Molecule FYI-1006385

A

Molecule Summary:

ID: FYI-1006385
Names:
InChIKey: BPDOAKWRZKUICE-UHFFFAOYSA-N
SMILES: CC(=O)Nc3nc(C)c(S(=O)(=O)Nc1cccc2nnc(C)cc12)s3

Received at FYIcenter.com on: 2023-12-13

Molecule ID: FYI-1006385 Edit

Molecule Structure InChIKey: BPDOAKWRZKUICE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)Nc3nc(C)c(S(=O)(=O)Nc1cccc2nnc(C)cc12)s3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006385
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   12.1147    7.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    6.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    5.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898    7.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4774    6.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1984    7.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617    6.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    6.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9617    5.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310    5.5533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922    3.9832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385    2.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6712    3.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    3.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    2.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  4  2  1  0  0  0  0
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 24 22  2  0  0  0  0
 25 24  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006385-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.7286   -3.0933   -3.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -2.9042   -3.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502   -3.8706   -2.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -1.5747   -2.7628 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -1.0740   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.1725   -1.5818 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    0.4193   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152    1.7515   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879   -0.6287   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7643   -0.8188    0.0776 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493    0.2348    1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8742   -2.2105    0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9639   -0.5775   -1.1021 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4703    0.7550   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5192    1.2012   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1084    2.4362   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6365    3.2283   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5578    2.8318   -2.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    3.6375   -3.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0235    3.2910   -4.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119    2.1123   -4.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872    1.7985   -4.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736    1.2275   -3.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9564    1.5827   -2.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789   -1.9714   -1.5775 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -4.1499   -3.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -2.7794   -4.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4820   -0.8830   -3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4731    1.6403    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6998   -1.2697   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    0.5932    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9397    2.7851   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1139    4.1840   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802    2.5878   -5.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3764    0.2724   -3.0394 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  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
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 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  2  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-29, 2398👍, 0💬