Molecule FYI-1003086

A

Molecule Summary:

ID: FYI-1003086
Names:
InChIKey: NDQUQGJYLDWDTA-UMJHXOGRSA-N
SMILES: NC(=O)C4CC[C@H](Nc3cnn2c(c1cc(F)c(O)c(F)c1)cnc2c3)C4

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003086 Edit

Molecule Structure InChIKey: NDQUQGJYLDWDTA-UMJHXOGRSA-N

Molecule Structure SMILES String: NC(=O)C4CC[C@H](Nc3cnn2c(c1cc(F)c(O)c(F)c1)cnc2c3)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003086
FYIcenter.com

 27 30  0  0  1  0  0  0  0  0999 V2000
    4.6407   12.8662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   13.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   14.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   12.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   13.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    9.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    8.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    7.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    6.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    6.5060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    1.6457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796    1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    1.1388    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    6.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    7.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    7.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    8.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   11.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  2  4  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
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 19 18  1  0  0  0  0
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 24 23  1  0  0  0  0
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 25 12  1  0  0  0  0
 26 25  1  0  0  0  0
 26  9  2  0  0  0  0
 27  7  1  0  0  0  0
 27  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003086-3D
FYIcenter.com

 44 47  0  0  1  0  0  0  0  0999 V2000
    5.8733   -3.1054    1.4521 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549   -1.9816    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568   -1.9392    0.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -0.8500    0.7766 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8412   -0.3742    2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    1.0462    1.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9269    1.4937    0.5800 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3222    2.8218    0.5717 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629    3.9664    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498    4.7547    2.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7880    5.8551    2.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    6.2990    2.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426    7.4498    2.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    8.3995    3.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    7.9831    4.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037    8.9008    5.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808    8.4804    6.7506 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095   10.2458    5.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2809   11.1397    6.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584   10.6710    4.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5724   11.9641    4.1852 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5960    9.7638    3.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6964    7.4729    1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    6.3808    0.6822 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    5.6850    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9276    0.4271    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3533   -1.1912    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -1.0254    2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619   -0.3565    2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4681    1.0421    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0157    1.6943    2.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7915    1.4830   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    2.8318    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3878    6.9383    4.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403   10.6366    7.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0922   10.1468    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4722    8.2226    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6323    3.9970   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760    0.3498   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    0.6506    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 29  1  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 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  6  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  2  0  0  0  0
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 14 22  2  0  0  0  0
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 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
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 23 24  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 1821👍, 0💬