Molecule FYI-1004541

A

Molecule Summary:

ID: FYI-1004541
Names:
InChIKey: ZLLJVMDVTXQAEJ-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)Nc1ccccc1CNC(=O)c2cccc(C#CCN)c2

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

Molecule ID: FYI-1004541 Edit

Molecule Structure InChIKey: ZLLJVMDVTXQAEJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)OC(=O)Nc1ccccc1CNC(=O)c2cccc(C#CCN)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004541
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.2498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   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
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    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  2  1  0  0  0  0
  5  2  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  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
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 21 20  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  3  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 23  2  0  0  0  0
 28 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004541-3D
FYIcenter.com

 53 54  0  0  0  0  0  0  0  0999 V2000
    2.8495   -0.7841    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -0.3474   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783   -1.3629   -2.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -0.3156   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    1.0017   -1.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    1.1621   -1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    0.2457   -1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    2.4741   -1.4309 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652    2.8346   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1736    1.8828   -2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5205    2.1754   -2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728    3.4551   -2.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0870    4.4163   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    4.1135   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184    5.1877   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    4.7414    0.7332 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    4.7284    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    5.0979    0.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    4.2511    2.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    3.2528    3.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    2.8190    4.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    3.3997    4.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    4.4230    4.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    5.1182    4.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    5.8164    5.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    6.6303    6.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475    6.0552    6.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    4.8232    2.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   -1.7741    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -0.0607    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -0.8336    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -2.3677   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -1.4419   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -1.0833   -3.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -1.3022   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671    0.8761   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940    1.3943   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0170    3.6975   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    5.4128   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5784    6.0257   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    4.6726    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195    2.7909    2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885    2.0402    4.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    3.0733    5.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055    7.6674    5.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    6.6189    7.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    6.0844    5.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    6.6343    6.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390    5.5994    2.4427 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
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 12 13  2  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
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 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
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 23 28  1  0  0  0  0
 24 25  3  0  0  0  0
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 26 27  1  0  0  0  0
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 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 1228👍, 0💬