Molecule FYI-1004542

A

Molecule Summary:

ID: FYI-1004542
Names:
InChIKey: STMNDDCGRCHSCX-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)Nc2cccc(CNC(=O)c1cccc(C#CCN)c1)c2

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

Molecule ID: FYI-1004542 Edit

Molecule Structure InChIKey: STMNDDCGRCHSCX-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)OC(=O)Nc2cccc(CNC(=O)c1cccc(C#CCN)c1)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004542
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   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  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
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 15 14  1  0  0  0  0
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 17 16  3  0  0  0  0
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 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004542-3D
FYIcenter.com

 53 54  0  0  0  0  0  0  0  0999 V2000
    2.6906   -0.7479    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -0.0350   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -0.8543   -2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.0079   -1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771    1.3374   -1.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382    1.4411   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    0.4823   -0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955    2.7545   -0.7005 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    3.0430   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255    2.1323   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3689    2.3777   -1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9069    3.5800   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    4.5684   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516    5.9591   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    6.3764    0.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9504    7.5147    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    8.2251    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0121    7.8167    2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    9.1455    3.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8488    9.4231    4.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    8.3800    5.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8257    7.0565    5.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5227    6.0157    6.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    5.0478    6.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    3.9194    7.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9695    4.3726    8.8982 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195    6.7740    3.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7305    4.2642   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -1.7685    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -0.2099    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -0.8207    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -1.8791   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -0.9259   -2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -0.4109   -3.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.0274   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4142    0.5414   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409    3.4815   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9810    3.7106   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1199    6.6822   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    5.9743   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1373    5.8394    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7553   10.4492    5.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7401    8.6008    6.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5682    3.0603    7.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    5.1555    9.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    3.6307    9.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098    5.7491    3.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    4.9656    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  2  0  0  0  0
 10 11  2  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  2  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  3  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 343👍, 0💬