Molecule FYI-1008853

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A

Molecule Summary:

ID: FYI-1008853
Names:
InChIKey: NESKTLKUPUMHBK-UHFFFAOYSA-N
SMILES: CCOC(=O)NC2(N(CC)CC)Oc1ccccc1O2

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008853 Edit

Molecule Structure InChIKey: NESKTLKUPUMHBK-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)NC2(N(CC)CC)Oc1ccccc1O2

Download SDF Download SVG Structure in 2D SDF:

FYI-1008853
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.9531    7.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    5.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    5.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899    2.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105    4.1671    0.0000 C   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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 15  7  1  0  0  0  0
 16  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008853-3D
FYIcenter.com

 40 41  0     0  0  0  0  0  0999 V2000
    0.9601   -0.2988   -1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    0.5087    1.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156    1.0520   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    0.1352    1.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -1.6483    0.3826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    0.3030   -0.5064 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -0.2888   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -2.4050   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -2.3262    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    0.4624   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    0.9242    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -2.4664   -1.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -3.7302    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    0.7680   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    1.7179    1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140    0.4644    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.5698   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    2.0420    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    1.2822    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5345    1.9339   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -3.4177   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -1.9867   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -1.7855    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -2.3626    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    0.6189   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -1.6121   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -2.6769   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -3.3172   -2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -3.7497    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -4.4377    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -4.1075    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    0.4020   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.0802    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    1.8322   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    2.6649    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    1.9410    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396    0.3269    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207    1.2946   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408    2.8819   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4839    2.1243   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
$$$$

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2024-04-29, 1175👍, 0💬