Molecule FYI-1013825

A

Molecule Summary:

ID: FYI-1013825
Names:
InChIKey: AIGAWJRNWKSRER-RTSYTFGCSA-N
SMILES: C/C(/C=C/C(=O)O)=C\\C(C)=C2C=C1CC(O)C(C)(O)C(=O)C1(O)CN2/C=C/CO

Received at FYIcenter.com on: 2025-01-30

Molecule ID: FYI-1013825 Edit

Molecule Structure InChIKey: AIGAWJRNWKSRER-RTSYTFGCSA-N

Molecule Structure SMILES String: C/C(/C=C/C(=O)O)=C\C(C)=C2C=C1CC(O)C(C)(O)C(=O)C1(O)CN2/C=C/CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1013825
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   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
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  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
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    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
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   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
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  2  0  0  0  0
 19 18  1  0  0  0  0
 19 13  1  0  0  0  0
 20 19  2  3  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013825-3D
FYIcenter.com

 56 57  0  0  1  0  0  0  0  0999 V2000
    1.0578    1.1827    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    0.4639    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    0.0459    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -0.2449    2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991   -0.6233    3.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164   -0.6295    3.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.9582    4.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    0.2484   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152    0.5309   -2.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    0.3787   -2.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397    0.6995   -3.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022    0.5097   -3.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975    0.3196   -4.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7012    0.1341   -4.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583   -1.0277   -5.6762 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9216   -2.2656   -4.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5330   -1.0165   -7.0937 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0921    0.1042   -7.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8457   -2.2435   -7.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057   -0.8835   -6.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289   -1.7089   -7.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    0.3148   -6.1163 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8340    1.5301   -6.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.1890   -5.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    1.0018   -4.8465 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    2.0359   -5.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    2.3548   -6.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    3.4847   -6.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783    4.3479   -7.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142    1.6154    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    0.4963    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    2.0272   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114   -0.0311    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -0.2208    2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8677   -0.2272   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2491   -0.9759   -5.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1173   -0.1202   -8.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    1.0751   -7.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    0.2102   -8.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -2.4161   -7.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    2.1635   -6.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -0.8467   -5.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    0.4742   -6.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    2.6458   -4.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    1.7662   -7.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    4.0641   -5.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285    3.1033   -6.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    4.5784   -7.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  3  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
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 12 40  1  0  0  0  0
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 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
$$$$

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2025-02-16, 1135👍, 0💬