Molecule FYI-1007754

A

Molecule Summary:

ID: FYI-1007754
Names:
InChIKey: UJDLAZMGNCHLJW-UHFFFAOYSA-N
SMILES: COc1ccc(C#N)cc1C(=O)NCCC(=O)N(C)CCO

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007754 Edit

Molecule Structure InChIKey: UJDLAZMGNCHLJW-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(C#N)cc1C(=O)NCCC(=O)N(C)CCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1007754
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
    9.6996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  3  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007754-3D
FYIcenter.com

 41 41  0  0  0  0  0  0  0  0999 V2000
    2.2045   -0.8717    3.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -0.2628    1.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -1.0750    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -2.4519    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -3.2282   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184   -2.6348   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -3.4268   -2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -4.0805   -3.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837   -1.2640   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -0.4701    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    0.9857   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    1.4322   -0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    1.7765    1.0196 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    3.1944    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    4.0306    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    5.4909    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213    6.0393    1.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    6.1941   -0.7810 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    5.6522   -2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    7.6333   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656    7.9480   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1790    7.5328   -1.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -0.0708    3.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -1.3764    3.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.5509    3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -2.9578    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -4.2949   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -0.8040   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    1.3677    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    3.3716    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    3.4515    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    3.9523    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    3.6308   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    4.5906   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    5.8074   -2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    6.1910   -2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    8.0521    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    8.1204   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180    7.4716    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    9.0303   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420    6.5631   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  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
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  3  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$

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2024-03-23, 151👍, 0💬