Molecule FYI-1013801

Home > Molecule

A

Molecule Summary:

ID: FYI-1013801
Names:
InChIKey: XIHMHQRUMBCFNR-UHFFFAOYSA-N
SMILES: CN(C)CCCOC(=O)c1ccc(N(=O)=O)cc1

Received at FYIcenter.com on: 2025-01-26

Molecule ID: FYI-1013801 Edit

Molecule Structure InChIKey: XIHMHQRUMBCFNR-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)CCCOC(=O)c1ccc(N(=O)=O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1013801
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  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 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013801-3D
FYIcenter.com

 34 34  0     0  0  0  0  0  0999 V2000
   -1.1156    0.4634    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    2.6176   -0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370   -0.2485   -0.0147 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1124   -2.2344    0.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7427   -0.9569    0.2000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -0.9856    0.0457 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.8602    0.1985    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017   -0.2478    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    0.9407    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254   -1.5894   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0379   -0.5665    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    0.7867   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408    1.4118   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    1.5859   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -0.5997    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355   -0.3877    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    0.9988   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943   -1.1870    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    0.8094   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926    0.8534    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -0.8213    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -0.9216   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    1.6117    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    1.4938   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5769   -2.4663   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3752   -0.9080   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787   -1.9573   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9151   -0.1548    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5474    0.1801    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6936   -1.4389    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    2.6678   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -1.2592    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4789    1.6525   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529   -2.2701    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 1328👍, 0💬