Molecule FYI-1015714

A

Molecule Summary:

ID: FYI-1015714
Names:
InChIKey: NEKSYIFCAVDXIP-UHFFFAOYSA-N
SMILES: C=CCc2ccc(OC(=O)c1ccc([N+](=O)O)cc1)c(OC)c2

Received at FYIcenter.com on: 2025-09-30

Molecule ID: FYI-1015714 Edit

Molecule Structure InChIKey: NEKSYIFCAVDXIP-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CCc2ccc(OC(=O)c1ccc([N+](=O)O)cc1)c(OC)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1015714
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5492    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 15  2  0  0  0  0
 19 18  2  0  0  0  0
 10 20  1  0  0  0  0
 17 16  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015714-3D
FYIcenter.com

 39 40  0  0  0  0  0  0  0  0999 V2000
    2.0298   -2.2260    2.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -1.1504    2.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -1.0283    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248   -0.7440    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    0.5734    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559    0.8345    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3755   -0.2204    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7144    0.0397    0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    1.1496    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    1.8105    1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4732    1.5264   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2096    0.5770   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1947    0.9902   -1.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4422    2.3575   -1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4073    2.8159   -2.9484 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.2187    3.8785   -3.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5391    2.0819   -3.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7210    3.3072   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7460    2.8908   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310   -1.5443    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -2.6747    0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9788   -2.6044    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563   -1.7934    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -2.2480    3.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -3.1032    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -0.2936    3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -0.2191    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -1.9331    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    1.4071    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780    1.8675    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127   -0.4857   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7219    0.2366   -2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    1.4169   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978    4.3718   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1770    3.6370    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2745   -3.6237    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763   -2.0064    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7174   -2.2304    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -2.8239    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  2  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
$$$$

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2025-10-14, 752👍, 0💬