Molecule FYI-1012255

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A

Molecule Summary:

ID: FYI-1012255
Names:
InChIKey: AQNDDEOPVVGCPG-UHFFFAOYSA-N
SMILES: COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1

Received at FYIcenter.com on: 2024-08-19

Molecule ID: FYI-1012255 Edit

Molecule Structure InChIKey: AQNDDEOPVVGCPG-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1012255
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   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
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 O   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
   12.1243    5.6000    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  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 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012255-3D
FYIcenter.com

 46 46  0     1  0  0  0  0  0999 V2000
   -2.4051   -1.6514   -0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1788   -1.7685   -0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184    1.6842    0.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -0.5026   -0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    1.5561    0.5338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -0.7868    0.6838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4163    0.5051   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930    2.7543   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -1.3426    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087    3.9644    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    2.5956   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -1.2922   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -1.1629   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.5334   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.6300    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -1.0749   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -1.7507    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746   -1.1956   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    0.2637    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    0.3981    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201    1.9703    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029   -0.6192    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4498    0.8305   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009    0.2792   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587    2.9425   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161    1.7669    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -0.6099    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -2.2746    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    4.8795   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974    4.1024    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544    3.8605    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    3.5225   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    1.8026   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    2.3677   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -1.4686   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -1.8691    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717   -1.9597   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -1.8065    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -0.8088   -2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    0.5556    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.9634   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -2.0454    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -1.0233   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0442    3.0229    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715    1.8024   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4088    1.3543    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 37  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-09-12, 968👍, 0💬