Molecule FYI-1006179

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A

Molecule Summary:

ID: FYI-1006179
Names:
InChIKey: GRKNTOLHVVJZCJ-YCRREMRBSA-N
SMILES: O=C(NCO)N/N=C/c1ccc(N(=O)=O)o1

Received at FYIcenter.com on: 2023-11-29

Molecule ID: FYI-1006179 Edit

Molecule Structure InChIKey: GRKNTOLHVVJZCJ-YCRREMRBSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1006179
FYIcenter.com

 16 16  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
    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
    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 N   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 O   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
  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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006179-3D
FYIcenter.com

 24 24  0     0  0  0  0  0  0999 V2000
    2.3763   -0.6457   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3761   -0.2959    1.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    1.3625   -0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    0.2005    0.1318 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7508   -1.7432    0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -0.7748   -0.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -0.4995   -0.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986   -0.4784    0.0701 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0897    0.2460   -0.1149 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    0.1757   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    1.4843    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.1687    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    1.4883    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.4502   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    0.1414   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8823   -0.3797   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026    2.3419    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248    2.3500    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -1.5556   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -1.7660   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930    0.5940   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4475   -1.1360   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -1.5102   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1175   -1.1193    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
$$$$

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2023-12-08, 842👍, 0💬