Molecule FYI-1003063

A

Molecule Summary:

ID: FYI-1003063
Names:
InChIKey: NDQUQGJYLDWDTA-ONGXEEELSA-N
SMILES: NC(=O)[C@H]4CC[C@H](Nc3cnn2c(c1cc(F)c(O)c(F)c1)cnc2c3)C4

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

Molecule ID: FYI-1003063 Edit

Molecule Structure InChIKey: NDQUQGJYLDWDTA-ONGXEEELSA-N

Molecule Structure SMILES String: NC(=O)[C@H]4CC[C@H](Nc3cnn2c(c1cc(F)c(O)c(F)c1)cnc2c3)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003063
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   10.1553    4.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    3.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    3.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.4354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    3.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    4.7437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394    0.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3677    3.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8835    2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5835    3.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6467    4.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9758    3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7987    2.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5452    4.7898    0.0000 O   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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 15  7  1  0  0  0  0
 16  6  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18  5  1  0  0  0  0
 19 18  1  0  0  0  0
 19  2  2  0  0  0  0
 20  1  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003063-3D
FYIcenter.com

 44 47  0  0  1  0  0  0  0  0999 V2000
   -1.3258   -0.2524   -1.5718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -1.2628   -2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -2.0595   -2.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -1.2970   -1.6046 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9814   -1.5259   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -3.0443    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -3.6631   -1.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3571   -4.6291   -1.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -5.7205   -1.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397   -5.8636   -2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -6.7953   -3.6725 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -7.7433   -3.7747 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -8.8401   -4.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645   -9.1754   -5.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130   -8.8374   -5.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   -9.1689   -6.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406   -8.8320   -6.2403 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879   -9.8501   -7.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254  -10.1745   -8.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608  -10.2004   -7.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740  -10.8602   -8.8553 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -9.8693   -6.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534   -9.4899   -4.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -8.8362   -3.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -7.7762   -3.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6638   -2.4788   -2.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -0.1811   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544    0.4876   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -0.3465   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -1.0350    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -1.1462    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -3.3537    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -3.3561    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -4.1450   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460   -4.1908   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -5.0612   -2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -8.3157   -4.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7830   -9.8415   -8.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716  -10.1536   -6.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729  -10.4047   -4.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -6.7342   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -2.6744   -3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396   -2.2730   -2.0946 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
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4  2  1  0  0  0  0
  4 30  1  6  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
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 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
$$$$

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2023-06-19, 752👍, 0💬