Molecule FYI-1012980

A

Molecule Summary:

ID: FYI-1012980
Names:
InChIKey: RTKIYFITIVXBLE-QPUNTLRZSA-N
SMILES: C/C(/C=C/C(=O)NO)=C/[C@@H](C)C(=O)c1ccc(N(C)C)cc1

Received at FYIcenter.com on: 2024-11-04

Molecule ID: FYI-1012980 Edit

Molecule Structure InChIKey: RTKIYFITIVXBLE-QPUNTLRZSA-N

Molecule Structure SMILES String: C/C(/C=C/C(=O)NO)=C/[C@@H](C)C(=O)c1ccc(N(C)C)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1012980
FYIcenter.com

 22 22  0  0  1  0  0  0  0  0999 V2000
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   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
  2  1  1  1  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  4  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
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  2  0  0  0  0
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 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012980-3D
FYIcenter.com

 44 44  0     1  0  0  0  0  0999 V2000
   -0.0951   -3.4032   -1.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    2.6760    0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097    5.0561    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    1.1503    0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    3.8473   -0.2309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -2.4521    0.8223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0932   -2.5506   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -1.5833   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -2.2030    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -3.7462    1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    0.2324   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943   -1.2113   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -1.0474    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -0.3035   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -0.1396    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628   -1.0159   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806   -1.0025   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.5238   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.7128    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391    0.2695    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    1.4804   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834    2.7100    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   -1.6398    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2315   -0.0448   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    0.2426    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778   -0.5068   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7345    2.2360   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959    0.6517   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    2.0127   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    2.4149    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286    2.2761    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    0.9310    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7793    5.2421   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 22  2  0  0  0  0
  3  5  1  0  0  0  0
  3 44  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 16  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
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 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
$$$$

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2024-11-23, 1331👍, 0💬