Molecule FYI-1003976

A

Molecule Summary:

ID: FYI-1003976
Names:
InChIKey: SOBPKJYDSKIMNI-UHFFFAOYSA-N
SMILES: O=N(=O)c4ccc(CSc3nnc(c2ccc1ncccc1c2)o3)cc4

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003976 Edit

Molecule Structure InChIKey: SOBPKJYDSKIMNI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=N(=O)c4ccc(CSc3nnc(c2ccc1ncccc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003976
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
   11.3217   12.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217   10.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967   10.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    8.6319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    8.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    7.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    6.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5341   10.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0  0  0  0
  7  6  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
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 15 14  2  0  0  0  0
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 17 16  2  0  0  0  0
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 22 21  1  0  0  0  0
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 23 14  1  0  0  0  0
 24  6  1  0  0  0  0
 25 24  2  0  0  0  0
 25  3  1  0  0  0  0
 26  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003976-3D
FYIcenter.com

 38 41  0  0  0  0  0  0  0  0999 V2000
    3.0383    0.2657   -1.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -0.7357   -1.9366 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -0.9952   -3.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104   -1.6761   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -1.4322    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -2.3385    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3599   -3.4898    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -4.4865    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312   -5.7507    2.2924 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6881   -6.8506    3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622   -6.4939    4.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1677   -7.6581    4.6010 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780   -8.6542    4.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286  -10.0956    4.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9440  -10.5214    4.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3083  -11.8711    4.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747  -12.8487    4.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9051  -14.1214    4.2057 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0810  -15.0740    3.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162  -14.8133    3.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819  -13.4881    3.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167  -12.4582    3.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556  -11.0821    3.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988   -8.2111    3.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371   -3.7190   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697   -2.8203   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8269   -4.9674    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457   -9.7980    5.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2757  -12.1664    5.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4824  -16.0842    3.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9398   -4.6048   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437   -3.0246   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  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 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 2904👍, 0💬