Molecule FYI-1010500

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A

Molecule Summary:

ID: FYI-1010500
Names:
InChIKey: TZRCGKLAJFNFTB-UHFFFAOYSA-N
SMILES: NCCCCCCOC(=O)c1ccc(C(=O)O)cc1

Received at FYIcenter.com on: 2024-06-10

Molecule ID: FYI-1010500 Edit

Molecule Structure InChIKey: TZRCGKLAJFNFTB-UHFFFAOYSA-N

Molecule Structure SMILES String: NCCCCCCOC(=O)c1ccc(C(=O)O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1010500
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2749    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749   11.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873   10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997   11.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122   10.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    9.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    6.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   12.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010500-3D
FYIcenter.com

 38 38  0  0  0  0  0  0  0  0999 V2000
    1.0866    0.2228   -0.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    0.1602   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -0.4833   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099   -0.5573   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -1.1994   -2.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6785   -1.2763   -2.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135   -1.9376   -3.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6498   -2.0215   -3.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334   -3.0532   -3.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4706   -3.8706   -2.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6127   -3.0491   -3.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3771   -2.5783   -4.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7791   -2.6070   -4.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4200   -3.1143   -2.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8973   -3.1298   -2.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4168   -3.0631   -1.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6141   -3.2633   -3.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6467   -3.5826   -1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2528   -3.5594   -1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    0.6161    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.7202   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -0.4148    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    1.1756   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    0.0957   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -1.4940   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -1.1379   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    0.4519   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -0.6210   -3.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372   -2.2092   -2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124   -1.8353   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1139   -0.2744   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376   -1.3446   -4.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7828   -2.9365   -4.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8854   -2.1873   -5.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3424   -2.1951   -4.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1130   -3.4289   -4.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1310   -3.9608   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6684   -3.9286   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  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
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  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 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  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 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
$$$$

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2024-06-30, 147👍, 0💬