Molecule FYI-1002580

A

Molecule Summary:

ID: FYI-1002580
Names:
InChIKey: AOSHRPUPQPIKQZ-UHFFFAOYSA-N
SMILES: O=C(Nc1ccccc1C(=O)Nc2nccs2)c4cc3ccccc3o4

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002580 Edit

Molecule Structure InChIKey: AOSHRPUPQPIKQZ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc1ccccc1C(=O)Nc2nccs2)c4cc3ccccc3o4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002580
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    9.1655    8.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    9.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    9.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    8.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    7.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    6.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    7.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    2.2527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    0.2911    0.0000 S   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
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
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 18 17  2  0  0  0  0
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 21 19  1  0  0  0  0
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 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002580-3D
FYIcenter.com

 39 42  0     0  0  0  0  0  0999 V2000
   -0.3227    3.2380   -1.7218 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -0.4400    0.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -3.4244   -0.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    1.4006    1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -1.2933    0.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    1.4960   -0.3963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578    3.6695    0.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -1.3963   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -0.2232    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -1.7475   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -1.4979    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -2.3782   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -0.4527    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -2.2279   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851   -1.3693   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    0.9902    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -2.7709   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -0.6804    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398   -0.1630    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184    0.9942    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    0.8890    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416   -2.9987   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -1.9535   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0299    4.7575   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    4.8029    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4939   -0.3519    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -2.2606   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    1.8836    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -3.6430   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    0.1249    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9262   -0.1286    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533    1.9157    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4218   -3.9898   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019   -2.1309   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    0.9778   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    5.5190   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    5.6468    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  2  0  0  0  0
  4 21  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  6 37  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 13 21  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-17, 1566👍, 0💬