Molecule FYI-1003760

A

Molecule Summary:

ID: FYI-1003760
Names:
InChIKey: JYXSCNZQAGIBCB-QGOAFFKASA-N
SMILES: Cc2nn(C(=O)c1ccco1)c(=O)c2=NNc3ccc(N(=O)=O)cc3Cl

Received at FYIcenter.com on: 2023-07-25

Molecule ID: FYI-1003760 Edit

Molecule Structure InChIKey: JYXSCNZQAGIBCB-QGOAFFKASA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccco1)c(=O)c2=NNc3ccc(N(=O)=O)cc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1003760
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
   12.9181    5.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    5.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0570    2.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6645    3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9645    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9013    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1803    1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0340    2.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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  5  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 10  2  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
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  2  0  0  0  0
 20  7  1  0  0  0  0
 20  3  1  0  0  0  0
 21 20  2  0  0  0  0
 22  2  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003760-3D
FYIcenter.com

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.5451    0.3183   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -0.1451   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -1.3724   -0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -1.3701    0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -2.5738    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -2.6005   -0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -3.8056    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -5.0847   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -5.8875   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -5.0671    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -3.8196    0.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -0.0909    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618    0.3456    0.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    0.7781    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    2.0626    0.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999    2.8165    0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    4.2180   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    4.8360   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    6.2226   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    7.0167   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    8.4723   -0.3418 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409    8.9458   -0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    9.1426   -0.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131    6.4337   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    5.0433   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    4.3581   -0.0524 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -0.5452   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    0.9027    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    0.9311   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -5.3844   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -6.9334   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676   -5.2066    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    2.4228    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    4.2295   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058    6.6560   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    7.0456   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  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
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-03, 1080👍, 0💬