Molecule FYI-1006199

A

Molecule Summary:

ID: FYI-1006199
Names:
InChIKey: YCWSUKQGVSGXJO-NTUHNPAUSA-N
SMILES: O=C(N/N=C/c1ccc(N(=O)=O)o1)c2ccc(O)cc2

Received at FYIcenter.com on: 2023-12-01

Molecule ID: FYI-1006199 Edit

Molecule Structure InChIKey: YCWSUKQGVSGXJO-NTUHNPAUSA-N

Molecule Structure SMILES String: O=C(N/N=C/c1ccc(N(=O)=O)o1)c2ccc(O)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006199
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.2045    1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    3.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    1.8736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3809    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7124    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7528    0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0843    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3753    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3349    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0034    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7068    3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    4.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 10 12  2  0  0  0  0
 14 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006199-3D
FYIcenter.com

 29 30  0     0  0  0  0  0  0999 V2000
   -3.5952    0.6872    0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0290    1.5027    0.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -2.2633   -0.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0807    0.4039    0.0818 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7584    2.1512    0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -0.1974   -0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -0.7500   -0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9152    0.8987    0.1103 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3306   -0.3725   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -0.2988   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -1.0548    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    0.9401   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -1.5239   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.0307   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009    0.0619    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -0.4244    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131    1.5704   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    0.8881    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359   -1.2987   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    0.1104   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.0768    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    1.4975   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -2.4732   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199   -2.0411   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278   -0.9666    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179    2.5907   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.1969    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.8095    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767    0.8853    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 20  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  2  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 24  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
$$$$

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2023-12-10, 1844👍, 0💬