Molecule FYI-1004540

A

Molecule Summary:

ID: FYI-1004540
Names:
InChIKey: ZLLJVMDVTXQAEJ-UHFFFAOYSA-O
SMILES: CC(C)(C)OC(=O)Nc1ccccc1CNC(=O)c2cccc(C#CC[NH3+])c2

Received at FYIcenter.com on: 2023-09-13

Molecule ID: FYI-1004540 Edit

Molecule Structure InChIKey: ZLLJVMDVTXQAEJ-UHFFFAOYSA-O

Molecule Structure SMILES String: CC(C)(C)OC(=O)Nc1ccccc1CNC(=O)c2cccc(C#CC[NH3+])c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004540
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450    3.6396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   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  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  3  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15  6  1  0  0  0  0
 16  5  2  0  0  0  0
 17  2  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20  1  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 22 24  1  0  0  0  0
  1 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004540-3D
FYIcenter.com

 54 55  0  0  0  0  0  0  0  0999 V2000
    2.7241   -0.6330   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.7592   -1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    0.8362   -2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    0.9510   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    1.7747   -0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473    1.7208    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016    0.8818   -0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    2.6456    1.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294    2.9645    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0430    2.7204    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3852    3.0553    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    3.7030    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9625    3.9517    2.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062    3.5487    2.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957    3.7096    3.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    2.4508    4.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    2.2301    4.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501    3.0707    4.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    0.8789    4.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -0.2706    4.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -1.5196    4.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -1.6222    5.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -0.4744    6.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -0.5677    7.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -0.6157    8.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -0.6716    9.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -1.7985    9.0799 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4115    0.7697    5.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -1.4182   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -0.6921    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -0.8682   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.0568   -3.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    0.6804   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    1.8119   -2.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    0.1700   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0560    3.0237    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    2.2602   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0578    2.8110   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8869    3.9842    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623    4.4530    3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    4.4666    3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9155    1.8107    4.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -0.2129    3.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   -2.4125    4.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -2.5977    6.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    0.2399    9.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333   -0.8478   10.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -1.6791    8.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -1.8783    9.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -2.6845    9.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    1.6657    5.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  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 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  2  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  2  0  0  0  0
 20 21  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
$$$$

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2023-09-23, 489👍, 0💬