Molecule FYI-1013679

A

Molecule Summary:

ID: FYI-1013679
Names:
InChIKey: ZTUKNSNZUIIBJP-NYYWCZLTSA-N
SMILES: O=C(/C=C/c1cccc(N(=O)=O)c1)c4ccc(Nc2ccnc3cc(Cl)ccc23)cc4

Received at FYIcenter.com on: 2025-01-21

Molecule ID: FYI-1013679 Edit

Molecule Structure InChIKey: ZTUKNSNZUIIBJP-NYYWCZLTSA-N

Molecule Structure SMILES String: O=C(/C=C/c1cccc(N(=O)=O)c1)c4ccc(Nc2ccnc3cc(Cl)ccc23)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013679
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.7617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    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
  4  3  1  0  0  0  0
  5  4  2  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  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  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  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  2  0  0  0  0
 27 23  2  0  0  0  0
 27 19  1  0  0  0  0
 28 16  2  0  0  0  0
 29 15  1  0  0  0  0
 30 29  2  0  0  0  0
 30 12  1  0  0  0  0
 31  6  2  0  0  0  0
 31  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013679-3D
FYIcenter.com

 47 50  0     0  0  0  0  0  0999 V2000
   -9.2582   -2.1166   -1.8100 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    3.0977    0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142   -1.7174   -0.5133 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2588    0.4133   -0.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    1.1214   -0.3470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1943   -0.9784    2.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054   -0.7583   -0.5041 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.5548   -0.1828   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123    0.4079    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.8758    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    1.3274   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8328   -0.0956   -1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659    0.3038    1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    1.7384    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    0.3586    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    2.5017   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5657   -1.4623    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    0.5642    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    2.7072   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9751   -0.6916   -2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803   -0.3941    2.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8425   -1.3757   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862    1.9520    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -0.2014    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956    0.7553    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257    0.9075    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    0.0435   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808   -1.4960    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476   -1.0065   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989   -2.5460    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324   -2.3012    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1367    3.2644   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2524   -2.0012    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -0.2019    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    3.6268   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1734   -0.6158   -3.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437   -0.5030    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470   -0.2188   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    1.9006    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351    1.0595   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589   -1.7309    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768   -3.5534    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8196   -3.1434    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  2  0  0  0  0
  6 21  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 20  2  0  0  0  0
 12 33  1  0  0  0  0
 13 21  2  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 22  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 562👍, 0💬