Molecule FYI-1005552

A

Molecule Summary:

ID: FYI-1005552
Names:
InChIKey: ZUBWUVSHSQFYJY-UHFFFAOYSA-N
SMILES: CCCCCC(=O)c2cc1c(C)cc(=O)oc1cc2N(C)c3ccccc3

Received at FYIcenter.com on: 2023-11-06

Molecule ID: FYI-1005552 Edit

Molecule Structure InChIKey: ZUBWUVSHSQFYJY-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCC(=O)c2cc1c(C)cc(=O)oc1cc2N(C)c3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005552
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.3367    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    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
    9.6995    7.0000    0.0000 C   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
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    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
    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
    7.2746    4.2000    0.0000 N   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    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
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   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
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   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  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 26 10  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005552-3D
FYIcenter.com

 52 54  0  0  0  0  0  0  0  0999 V2000
   11.6426    0.8795   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7598   -0.2966   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998    0.1569    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186   -1.0426    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3619   -0.6196    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058   -1.7947    2.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918   -1.7901    1.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530   -2.9047    2.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1487   -2.4672    3.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8475   -3.3449    4.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9480   -2.9498    5.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5487   -1.5733    5.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4605   -3.8892    6.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9933   -5.2814    6.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4623   -6.0786    7.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0381   -5.6391    5.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4656   -4.6765    4.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900   -5.1398    3.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066   -4.2782    2.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870   -4.8772    1.9423 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942   -4.2619    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649   -6.0220    2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -6.3188    3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -7.4533    3.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -8.3143    2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -8.0440    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -6.9178    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5397    0.5255   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9599    1.4377    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1128    1.5652   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3338   -0.9840    0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4813   -0.8472   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9353    0.8613   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7862    0.6894    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173   -1.7484    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3235   -1.5726    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384   -0.0083    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041    0.0190    2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3652   -1.4071    3.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1319   -0.8983    4.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6229   -1.6337    5.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4159   -1.0969    6.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2733   -3.6697    7.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888   -6.2077    3.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236   -3.4811    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832   -3.8485    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   -4.9779   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146   -5.6548    4.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706   -7.6569    4.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -9.1909    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -8.7106    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347   -6.7892    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  2  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-09, 648👍, 0💬