Molecule FYI-1000444

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Molecule Summary:

ID: FYI-1000444
SMILES: CCCC(/C=C/C=C/N(=O)=O)OC1C=CCCC1

Received at FYIcenter.com on: 2021-06-29

Molecule ID: FYI-1000444 Edit

Molecule Structure SMILES String: CCCC(/C=C/C=C/N(=O)=O)OC1C=CCCC1

Download SDF Download SVG Structure in 2D SDF:

FYI-1000444
FYIcenter.com

 39 39  0  0  0  0  0  0  0  0999 V2000
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 13 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000444-3D
FYIcenter.com

 39 39  0  0  1  0  0  0  0  0999 V2000
    0.7167   -0.0082    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.0033   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    1.2085    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    1.2187    0.4169 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8043    1.2992   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253    0.3080   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    0.3754   -3.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867   -0.6328   -3.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186   -0.5265   -5.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    0.5075   -5.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864   -1.5119   -5.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    2.3421    1.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882    2.4552    2.4738 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5479    1.3151    3.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    1.4752    4.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    2.8145    4.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822    3.9016    4.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813    3.8157    2.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564   -0.8742   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443    0.8962   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -0.0671    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814    0.0148   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -0.9231    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.1810    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    2.1453    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337    0.2960    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    2.2226   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -0.6046   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    1.2885   -3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -1.5811   -3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    2.4760    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448    0.3027    2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7833    0.6036    4.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747    3.0856    4.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849    2.7439    5.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    4.8878    4.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132    3.7862    4.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    3.9890    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    4.6203    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  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 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
$$$$

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2022-11-16, 1738👍, 0💬