Molecule FYI-1006093

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A

Molecule Summary:

ID: FYI-1006093
Names:
InChIKey: YZFJTFVPCWEPND-LTDHHRLMSA-N
SMILES: CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)O)O

Received at FYIcenter.com on: 2023-11-26

Molecule ID: FYI-1006093 Edit

Molecule Structure InChIKey: YZFJTFVPCWEPND-LTDHHRLMSA-N

Molecule Structure SMILES String: CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006093
FYIcenter.com

 39 40  0     1  0  0  0  0  0999 V2000
    3.1114   -2.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    0.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001   -1.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5925    0.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881    1.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103   -0.7199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7515    0.2461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6114   -1.2287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3526   -0.2628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2314   -1.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7848   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0604   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7661   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8795   -2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8607   -0.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372   -2.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7898    0.5549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2689   -2.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6236   -0.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9942   -0.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1995   -1.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 31  1  0  0  0  0
  9  2  1  1  0  0  0
  2 32  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  1  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  6  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 33  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
 18 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-1006093-3D
FYIcenter.com

 39 40  0     1  0  0  0  0  0999 V2000
    3.7477   -1.8032   -0.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    0.6617   -1.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    0.6991   -0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -1.4445   -0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    0.3643    1.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -0.9316    0.7402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2698    1.2565    0.1144 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5512   -1.0474   -0.6182 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8389    0.4047   -1.0316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3116   -0.7997    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.6042   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    0.3604   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    0.2989    1.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -0.3027   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393    0.2044   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118    1.6620   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6316   -0.7054    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0801   -0.4816    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -1.7648    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    2.1773    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -1.5443   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    0.6494   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   -1.7599    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579   -0.6676    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    2.1618    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827    2.2844   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    0.0535   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -0.3703    2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    1.2868    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -0.0485    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012   -2.6933   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    0.0311   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0755    1.8866   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6196    2.2565    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    2.0002   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122   -1.7364    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6954   -1.0435   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3813    0.5668    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3047   -0.8469    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 31  1  0  0  0  0
  2  9  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 33  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
 18 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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2023-12-01, 2117👍, 0💬