Molecule FYI-1003453

A

Molecule Summary:

ID: FYI-1003453
Names:
InChIKey: NKPHEWJJTGPRSL-OCCSQVGLSA-N
SMILES: CCC(=O)c3ccc(F)c([C@@H]1C[C@@H]1NC(=O)Nc2ccc(C#N)cn2)c3O

Received at FYIcenter.com on: 2023-06-20

Molecule ID: FYI-1003453 Edit

Molecule Structure InChIKey: NKPHEWJJTGPRSL-OCCSQVGLSA-N

Molecule Structure SMILES String: CCC(=O)c3ccc(F)c([C@@H]1C[C@@H]1NC(=O)Nc2ccc(C#N)cn2)c3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003453
FYIcenter.com

 27 29  0  0  1  0  0  0  0  0999 V2000
    5.5498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0996    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.2000    0.0000 F   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  3  1  0  0  0  0
  6  5  2  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  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  1  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  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  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  3  0  0  0  0
 27  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003453-3D
FYIcenter.com

 44 46  0     1  0  0  0  0  0999 V2000
   -0.3088    0.7512    1.6844 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612    1.2976   -0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    2.3431    0.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2000   -0.6598   -0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.6784   -0.8473 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    0.4190   -0.8533 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    0.6442    0.2930 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2828   -1.8206    0.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    2.4609    0.2362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7257    2.7389   -0.4863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0404    2.9275   -1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726    1.0477    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    0.5194    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832    0.2540    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512    1.5469   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214   -0.8024    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -1.0678    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -1.5960    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1879   -1.3764   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834   -2.8813   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -0.0522   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3288   -3.2233   -1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895   -1.1992   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -1.6715   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795    0.1550    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869   -0.9873   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060   -1.4461    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2045    3.6560   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    2.2358   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    3.9432   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713    0.9924   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211   -1.6841    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -2.6238    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3019    2.2355   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -0.1332   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132   -3.2364   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5165   -3.4000    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309   -2.6890   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3315   -2.9437   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3255   -4.2977   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467   -1.7278   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187   -2.5731   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    0.7347    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 36  1  0  0  0  0
  7 21  2  0  0  0  0
  7 25  1  0  0  0  0
  8 27  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

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