Molecule FYI-1006308

A

Molecule Summary:

ID: FYI-1006308
Names:
InChIKey: IKUDMBCBGPFJRR-UHFFFAOYSA-N
SMILES: O=C4CCC(N3Cc2cc(CNC(=O)c1ccccc1)ccc2C3=O)C(=O)N4

Received at FYIcenter.com on: 2023-12-08

Molecule ID: FYI-1006308 Edit

Molecule Structure InChIKey: IKUDMBCBGPFJRR-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4CCC(N3Cc2cc(CNC(=O)c1ccccc1)ccc2C3=O)C(=O)N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006308
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
   10.5456    8.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3332    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208    8.4655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    6.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    6.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924    4.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3332   10.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456   11.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456   12.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3332   13.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   12.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   11.2655    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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
 14  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 21 15  1  0  0  0  0
 22 21  2  0  0  0  0
 23  2  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006308-3D
FYIcenter.com

 47 50  0     1  0  0  0  0  0999 V2000
   -2.7184   -2.0454    2.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -1.1330   -1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3281    2.6260   -0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    1.0688   -1.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -0.3973    0.4267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0378    0.7696   -0.8129 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613   -1.0829   -0.8844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    0.1543    0.6452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9875    0.0960   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920    1.6470    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759   -0.7566   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2738   -1.4214    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963    2.1905    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018   -0.1358   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -0.7573   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3652    1.9108   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -2.5550    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   -1.6683   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -2.5589    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -1.6963   -1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    0.2692   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235    0.7423   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    1.8587   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    0.0706    0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386    2.3035    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846    0.5153    1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4077    1.6317    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0384   -0.7821    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6019    3.1725   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678   -0.0028    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570    1.9789    1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 37  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 42  1  0  0  0  0
  8 10  1  0  0  0  0
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  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
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 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-17, 341👍, 0💬