  0  0999 V2000
    2.4921    1.7043   -0.7824 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    1.3603    0.8578 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    2.1377    1.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    1.5253    1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -0.3698    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -0.7122    1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -2.0505    1.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -3.0546    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -2.7227    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -1.3782    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -1.1286   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -0.9964   -1.8435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -0.8258   -2.8932 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.3929   -4.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -1.2949   -2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    0.9275   -3.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7427    3.6563   -3.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    3.0874   -2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2844   -0.2530   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 16 25  2  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 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  3  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
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 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1793👍, 0💬