Molecule FYI-1012357

A

Molecule Summary:

ID: FYI-1012357
Names:
InChIKey: KRNQGWFGXHINDS-UHFFFAOYSA-N
SMILES: CCC1=CC2C(C=C1)NC(=O)C2NC(=O)c3ccnc4ccccc34

Received at FYIcenter.com on: 2024-08-30

Molecule ID: FYI-1012357 Edit

Molecule Structure InChIKey: KRNQGWFGXHINDS-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC1=CC2C(C=C1)NC(=O)C2NC(=O)c3ccnc4ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1012357
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    8.6391    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5759    1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6474    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    7.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
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 13 12  1  0  0  0  0
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 25 24  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012357-3D
FYIcenter.com

 44 47  0  0  1  0  0  0  0  0999 V2000
    0.8222    0.3657   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    0.0799   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325   -1.3241   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571   -1.5837   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987   -2.8770   -1.1008 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6528   -4.0603   -0.6485 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5876   -3.6692    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -2.3922    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698   -4.8914   -0.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -4.6463   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209   -5.2844   -0.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -3.5648   -1.8099 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6530   -4.4509   -2.9811 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -4.6691   -3.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -3.8995   -4.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -5.9668   -4.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276   -7.1135   -3.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -8.3274   -4.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -8.4820   -5.8776 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910   -7.3940   -6.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932   -7.5818   -7.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159   -6.5155   -8.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -5.2251   -8.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395   -5.0108   -6.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878   -6.0879   -6.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1060   -0.2369   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2353   -0.7812   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   -2.5276   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -4.5976   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3536   -2.1362    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -5.5975    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605   -2.9122   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0685   -3.9876   -6.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  2  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-09-28, 984👍, 0💬