Molecule FYI-1007887

A

Molecule Summary:

ID: FYI-1007887
Names:
InChIKey: WLLAXEJJXXBMNU-JNJFRLMHSA-N
SMILES: COc3ccc(/C=N/n1c(S)nnc1c2cccc(/C=C/C(=O)O)c2)c(O)c3

Received at FYIcenter.com on: 2024-03-20

Molecule ID: FYI-1007887 Edit

Molecule Structure InChIKey: WLLAXEJJXXBMNU-JNJFRLMHSA-N

Molecule Structure SMILES String: COc3ccc(/C=N/n1c(S)nnc1c2cccc(/C=C/C(=O)O)c2)c(O)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007887
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.2747    6.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7114    3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0429    3.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3340    5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6710    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395    3.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991    4.6988    0.0000 O   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  2  1  0  0  0  0
  5  4  2  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
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 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  2  0  0  0  0
 27 20  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007887-3D
FYIcenter.com

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.9719   -1.0968   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    0.1255   -0.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    1.2435   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    1.3048   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.5246   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002    3.7065   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    4.9757    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    6.1242    0.2938 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479    7.2581    0.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6193    7.5202   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    6.4659   -1.9241 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390    8.7523   -0.5762 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364    9.3655    0.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    8.4963    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    8.8416    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    9.7709    2.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   10.2174    3.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    9.7767    3.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    8.8650    2.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    8.4892    2.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    7.3172    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    7.0115    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    7.7683    2.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0670    0.4077   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    2.5235   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7815   10.1648    4.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8668    6.5415    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3833    2.3868    0.2853 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
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  2  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 39  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
$$$$

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2024-04-14, 187👍, 0💬