Molecule FYI-1002369

A

Molecule Summary:

ID: FYI-1002369
Names:
InChIKey: WMTWFMFIMYENMI-UHFFFAOYSA-N
SMILES: CN(C(=O)Nc1ccc(C(C)(C)C)cc1)c3cc(Cn2cnnn2)ccn3

Received at FYIcenter.com on: 2023-03-09

Molecule ID: FYI-1002369 Edit

Molecule Structure InChIKey: WMTWFMFIMYENMI-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C(=O)Nc1ccc(C(C)(C)C)cc1)c3cc(Cn2cnnn2)ccn3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002369
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4695    6.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0369    7.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6369    7.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2042    6.2353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.9124    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25 20  1  0  0  0  0
 26 25  2  0  0  0  0
 26 17  1  0  0  0  0
 27 11  2  0  0  0  0
 27  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002369-3D
FYIcenter.com

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.8521   -1.0006   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -0.0303    0.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842    0.8681    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890    0.8272    0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    1.7965    1.5463 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    2.8751    2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    3.3531    1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810    4.3928    2.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    4.9918    3.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    6.0854    4.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586    6.4082    4.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    7.3903    4.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    5.6319    5.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    4.5366    3.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    3.4962    3.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -0.0957    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -0.7605   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -0.7745   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4834   -2.8659   -0.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -3.4334    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -4.7269    0.2158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -4.9445   -0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -3.8083   -1.2478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122   -0.1601    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4395    0.5171    1.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -0.8819   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -0.8867   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760   -2.0094   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    1.5535    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    2.9368    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    4.7024    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    6.7891    2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2015    5.5199    4.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7839    8.1822    5.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    7.2629    4.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2551    5.4664    6.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5523    3.1639    3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305   -1.2460   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -1.4131   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -1.0121   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -2.8940    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -0.1586    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    0.9453    2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
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 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  2  0  0  0  0
 17 18  2  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-04, 1769👍, 0💬