Molecule FYI-1008492

A

Molecule Summary:

ID: FYI-1008492
Names:
InChIKey: MFWBPCNCWYENCG-GRSHGNNSSA-N
SMILES: Cn4c(c2csc(N/N=C\\c1c#cc(N(=O)=O)cc1)n2)nc3ccccc34

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008492 Edit

Molecule Structure InChIKey: MFWBPCNCWYENCG-GRSHGNNSSA-N

Molecule Structure SMILES String: Cn4c(c2csc(N/N=C\c1c#cc(N(=O)=O)cc1)n2)nc3ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1008492
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   10.6603    9.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8727    9.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0852    9.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0852    6.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0852    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8727    4.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8727    3.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4478    3.4345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2354    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7197    1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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  5  4  1  0  0  0  0
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 10  7  1  0  0  0  0
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 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 26 18  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008492-3D
FYIcenter.com

 39 42  0  0  0  0  0  0  0  0999 V2000
   -2.1761    1.0511   -2.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    0.0744   -1.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -0.7968   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -1.2128   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278   -2.1020    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631   -2.4811   -0.2099 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3340   -1.4768   -1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5247   -1.4487   -2.3466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014   -1.5604   -1.8796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6703   -2.5971   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5890   -4.1785   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8036   -5.3464   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1808   -5.8190   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4548   -6.3700   -3.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5224   -7.7352   -3.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2227   -8.5028   -2.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4509   -5.5398   -3.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1618   -0.8601   -1.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -1.3647    0.1961 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4432   -0.6938   -3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7996    1.3111   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
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 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
$$$$

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2024-06-03, 1202👍, 0💬