Molecule FYI-1012763

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A

Molecule Summary:

ID: FYI-1012763
Names:
InChIKey: LLYRQSLGYCENSX-UHFFFAOYSA-O
SMILES: CC(O)c1c(CCCCCCO)c[o+]nc1CCCC(=O)O

Received at FYIcenter.com on: 2024-10-21

Molecule ID: FYI-1012763 Edit

Molecule Structure InChIKey: LLYRQSLGYCENSX-UHFFFAOYSA-O

Molecule Structure SMILES String: CC(O)c1c(CCCCCCO)c[o+]nc1CCCC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1012763
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    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
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    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
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    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
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    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  3  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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 12  9  1  0  0  0  0
 13 21  2  0  0  0  0
 14  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17  7  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012763-3D
FYIcenter.com

 48 48  0  0  1  0  0  0  0  0999 V2000
    1.1460   -0.7724   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -0.1700   -0.4423 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5976   -0.3791   -1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633    1.2632   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    1.5928   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    0.5894   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775    0.3527   -2.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6397   -0.6577   -2.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960   -2.0565   -2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779   -3.0638   -3.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320   -4.4448   -2.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5795   -4.3675   -0.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508    2.9385   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001    3.8599   -0.3453 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.7213    3.6096    0.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027    2.3568    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058    2.3774    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    3.3622    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    3.2114   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    3.3360   -2.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    2.9589   -2.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173    3.8531   -3.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878   -1.7965   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -0.2498   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -0.8433    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -0.8111    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -0.2746   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762   -0.3398   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.0010   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    1.3114   -2.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    0.0299   -2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6512   -0.2729   -2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341   -0.7392   -4.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728   -2.4170   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660   -2.0041   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042   -2.7065   -2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3121   -3.1440   -4.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -5.1569   -2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -4.8361   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4811   -4.0206   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475    3.2249   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    2.7222    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    1.3893    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    4.3895    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238    3.2814    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452    4.0225   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    2.2668   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575    4.1143   -3.5323 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
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  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
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
$$$$

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2024-10-25, 696👍, 0💬